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Merge pull request #13 from obophenotype/refresh20230731
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refresh slim after adding term for OBA
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@ar-ibrahim
ar-ibrahim authored Jul 31, 2023
2 parents 395c1c2 + 09a9b2f commit 561ef68
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209 changes: 207 additions & 2 deletions chebi_slim.obo
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Original file line number Diff line number Diff line change
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format-version: 1.2
data-version: chebi/obophenotype/releases/2023-07-18/chebi_slim.owl
data-version: chebi/obophenotype/releases/2023-07-31/chebi_slim.owl
subsetdef: 1_STAR ""
subsetdef: 2_STAR ""
subsetdef: 3_STAR ""
synonymtypedef: BRAND_NAME ""
synonymtypedef: INN ""
synonymtypedef: IUPAC_NAME ""
ontology: chebi/obophenotype/chebi_slim
property_value: owl:versionInfo "2023-07-18" xsd:string
property_value: owl:versionInfo "2023-07-31" xsd:string

[Term]
id: CHEBI:100147
Expand Down Expand Up @@ -23384,6 +23384,7 @@ relationship: has_role CHEBI:75771 ! mouse metabolite
relationship: has_role CHEBI:77746 ! human metabolite
relationship: has_role CHEBI:86264 ! rat metabolite
relationship: is_conjugate_base_of CHEBI:21547 ! N-acetyl-L-aspartic acid
relationship: is_enantiomer_of CHEBI:195274 ! N-acetyl-D-aspartate(2-)
property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7NO5" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1" xsd:string
Expand Down Expand Up @@ -37809,6 +37810,69 @@ xref: PMID:36863505 {source="Europe PMC"}
is_a: CHEBI:22712 ! benzenes
is_a: CHEBI:78840 ! olefinic compound

[Term]
id: CHEBI:195255
name: gentamicin X2 cation (4+)
namespace: chebi_ontology
def: "Major microspecies at pH 7.3." []
subset: 2_STAR
synonym: "gentamicin X2" RELATED [UniProt]
xref: MetaCyc:CPD-14214 {source="SUBMITTER"}
xref: PMID:23679096 {source="SUBMITTER"}
xref: PMID:29091410 {source="SUBMITTER"}
is_a: CHEBI:77452 ! 2-deoxystreptamine cation
relationship: is_conjugate_acid_of CHEBI:81280 ! Gentamicin X2
property_value: http://purl.obolibrary.org/obo/chebi/charge "+4" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H42N4O10" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/p+4/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HFLKNINDVFJPQT-ZFAMMYHGSA-R" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/mass "486.561" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "486.28790" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1[C@]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3[NH3+])O)O)CO)[NH3+])[NH3+])O)[NH2+]C)(C)O" xsd:string

[Term]
id: CHEBI:195256
name: geneticin cation(4+)
namespace: chebi_ontology
def: "Major microspecies at pH 7.3." []
subset: 2_STAR
synonym: "G418" RELATED [SUBMITTER]
synonym: "geneticin" RELATED [UniProt]
xref: MetaCyc:CPD-14209 {source="SUBMITTER"}
xref: PMID:23679096 {source="SUBMITTER"}
xref: PMID:29091410 {source="SUBMITTER"}
is_a: CHEBI:77452 ! 2-deoxystreptamine cation
relationship: has_functional_parent CHEBI:195255 ! gentamicin X2 cation (4+)
relationship: is_conjugate_acid_of CHEBI:42768 ! geneticin
property_value: http://purl.obolibrary.org/obo/chebi/charge "+4" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H44N4O10" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+4/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BRZYSWJRSDMWLG-CAXSIQPQSA-R" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/mass "500.588" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "500.30355" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1[C@]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3[NH3+])O)O)C(O)C)[NH3+])[NH3+])O)[NH2+]C)(C)O" xsd:string

[Term]
id: CHEBI:195274
name: N-acetyl-D-aspartate(2-)
namespace: chebi_ontology
def: "An N-acyl-D-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-acetyl-D-aspartic acid. Major microspecies at pH 7.3." []
subset: 2_STAR
synonym: "N-acetyl-D-Asp" RELATED [SUBMITTER]
synonym: "N-acetyl-D-aspartate" RELATED [UniProt]
xref: PMID:36690779 {source="SUBMITTER"}
is_a: CHEBI:28965 ! dicarboxylic acid dianion
is_a: CHEBI:58496 ! N-acetyl-D-amino acid anion
relationship: has_functional_parent CHEBI:29990 ! D-aspartate(1-)
relationship: is_enantiomer_of CHEBI:16953 ! N-acetyl-L-aspartate(2-)
property_value: http://purl.obolibrary.org/obo/chebi/charge "-2" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H7NO5" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m1/s1" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OTCCIMWXFLJLIA-SCSAIBSYSA-L" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/mass "173.125" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "173.03352" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/smiles "O=C([O-])[C@H](NC(=O)C)CC([O-])=O" xsd:string

[Term]
id: CHEBI:19569
name: 2-deoxyribose phosphate
Expand Down Expand Up @@ -110374,6 +110438,7 @@ relationship: has_role CHEBI:35441 ! antiinfective agent
relationship: has_role CHEBI:35442 ! antiparasitic agent
relationship: has_role CHEBI:35818 ! coccidiostat
relationship: has_role CHEBI:35820 ! antiprotozoal drug
relationship: is_conjugate_base_of CHEBI:195256 ! geneticin cation(4+)
property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/formula "C20H40N4O10" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1" xsd:string
Expand Down Expand Up @@ -114347,6 +114412,15 @@ synonym: "HFC" