From be657ad03c90ba4317055620da1c55418f2a8829 Mon Sep 17 00:00:00 2001 From: William Hogan Date: Sun, 3 Mar 2024 08:39:25 -0600 Subject: [PATCH] updating files for release v2024-03-03 --- docs/highest-id-by-release.md | 1 + docs/release-counts.md | 3 +- src/ontology/imports/apollo_sv_import.owl | 6 +- src/ontology/imports/bfo_import.owl | 4 +- src/ontology/imports/chebi_import.owl | 807 ++++++++++++++++++- src/ontology/imports/go_import.owl | 4 +- src/ontology/imports/obi_import.owl | 4 +- src/ontology/imports/ogms_import.owl | 4 +- src/ontology/imports/omo_import.owl | 4 +- src/ontology/imports/pr_import.owl | 4 +- src/ontology/imports/ro_import.owl | 4 +- src/ontology/mappings/dron-chebi-mapping.csv | 11 +- 12 files changed, 816 insertions(+), 40 deletions(-) diff --git a/docs/highest-id-by-release.md b/docs/highest-id-by-release.md index da27686..dbba198 100644 --- a/docs/highest-id-by-release.md +++ b/docs/highest-id-by-release.md @@ -1,5 +1,6 @@ | release | highest id | | --- | --- | +| v2024-03-03 | DRON_01002928 | | v2024-02-20 | DRON_00996982 | | v2023-08-17 | DRON_00991305 | | v2023-06-11 | DRON_00984401 | diff --git a/docs/release-counts.md b/docs/release-counts.md index 2d0faa4..686119f 100644 --- a/docs/release-counts.md +++ b/docs/release-counts.md @@ -10,4 +10,5 @@ | v2023-05-19 | 2023-03 | 7304 | 4017 | 89648 | 571025 | | v2023-06-11 | 2023-03 | 7318 | 3323 | 89648 | 571025 | | v2023-08-17 | 2023-06 | 7322 | 3333 | 89879 | 577594 | -| v2024-02-20 | 2023-09 | 7344 | 4053 | 90155 | 582913 | +| v2024-02-20 | 2023-09 | 7344 | 4053 | 90155 | 582913 | +| v2024-03-03 | 2023-12 | 7359 | 4075 | 90357 | 588573 | diff --git a/src/ontology/imports/apollo_sv_import.owl b/src/ontology/imports/apollo_sv_import.owl index b9bc6a5..95c79f6 100644 --- a/src/ontology/imports/apollo_sv_import.owl +++ b/src/ontology/imports/apollo_sv_import.owl @@ -7,9 +7,9 @@ Prefix(rdfs:=) Ontology( - -Annotation( ) -Annotation(owl:versionInfo "2024-02-19") + +Annotation( ) +Annotation(owl:versionInfo "2024-03-02") Declaration(Class()) Declaration(Class()) diff --git a/src/ontology/imports/bfo_import.owl b/src/ontology/imports/bfo_import.owl index 6db0790..0b705ec 100644 --- a/src/ontology/imports/bfo_import.owl +++ b/src/ontology/imports/bfo_import.owl @@ -7,9 +7,9 @@ Prefix(rdfs:=) Ontology( - + Annotation( ) -Annotation(owl:versionInfo "2024-02-19") +Annotation(owl:versionInfo "2024-03-02") Declaration(Class()) Declaration(Class()) diff --git a/src/ontology/imports/chebi_import.owl b/src/ontology/imports/chebi_import.owl index d289758..f935d80 100644 --- a/src/ontology/imports/chebi_import.owl +++ b/src/ontology/imports/chebi_import.owl @@ -7,8 +7,8 @@ Prefix(rdfs:=) Ontology( - -Annotation(owl:versionInfo "2024-02-19") + +Annotation(owl:versionInfo "2024-03-02") Declaration(Class()) Declaration(Class()) @@ -750,6 +750,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -772,6 +774,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1060,6 +1063,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1384,6 +1388,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1600,6 +1605,8 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1613,7 +1620,10 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -1623,8 +1633,13 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -5076,6 +5091,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8112,6 +8128,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -8179,6 +8196,7 @@ Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) +Declaration(Class()) Declaration(Class()) Declaration(Class()) Declaration(Class()) @@ -18370,7 +18388,7 @@ AnnotationAssertion(Annotation( "CHEBI:135363") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "tiemonium") -SubClassOf( ) +SubClassOf( ) # Class: (oxetorone) @@ -19511,7 +19529,7 @@ AnnotationAssertion(Annotation( "CHEBI:135534") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "lapyrium chloride") -SubClassOf( ) +SubClassOf( ) # Class: (etofibrate) @@ -26430,6 +26448,39 @@ SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (sphingosine-1-phosphate receptor antagonist) + +AnnotationAssertion( "An antagonist that binds to and blocks sphingosine 1-phosphate receptors, a class of G protein-coupled receptors that are targets of the lipid signalling molecule sphingosine-1-phosphate (S1P).") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "EDG receptor antagonist") +AnnotationAssertion(Annotation( "ChEBI") "S1P receptor antagonist") +AnnotationAssertion(Annotation( "ChEBI") "S1P receptor antagonists") +AnnotationAssertion(Annotation( "ChEBI") "SIP antagonist") +AnnotationAssertion(Annotation( "ChEBI") "SIP antagonists") +AnnotationAssertion(Annotation( "ChEBI") "sphingosine 1-phosphate receptor antagonist") +AnnotationAssertion(Annotation( "ChEBI") "sphingosine 1-phosphate receptor antagonists") +AnnotationAssertion(Annotation( "ChEBI") "sphingosine-1-phosphate receptor antagonists") +AnnotationAssertion( "CHEBI:144987") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "sphingosine-1-phosphate receptor antagonist") +SubClassOf( ) + +# Class: (sphingosine-1-phosphate receptor 1 antagonist) + +AnnotationAssertion( "Any sphingosine-1-phosphate receptor (S1PR) antagonist that acts as an antagonist for the subtype 1 receptors (S1PR1).") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:20823564") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21798372") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22214363") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26291341") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "S1PR1 antagonist") +AnnotationAssertion(Annotation( "ChEBI") "S1PR1 antagonists") +AnnotationAssertion(Annotation( "ChEBI") "sphingosine-1-phosphate receptor 1 antagonists") +AnnotationAssertion( "CHEBI:144998") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "sphingosine-1-phosphate receptor 1 antagonist") +SubClassOf( ) + # Class: (steviol(1-)) AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of steviol, obtained by deprotonation of the carboxy group.") @@ -27196,6 +27247,58 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (motixafortide) + +AnnotationAssertion( "A heterodetic cyclic peptide that has antineoplastic activity. It is a CXC chemokine receptor 4 (CXCR4) antagonist with an IC50 value of 0.8 nM and is currently under clinical investigation for the treatment of hematological malignancies, solid tumors, and stem cell mobilization. It was granted orphan drug designation by the FDA for the treatment of pancreatic cancer in 2019.") +AnnotationAssertion( "0") +AnnotationAssertion( "C97H144FN33O19S2") +AnnotationAssertion( "InChI=1S/C97H144FN33O19S2/c98-60-33-31-58(32-34-60)78(135)119-65(19-8-42-113-93(104)105)79(136)121-68(21-10-44-115-95(108)109)83(140)126-73(51-56-25-30-57-14-1-2-15-59(57)48-56)87(144)130-75-53-152-151-52-74(88(145)118-63(77(101)134)18-7-41-112-92(102)103)129-84(141)69(23-12-46-117-97(111)150)122-81(138)66(20-9-43-114-94(106)107)124-86(143)72(50-55-28-37-62(133)38-29-55)128-90(147)76-24-13-47-131(76)91(148)70(17-4-6-40-100)125-82(139)64(16-3-5-39-99)120-80(137)67(22-11-45-116-96(110)149)123-85(142)71(127-89(75)146)49-54-26-35-61(132)36-27-54/h1-2,14-15,25-38,48,63-76,132-133H,3-13,16-24,39-47,49-53,99-100H2,(H2,101,134)(H,118,145)(H,119,135)(H,120,137)(H,121,136)(H,122,138)(H,123,142)(H,124,143)(H,125,139)(H,126,140)(H,127,146)(H,128,147)(H,129,141)(H,130,144)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H3,110,116,149)(H3,111,117,150)/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-/m0/s1") +AnnotationAssertion( "JJVZSYKFCOBILL-KZGZZEQFSA-N") +AnnotationAssertion( "2159.550") +AnnotationAssertion( "2158.07417") +AnnotationAssertion( "[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:664334-36-5") +AnnotationAssertion( "DrugBank:DB14939") +AnnotationAssertion( "KEGG:D12281") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:12935890") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:15207725") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17525235") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19322207") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19584281") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21138752") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22925564") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22992418") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23637121") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23906028") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24246358") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24502926") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28280274") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28835380") +AnnotationAssertion( "Wikipedia:Motixafortide") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-26,29-bis(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-17-{[(2S)-2-{[(2S)-5-carbamimidamido-2-{[(2S)-5-carbamimidamido-2-(4-fluorobenzamido)pentanoyl]amino}pentanoyl]amino}-3-(naphthalen-2-yl)propanoyl]amino}-6-(3-carbamimidamidopropyl)-9,23-bis[3-(carbamoylamino)propyl]-3,20-bis(4-hydroxybenzyl)-1,4,7,10,18,21,24,27,30-nonaoxotriacontahydro-1H,16H-pyrrolo[2,1-p][1,2,5,8,11,14,17,20,23,26,29]dithianonaazacyclodotriacontine-12-carboxamide (non-preferred name)") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "4F-benzoyl-TN14003") +AnnotationAssertion(Annotation( "ChemIDplus") "BKT 140") +AnnotationAssertion(Annotation( "ChEBI") "BKT-140") +AnnotationAssertion(Annotation( "ChEBI") "BKT140") +AnnotationAssertion(Annotation( "ChEBI") "BL 8040") +AnnotationAssertion(Annotation( "ChemIDplus") "BL-8040") +AnnotationAssertion(Annotation( "ChEBI") "BL8040") +AnnotationAssertion(Annotation( "ChemIDplus") "TF 14016") +AnnotationAssertion(Annotation( "ChEBI") "TF-14016") +AnnotationAssertion(Annotation( "ChEBI") "TF14016") +AnnotationAssertion(Annotation( "ChEBI") "TN-14003") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "motixafortida") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "motixafortide") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "motixafortidum") +AnnotationAssertion( "CHEBI:145536") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "motixafortide") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (macrolide lactam) AnnotationAssertion( "A macrolide in which the macrocyclic lactone ring includes an amide group.") @@ -39495,6 +39598,17 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (necroptosis inhibitor) + +AnnotationAssertion( "Any substance that inhibits the process of necroptosis (programmed form of necrosis) in organisms.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "necroptosis inhibitors") +AnnotationAssertion( "CHEBI:167704") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "necroptosis inhibitor") +SubClassOf( ) +SubClassOf( ) + # Class: (acalabrutinib) AnnotationAssertion( "A member of the class of imidazopyrazines that is imidazo[1,5-a]pyrazine substituted by 4-(pyridin-2-ylcarbamoyl)phenyl, (2S)-1-(but-2-ynoyl)pyrrolidin-2-yl, and amino groups at positions 1, 3 and 8, respectively. It is an irreversible second-generation Bruton's tyrosine kinase (BTK) inhibitor that is approved by the FDA for the treatment of adult patients with mantle cell lymphoma (MCL) who have received at least one prior therapy.") @@ -53263,6 +53377,72 @@ AnnotationAssertion( "oteseconazole") SubClassOf( ) +# Class: (palovarotene) + +AnnotationAssertion( "An olefinic compound that is ethene is which a hydrogen at position 1 is replaced by a 4-carboxyphenyl group and a hydrogen at position 2 is replaced by a 5,5,8,8-tetramethyl-3-[(1H-pyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl group (the E-stereoisomer). It is a selective retinoic acid receptor gamma (RARgamma) agonist developed by Ipsen, to reduce the formation of new heterotopic ossification in adults and children with fibrodysplasia ossificans progressiva (FOP), a rare bone disorder.") +AnnotationAssertion( "0") +AnnotationAssertion( "C27H30N2O2") +AnnotationAssertion( "InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+") +AnnotationAssertion( "YTFHCXIPDIHOIA-DHZHZOJOSA-N") +AnnotationAssertion( "414.549") +AnnotationAssertion( "414.23073") +AnnotationAssertion( "CC1(C)CCC(C)(C)C2=C1C=C(CN1C=CC=N1)C(\\C=C\\C1=CC=C(C=C1)C(O)=O)=C2") +AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:410528-02-8") +AnnotationAssertion( "Chemspider:8470763") +AnnotationAssertion( "DrugBank:DB05467") +AnnotationAssertion( "KEGG:D09365") +AnnotationAssertion( "LINCS:LSM-45512") +AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC7208379") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17324249") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19876792") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:26896819") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28960501") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29120519") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30226468") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30698142") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32245464") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34831466") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35384641") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35530413") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35638441") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35646981") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35802768") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35854638") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36052494") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36542308") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36583535") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36802022") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37643264") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37796111") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37804430") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37934835") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37957586") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38130748") +AnnotationAssertion( "Wikipedia:Palovarotene") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "4-{(E)-2-[5,5,8,8-tetramethyl-3-(1H-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl}benzoic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "CLM 001") +AnnotationAssertion(Annotation( "DrugCentral") "CLM-001") +AnnotationAssertion(Annotation( "DrugBank") "R-667") +AnnotationAssertion(Annotation( "DrugBank") "R667") +AnnotationAssertion(Annotation( "DrugBank") "RG-667") +AnnotationAssertion(Annotation( "ChEBI") "RO 3300074") +AnnotationAssertion(Annotation( "DrugCentral") "RO-3300074") +AnnotationAssertion(Annotation( "DrugBank") "RO3300074") +AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Sohonos") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "palovarotene") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "palovaroteno") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "palovarotenum") +AnnotationAssertion( "CHEBI:188559") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "palovarotene") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (Ertugliflozin) AnnotationAssertion( "0") @@ -57026,6 +57206,149 @@ AnnotationAssertion(rdfs:label "bet SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (zuranolone) + +AnnotationAssertion( "A 3-hydroxy steroid that is 5beta-19-norpregnane substituted by hydroxy, methyl, oxo, and 4-cyano-1H-pyrazol-1-yl groups at positions 3, 3, 20 and 21, respectively. It is a positive allosteric modulator of GABAA receptor developed by Sage Therapeutics and Biogen for the treatment of postpartum depression in adults.") +AnnotationAssertion( "0") +AnnotationAssertion( "C25H35N3O2") +AnnotationAssertion( "InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1") +AnnotationAssertion( "HARRKNSQXBRBGZ-GVKWWOCJSA-N") +AnnotationAssertion( "409.574") +AnnotationAssertion( "409.27293") +AnnotationAssertion( "[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@](C)(O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)C(=O)CN1C=C(C=N1)C#N") +AnnotationAssertion(Annotation( "ChEBI") "CAS:1632051-40-1") +AnnotationAssertion( "DrugBank:DB15490") +AnnotationAssertion( "KEGG:D11793") +AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10596067") +AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10729607") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31338688") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31483961") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31774968") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31774969") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32976892") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33387701") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33640861") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34082218") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34124495") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34352138") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34561029") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36724109") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36811520") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36848317") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37041352") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37132201") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37252829") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37366077") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37381161") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37491938") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37557991") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37603679") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37654113") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37683318") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37746458") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37806320") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37849543") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37875578") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37876133") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37882942") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38029628") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38042632") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38045802") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38056137") +AnnotationAssertion( "Wikipedia:Zuranolone") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(3alpha-hydroxy-3beta-methyl-20-oxo-5beta-19-norpregnan-21-yl)-1H-pyrazole-4-carbonitrile") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "1-[(3alpha,5beta)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1H-pyrazole-4-carbonitrile") +AnnotationAssertion(Annotation( "ChEBI") "BIIB-125") +AnnotationAssertion(Annotation( "ChEBI") "BIIB125") +AnnotationAssertion(Annotation( "ChEBI") "S-812217") +AnnotationAssertion(Annotation( "DrugBank") "SAGE 217") +AnnotationAssertion(Annotation( "DrugBank") "SAGE-217") +AnnotationAssertion(Annotation( "DrugBank") "SAGE217") +AnnotationAssertion(Annotation( "ChEBI") "SGE 797") +AnnotationAssertion(Annotation( "ChEBI") "SGE-797") +AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Zurzuvae") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "zuranolone") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "zuranolonum") +AnnotationAssertion( "CHEBI:228302") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "zuranolone") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (vamorolone) + +AnnotationAssertion( "A 3-oxo-Delta(1),Delta(4)-steroid that is pregna-1,4,9(11)-trien-17-ol substituted by oxo, oxo, and hydroxy groups at positions 3, 20, and 21, respectively. It is approved by the FDA for the treatment of patients with Duchenne muscular dystrophy aged 2 years and older.") +AnnotationAssertion( "0") +AnnotationAssertion( "C22H28O4") +AnnotationAssertion( "InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1") +AnnotationAssertion( "ZYTXTXAMMDTYDQ-DGEXFFLYSA-N") +AnnotationAssertion( "356.462") +AnnotationAssertion( "356.19876") +AnnotationAssertion( "[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)C=C[C@]12C") +AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:13209-41-1") +AnnotationAssertion( "DrugBank:DB15114") +AnnotationAssertion( "KEGG:D11000") +AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC9627259") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23498916") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23667681") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24014378") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25392236") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27133900") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28030841") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29524454") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29666400") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29883261") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30120816") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30219580") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30742306") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30745312") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31446438") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31451516") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32434278") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32917814") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32956407") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35076703") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36036925") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36816559") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37440999") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37534133") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37819629") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37927274") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38103149") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38153112") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38335499") +AnnotationAssertion( "Wikipedia:Vamorolone") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "17,21-dihydroxy-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(16alpha)-17,21-dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione") +AnnotationAssertion(Annotation( "ChEBI") "17alpha,21-dihydroxy-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione") +AnnotationAssertion(Annotation( "KEGG_DRUG") Annotation( ) "Agamree") +AnnotationAssertion(Annotation( "ChEBI") "VBP 15") +AnnotationAssertion(Annotation( "ChEBI") "VBP-15") +AnnotationAssertion(Annotation( "DrugBank") "VBP15") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vamorolona") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vamorolone") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "vamorolonum") +AnnotationAssertion( "CHEBI:228304") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "vamorolone") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (NMR chemical shift reference compound) AnnotationAssertion( "Any compound that produces a peak used to reference an NMR spectrum during data pre-processing.") @@ -57258,6 +57581,70 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (fruquintinib) + +AnnotationAssertion( "A member of the class of quinazolines that is quinazoline substituted by [2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy, methoxy, and methoxy groups at positions 4, 6, and 7, respectively. It is a highly potent and selective inhibitor of VEGFR 1, 2 and 3 (IC50 = 33, 0.35, and 35 nM) used for the treatment of metastatic colorectal cancer.") +AnnotationAssertion( "0") +AnnotationAssertion( "C21H19N3O5") +AnnotationAssertion( "InChI=1S/C21H19N3O5/c1-11-19(20(25)22-2)13-6-5-12(7-16(13)28-11)29-21-14-8-17(26-3)18(27-4)9-15(14)23-10-24-21/h5-10H,1-4H3,(H,22,25)") +AnnotationAssertion( "BALLNEJQLSTPIO-UHFFFAOYSA-N") +AnnotationAssertion( "393.399") +AnnotationAssertion( "393.13247") +AnnotationAssertion( "CNC(=O)C1=C(C)OC2=C1C=CC(OC1=NC=NC3=C1C=C(OC)C(OC)=C3)=C2") +AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1194506-26-7") +AnnotationAssertion( "DrugBank:DB11679") +AnnotationAssertion( "KEGG:D11977") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33247124") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33993740") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33998237") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34077681") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35063062") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35216918") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35482571") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35862249") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36331272") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36470443") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36539356") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36623495") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36628898") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36760383") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36937443") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36982913") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37084488") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37193166") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37275454") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37331369") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37364727") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37581770") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37771923") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37796398") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37842200") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38024475") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38051798") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38063405") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38112011") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38130300") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38196522") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38196544") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38202064") +AnnotationAssertion( "Wikipedia:Fruquintinib") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "6-[(6,7-dimethoxyquinazolin-4-yl)oxy]-N,2-dimethyl-1-benzofuran-3-carboxamide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Fruzaqla") +AnnotationAssertion(Annotation( "DrugBank") "HMPL-013") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fruquintinib") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "fruquintinibum") +AnnotationAssertion( "CHEBI:229221") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fruquintinib") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (bexagliflozin) AnnotationAssertion( "A C-glycosyl comprising of beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-({4-[2-(cyclopropyloxy)ethoxy]phenyl}methyl)phenyl group. It is a sodium-glucose co-transporter 2 (SGLT2) inhibitor indicated as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus.") @@ -57321,6 +57708,83 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (etrasimod) + +AnnotationAssertion( "An organic heterotricyclic compound that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by carboxymethyl and [4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy groups at positions 3R and 7, respectively. It is a potent and functional antagonist of the sphingosine-1-phosphate-1 (S1P1) receptor (IC50 = 1.88 nM in CHO cells).") +AnnotationAssertion( "0") +AnnotationAssertion( "C26H26F3NO3") +AnnotationAssertion( "InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1") +AnnotationAssertion( "MVGWUTBTXDYMND-QGZVFWFLSA-N") +AnnotationAssertion( "457.493") +AnnotationAssertion( "457.18648") +AnnotationAssertion( "OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1") +AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1206123-37-6") +AnnotationAssertion( "DrugBank:DB14766") +AnnotationAssertion( "HMDB:HMDB0252121") +AnnotationAssertion( "KEGG:D10930") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25516790") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30872391") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31711921") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33475734") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33566519") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35733960") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36695074") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36756653") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36789612") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36871570") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36871574") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37132407") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37178739") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37221319") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37399559") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37400695") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37711654") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37948883") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37983118") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38051804") +AnnotationAssertion( "Wikipedia:Etrasimod") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(3R)-7-{[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "(R)-2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid") +AnnotationAssertion(Annotation( "ChEBI") "APD 334") +AnnotationAssertion(Annotation( "ChEBI") "APD-334") +AnnotationAssertion(Annotation( "DrugBank") "APD334") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "etrasimod") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "etrasimodum") +AnnotationAssertion( "CHEBI:229230") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "etrasimod") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (etrasimod(1-)) + +AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of etrasimod resulting from the deprotonation of the carboxy group; Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C26H25F3NO3") +AnnotationAssertion( "InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/p-1/t17-/m1/s1") +AnnotationAssertion( "MVGWUTBTXDYMND-QGZVFWFLSA-M") +AnnotationAssertion( "456.486") +AnnotationAssertion( "456.17920") +AnnotationAssertion( "[O-]C(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "[(3R)-7-{[4-cyclopentyl-3-(trifluoromethyl)benzyl]oxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "APD334 anion") +AnnotationAssertion(Annotation( "ChEBI") "etrasimod anion") +AnnotationAssertion( "CHEBI:229232") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "etrasimod(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (ritlecitinib) AnnotationAssertion( "A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted at position 4 by a [(3R,6S)-6-methyl-1-(prop-2-enoyl)piperidin-3-yl]amino group. It is a dual inhibitor of Janus kinase 3 and the TEC family of tyrosine kinases.") @@ -57440,6 +57904,7 @@ AnnotationAssertion(Annotation( "Europe PMC") "PMID:38187079") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38227939") AnnotationAssertion(Annotation( "Europe PMC") "PMID:38231097") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38320967") AnnotationAssertion( "Wikipedia:Fezolinetant") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(4-fluorophenyl)[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]methanone") AnnotationAssertion( "chebi_ontology") @@ -57539,6 +58004,91 @@ AnnotationAssertion( "butanone") SubClassOf( ) +# Class: (durlobactam) + +AnnotationAssertion( "A member of the class of azabicycloalkanes that is (1R,2S,5R)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C8H11N3O6S") +AnnotationAssertion( "InChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6+/m1/s1") +AnnotationAssertion( "BISPBXFUKNXOQY-RITPCOANSA-N") +AnnotationAssertion( "277.250") +AnnotationAssertion( "277.03686") +AnnotationAssertion( "CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS(O)(=O)=O") +AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:1467829-71-5") +AnnotationAssertion( "DrugBank:DB16704") +AnnotationAssertion( "KEGG:D11591") +AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10678025") +AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC5631255") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28835096") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37452667") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37523122") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37603677") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37740370") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37817550") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37839896") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37843305") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38065814") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38092671") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38095417") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38136764") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38258766") +AnnotationAssertion( "Wikipedia:Durlobactam") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(1R,2S,5R)-3-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "DrugBank") "ETX 2514") +AnnotationAssertion(Annotation( "DrugBank") "ETX-2514") +AnnotationAssertion(Annotation( "DrugBank") "ETX2514") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "durlobactam") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "durlobactamum") +AnnotationAssertion( "CHEBI:229539") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "durlobactam") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (sulbactam(1-)) + +AnnotationAssertion( "A monocarboxylic acid anion that is the conjugate base of sulbactam resulting from the deprotonation of the carboxy group; Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C8H10NO5S") +AnnotationAssertion( "InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/p-1/t5-,6+/m1/s1") +AnnotationAssertion( "FKENQMMABCRJMK-RITPCOANSA-M") +AnnotationAssertion( "232.230") +AnnotationAssertion( "232.02852") +AnnotationAssertion( "[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "sulbactam anion") +AnnotationAssertion( "CHEBI:229543") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "sulbactam(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (durlobactam(1-)) + +AnnotationAssertion( "An organosulfate oxoanion that is the conjugate base of durlobactam, obtained by deprotonation of the sulfo group; Major species at pH 7.3.") +AnnotationAssertion( "-1") +AnnotationAssertion( "C8H10N3O6S") +AnnotationAssertion( "InChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/p-1/t5-,6+/m1/s1") +AnnotationAssertion( "BISPBXFUKNXOQY-RITPCOANSA-M") +AnnotationAssertion( "276.240") +AnnotationAssertion( "276.02958") +AnnotationAssertion( "CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "({[(1R,2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy}sulfonyl)oxidanide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "durlobactam anion") +AnnotationAssertion( "CHEBI:229545") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "durlobactam(1-)") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (butenedioic acid) AnnotationAssertion( "0") @@ -57575,6 +58125,37 @@ SubClassOf( ) SubClassOf( ) +# Class: (fatty amide anion) + +AnnotationAssertion( "The conjugate base of a fatty amide, arising from deprotonation of the carboxylic acid group of the corresponding fatty amide.") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "fatty amide anions") +AnnotationAssertion( "CHEBI:229684") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "fatty amide anion") +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + +# Class: (pentostatin(1+)) + +AnnotationAssertion( "Major microspecies at pH 7.3.") +AnnotationAssertion( "+1") +AnnotationAssertion( "C11H17N4O4") +AnnotationAssertion( "InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/p+1/t6-,7+,8+,9?/m0/s1") +AnnotationAssertion( "FPVKHBSQESCIEP-VCWZQCKKSA-O") +AnnotationAssertion( "269.280") +AnnotationAssertion( "269.12443") +AnnotationAssertion( "N1(C2=C([C@@H](CNC=[NH+]2)O)N=C1)[C@@H]3O[C@H](CO)[C@H](C3)O") +AnnotationAssertion(Annotation( "SUBMITTER") "PMID:29056419") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "pentostatin") +AnnotationAssertion( "CHEBI:229687") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "pentostatin(1+)") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (calcium atom) AnnotationAssertion( "0") @@ -59646,10 +60227,10 @@ SubClassOf( (gluconate) -AnnotationAssertion( "0") +AnnotationAssertion( "-1") AnnotationAssertion( "C6H11O7") -AnnotationAssertion( "195.148") -AnnotationAssertion( "195.05048") +AnnotationAssertion( "195.14730") +AnnotationAssertion( "195.05103") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "gluconate") AnnotationAssertion( "chebi_ontology") AnnotationAssertion( "CHEBI:24265") @@ -65856,7 +66437,7 @@ AnnotationAssertion( "FQPFAHBPWDRTLU-UHFFFAOYSA-N") AnnotationAssertion( "420.434") AnnotationAssertion( "420.19820") -AnnotationAssertion( "C(CN)N.C12=C(N(C(=O)N(C1=O)C)C)N=CN2.C12=C(N(C(N(C1=O)C)=O)C)N=CN2") +AnnotationAssertion( "NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:317-34-0") AnnotationAssertion(Annotation( "KEGG DRUG") "CAS:317-34-0") AnnotationAssertion( "DrugBank:DB01223") @@ -70665,6 +71246,7 @@ AnnotationAssertion(Annotation( "Reaxys") "Reaxys:3904573") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "cyclohexanecarboxylate") AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "UniProt") "cyclohexane-1-carboxylate") AnnotationAssertion(Annotation( "ChemIDplus") "cyclohexanecarboxylic acid, ion(1-)") AnnotationAssertion( "CHEBI:27804") AnnotationAssertion( ) @@ -70877,6 +71459,7 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (dodecanal) @@ -73651,11 +74234,8 @@ SubClassOf( ObjectSomeValuesFrom( "A racemate comprising equimolar amounts of (R)- and (S)-lactic acid.") AnnotationAssertion( "0") AnnotationAssertion( "C3H6O3") -AnnotationAssertion( "InChI=1S/2C3H6O3/c2*1-2(4)3(5)6/h2*2,4H,1H3,(H,5,6)/t2*2-/m10/s1") -AnnotationAssertion( "KVZLHPXEUGJPAH-QNDGGIRCSA-N") -AnnotationAssertion( "180.156") -AnnotationAssertion( "180.06339") -AnnotationAssertion( "C(=O)([C@@H](O)C)O.C(=O)([C@H](O)C)O") +AnnotationAssertion( "90.07794") +AnnotationAssertion( "90.03169") AnnotationAssertion( "CHEBI:24998") AnnotationAssertion( "CHEBI:6351") AnnotationAssertion(Annotation( "Beilstein") "Beilstein:1209341") @@ -76068,7 +76648,7 @@ SubClassOf( ObjectSomeValuesFrom( (aminophenol) -AnnotationAssertion( "A substituted aniline carrying a hydroxy substituent.") +AnnotationAssertion( "A substituted aniline carrying a hydroxy substituent. A 'closed class'.") AnnotationAssertion( "0") AnnotationAssertion( "C6H7NO") AnnotationAssertion( "109.126") @@ -79711,6 +80291,7 @@ AnnotationAssertion(rdfs:label "fat SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (methanediide) @@ -81042,7 +81623,6 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "L-glutamate(1-)") SubClassOf( ) -SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) @@ -81873,6 +82453,7 @@ AnnotationAssertion( "pentacarbonyliron") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (thiocarbonyl group) @@ -91359,6 +91940,7 @@ AnnotationAssertion( "silver(1+) nitrate") SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (sodium acetate trihydrate) @@ -100279,7 +100861,9 @@ AnnotationAssertion(Annotation( "CHEBI:33703") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "amino-acid cation") +SubClassOf( ) SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (alpha-amino acid) @@ -100307,6 +100891,7 @@ AnnotationAssertion( "alpha-amino acid") SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) # Class: (beta-amino acid) @@ -100362,6 +100947,7 @@ AnnotationAssertion(rdfs:label "ami SubClassOf( ) SubClassOf( ) SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (capreomycin) @@ -100446,6 +101032,7 @@ AnnotationAssertion( ) AnnotationAssertion(rdfs:label "alpha-amino-acid cation") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (carbohydrate acid) @@ -113851,7 +114438,7 @@ AnnotationAssertion( "ClR") AnnotationAssertion( "35.453") AnnotationAssertion( "34.96885") -AnnotationAssertion( "*Cl") +AnnotationAssertion( "Cl[*]") AnnotationAssertion( "MetaCyc:Chlorides") AnnotationAssertion( "Wikipedia:Organochloride") AnnotationAssertion(Annotation( "ChEBI") "organochlorine compound") @@ -122166,6 +122753,7 @@ SubClassOf( (ectoparasiticide) +AnnotationAssertion( "Wikipedia:Ectoparasiticide") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "ectoparasiticides") AnnotationAssertion( "CHEBI:38956") @@ -126204,9 +126792,9 @@ AnnotationAssertion( "KEGG:C00738") AnnotationAssertion(Annotation( "KEGG_COMPOUND") "D-Hexose") AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "D-hexopyranose") -AnnotationAssertion(Annotation( "UniProt") "D-hexose") AnnotationAssertion( "chebi_ontology") AnnotationAssertion(Annotation( "ChEBI") "D-hexoses") +AnnotationAssertion(Annotation( "UniProt") "a D-hexose") AnnotationAssertion( "CHEBI:4194") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "D-hexose") @@ -140557,6 +141145,17 @@ AnnotationAssertion(rdfs:label "thi SubClassOf( ) SubClassOf( ) +# Class: (benzoimidazothiazole) + +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "benzoimidazothiazoles") +AnnotationAssertion( "CHEBI:48904") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "benzoimidazothiazole") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) + # Class: (imidazothiazole) AnnotationAssertion( "chebi_ontology") @@ -221525,6 +222124,73 @@ SubClassOf( ObjectSomeValuesFrom( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (quizartinib) + +AnnotationAssertion( "A member of the class of phenylureas that is urea in which one of the amino groups has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group while the other has been substituted by a phenyl group substituted at the para- position by an imidazo[2,1-b][1,3]benzothiazol-2-yl group that, in turn, is substituted at position 7 by a 2-(morpholin-4-yl)ethoxy group.") +AnnotationAssertion( "0") +AnnotationAssertion( "C29H32N6O4S") +AnnotationAssertion( "InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)") +AnnotationAssertion( "CVWXJKQAOSCOAB-UHFFFAOYSA-N") +AnnotationAssertion( "560.669") +AnnotationAssertion( "560.22057") +AnnotationAssertion( "S1C2=C(N3C1=NC(=C3)C4=CC=C(NC(=O)NC5=NOC(C(C)(C)C)=C5)C=C4)C=CC(OCCN6CCOCC6)=C2") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:950769-58-1") +AnnotationAssertion( "HMDB:HMDB0257064") +AnnotationAssertion( "KEGG:D09955") +AnnotationAssertion( "LINCS:LSM-1037") +AnnotationAssertion( "PDBeChem:P30") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19654408") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22875611") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23412931") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23497317") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23967177") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24070241") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24518522") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:24883179") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25145428") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25775444") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25837374") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25847190") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29212189") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30997851") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31114157") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:32772726") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:33415416") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35680789") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36473282") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37116523") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37145493") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37245251") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37253972") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37698367") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37715270") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37741898") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37871118") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37945814") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38051808") +AnnotationAssertion(Annotation( "Reaxys") "Reaxys:12981016") +AnnotationAssertion( "Wikipedia:Quizartinib") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChemIDplus") "AC 010220") +AnnotationAssertion(Annotation( "ChemIDplus") "AC 220") +AnnotationAssertion(Annotation( "ChemIDplus") "AC010220") +AnnotationAssertion(Annotation( "ChemIDplus") "AC220") +AnnotationAssertion(Annotation( "ChemIDplus") "N-(5-(1,1-Dimethylethyl)isoxazol-3-yl)-N'-(4-(7-(2-(morpholin-4-yl)ethoxy)imidazo(2,1-b)benzothiazol-2-yl)phenyl)urea") +AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Vanflyta") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "quizartinib") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "quizartinibum") +AnnotationAssertion( "CHEBI:90217") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "quizartinib") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (2,7-dibromo-4-hydroxymercurifluorescein(2-)) AnnotationAssertion( "A benzoate anion resulting from deprotonation from the phenol and the carboxy groups of 2,7-dibromo-4-hydroxymercurifluorescein.") @@ -223456,6 +224122,90 @@ SubClassOf( ObjectSomeValuesFrom( )) SubClassOf( ObjectSomeValuesFrom( )) +# Class: (momelotinib) + +AnnotationAssertion( "A benzamide obtained by formal condensation of the carboxy group of 4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzoic acid with the primary amino group of aminoacetonitrile. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis.") +AnnotationAssertion( "0") +AnnotationAssertion( "C23H22N6O2") +AnnotationAssertion( "InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)") +AnnotationAssertion( "ZVHNDZWQTBEVRY-UHFFFAOYSA-N") +AnnotationAssertion( "414.469") +AnnotationAssertion( "414.18042") +AnnotationAssertion( "O=C(NCC#N)C1=CC=C(C=C1)C2=CC=NC(NC3=CC=C(C=C3)N4CCOCC4)=N2") +AnnotationAssertion(Annotation( "ChemIDplus") "CAS:1056634-68-4") +AnnotationAssertion( "DrugBank:DB11763") +AnnotationAssertion( "KEGG:D10315") +AnnotationAssertion( "LINCS:LSM-1141") +AnnotationAssertion( "PDBeChem:C87") +AnnotationAssertion(Annotation( "Europe PMC") "PMCID:PMC10431522") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:19762238") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:21079613") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:23459451") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25322686") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:25511866") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27634203") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:27785927") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28622623") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28930494") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:28960447") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29024542") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29263442") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29275119") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29283448") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29311136") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:29515114") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30087028") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:30105668") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31450973") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:31560729") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:34768286") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35045875") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35255234") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35413417") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35603634") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:35869266") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36349465") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36599841") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36709073") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:36861402") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37021939") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37039727") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37042865") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37517413") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37908862") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37989928") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:38164985") +AnnotationAssertion( "Wikipedia:Momelotinib") +AnnotationAssertion(Annotation( "IUPAC") Annotation( ) "N-(cyanomethyl)-4-{2-[4-(morpholin-4-yl)anilino]pyrimidin-4-yl}benzamide") +AnnotationAssertion( "chebi_ontology") +AnnotationAssertion(Annotation( "ChEBI") "CYT 11387") +AnnotationAssertion(Annotation( "ChEBI") "CYT 387") +AnnotationAssertion(Annotation( "ChEBI") "CYT-11387") +AnnotationAssertion(Annotation( "DrugBank") "CYT-387") +AnnotationAssertion(Annotation( "ChemIDplus") "CYT387") +AnnotationAssertion(Annotation( "LINCS") "GS-0387") +AnnotationAssertion(Annotation( "ChEBI") "LM-1149") +AnnotationAssertion(Annotation( "ChEBI") "N-(cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide") +AnnotationAssertion(Annotation( "ChemIDplus") "N-(cyanomethyl)-4-(2-((4-(morpholin-4-yl)phenyl)amino)pyrimidin-4-yl)benzamide") +AnnotationAssertion(Annotation( "ChEBI") "N-(cyanomethyl)-4-(2-((4-morpholinophenyl)-amino)pyrimidin-4-yl)benzamide") +AnnotationAssertion(Annotation( "ChEBI") "N-(cyanomethyl)-4-[2-[4-(4-morpholinyl)anilino]-4-pyrimidinyl]benzamide") +AnnotationAssertion(Annotation( "DrugBank") Annotation( ) "Ojjaara") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "momelotinib") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "momelotinibum") +AnnotationAssertion( "CHEBI:91407") +AnnotationAssertion( ) +AnnotationAssertion(rdfs:label "momelotinib") +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) +SubClassOf( ObjectSomeValuesFrom( )) + # Class: (silver(1+) sulfadiazinate) AnnotationAssertion( "0") @@ -224559,12 +225309,23 @@ AnnotationAssertion( "Beilstein") "Beilstein:4192832") AnnotationAssertion(Annotation( "ChemIDplus") "CAS:68373-14-8") AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:68373-14-8") +AnnotationAssertion(Annotation( "KEGG COMPOUND") "CAS:69388-84-7") AnnotationAssertion(Annotation( "DrugCentral") "Drug_Central:2492") +AnnotationAssertion( "HMDB:HMDB0258566") AnnotationAssertion( "KEGG:C07770") -AnnotationAssertion( "KEGG:C14001") -AnnotationAssertion( "KEGG:D02223") AnnotationAssertion( "KEGG:D08533") AnnotationAssertion( "LINCS:LSM-5553") +AnnotationAssertion( "PDBeChem:0RN") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:11220688") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17422866") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17422867") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:17630699") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:18611714") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:22974281") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37603677") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:37679343") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8557585") +AnnotationAssertion(Annotation( "Europe PMC") "PMID:8935129") AnnotationAssertion( "Patent:BE867859") AnnotationAssertion( "Patent:US4234579") AnnotationAssertion( "Wikipedia:Sulbactam") @@ -224572,14 +225333,18 @@ AnnotationAssertion(Annotation( "chebi_ontology") AnnotationAssertion(Annotation( "ChemIDplus") "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide") AnnotationAssertion(Annotation( "IUPAC") "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide") +AnnotationAssertion(Annotation( "DrugBank") "CP 45899") +AnnotationAssertion(Annotation( "DrugBank") "CP-45899") +AnnotationAssertion(Annotation( "DrugBank") "CP45899") AnnotationAssertion(Annotation( "ChEBI") "penicillanic acid 1,1-dioxide") AnnotationAssertion(Annotation( "ChEBI") "penicillanic acid sulfone") -AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulbactam") -AnnotationAssertion(Annotation( "ChemIDplus") Annotation( ) "sulbactamum") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulbactam") +AnnotationAssertion(Annotation( "WHO_MedNet") Annotation( ) "sulbactamum") AnnotationAssertion( "CHEBI:9321") AnnotationAssertion( ) AnnotationAssertion(rdfs:label "sulbactam") SubClassOf( ) +SubClassOf( ObjectSomeValuesFrom( )) # Class: (sulconazole) diff --git a/src/ontology/imports/go_import.owl b/src/ontology/imports/go_import.owl index 2fe7939..05e7bcf 100644 --- a/src/ontology/imports/go_import.owl +++ b/src/ontology/imports/go_import.owl @@ -7,9 +7,9 @@ Prefix(rdfs:=) Ontology( - + Annotation( ) -Annotation(owl:versionInfo "2024-02-19") +Annotation(owl:versionInfo "2024-03-02") Declaration(Class()) Declaration(Class()) diff --git a/src/ontology/imports/obi_import.owl b/src/ontology/imports/obi_import.owl index bc4a0f8..e639cca 100644 --- a/src/ontology/imports/obi_import.owl +++ b/src/ontology/imports/obi_import.owl @@ -7,9 +7,9 @@ Prefix(rdfs:=) Ontology( - + Annotation( ) -Annotation(owl:versionInfo "2024-02-19") +Annotation(owl:versionInfo "2024-03-02") Declaration(Class()) Declaration(Class()) diff --git a/src/ontology/imports/ogms_import.owl b/src/ontology/imports/ogms_import.owl index 097a658..a2dc0e0 100644 --- a/src/ontology/imports/ogms_import.owl +++ b/src/ontology/imports/ogms_import.owl @@ -7,9 +7,9 @@ Prefix(rdfs:=) Ontology( - + Annotation( ) -Annotation(owl:versionInfo "2024-02-19") +Annotation(owl:versionInfo "2024-03-02") Declaration(Class()) Declaration(AnnotationProperty()) diff --git a/src/ontology/imports/omo_import.owl b/src/ontology/imports/omo_import.owl index e2174b7..ace6153 100644 --- a/src/ontology/imports/omo_import.owl +++ b/src/ontology/imports/omo_import.owl @@ -7,9 +7,9 @@ Prefix(rdfs:=) Ontology( - + Annotation( ) -Annotation(owl:versionInfo "2024-02-19") +Annotation(owl:versionInfo "2024-03-02") Declaration(Class()) Declaration(Class()) diff --git a/src/ontology/imports/pr_import.owl b/src/ontology/imports/pr_import.owl index 64fa56e..f01d86a 100644 --- a/src/ontology/imports/pr_import.owl +++ b/src/ontology/imports/pr_import.owl @@ -7,8 +7,8 @@ Prefix(rdfs:=) Ontology( - -Annotation(owl:versionInfo "2024-02-19") + +Annotation(owl:versionInfo "2024-03-02") Declaration(Class()) Declaration(Class()) diff --git a/src/ontology/imports/ro_import.owl b/src/ontology/imports/ro_import.owl index b502e74..23ef94c 100644 --- a/src/ontology/imports/ro_import.owl +++ b/src/ontology/imports/ro_import.owl @@ -7,9 +7,9 @@ Prefix(rdfs:=) Ontology( - + Annotation( ) -Annotation(owl:versionInfo "2024-02-19") +Annotation(owl:versionInfo "2024-03-02") Declaration(Class()) Declaration(Class()) diff --git a/src/ontology/mappings/dron-chebi-mapping.csv b/src/ontology/mappings/dron-chebi-mapping.csv index 0e43ef5..e5d164d 100644 --- a/src/ontology/mappings/dron-chebi-mapping.csv +++ b/src/ontology/mappings/dron-chebi-mapping.csv @@ -2158,4 +2158,13 @@ http://purl.obolibrary.org/obo/DRON_00994954,http://purl.obolibrary.org/obo/CHEB http://purl.obolibrary.org/obo/DRON_00994948,http://purl.obolibrary.org/obo/CHEBI_229236 http://purl.obolibrary.org/obo/DRON_00993044,http://purl.obolibrary.org/obo/CHEBI_229212 http://purl.obolibrary.org/obo/DRON_00993039,http://purl.obolibrary.org/obo/CHEBI_6700 -http://purl.obolibrary.org/obo/DRON_00994955,http://purl.obolibrary.org/obo/CHEBI_229225 \ No newline at end of file +http://purl.obolibrary.org/obo/DRON_00994955,http://purl.obolibrary.org/obo/CHEBI_229225 +http://purl.obolibrary.org/obo/DRON_00999120,http://purl.obolibrary.org/obo/CHEBI_91407 +http://purl.obolibrary.org/obo/DRON_01001180,http://purl.obolibrary.org/obo/CHEBI_90217 +http://purl.obolibrary.org/obo/DRON_01001190,http://purl.obolibrary.org/obo/CHEBI_228302 +http://purl.obolibrary.org/obo/DRON_01001191,http://purl.obolibrary.org/obo/CHEBI_228304 +http://purl.obolibrary.org/obo/DRON_00996985,http://purl.obolibrary.org/obo/CHEBI_188559 +http://purl.obolibrary.org/obo/DRON_01001192,http://purl.obolibrary.org/obo/CHEBI_229221 +http://purl.obolibrary.org/obo/DRON_01001178,http://purl.obolibrary.org/obo/CHEBI_229539 +http://purl.obolibrary.org/obo/DRON_01001189,http://purl.obolibrary.org/obo/CHEBI_229230 +http://purl.obolibrary.org/obo/DRON_00996984,http://purl.obolibrary.org/obo/CHEBI_145536 \ No newline at end of file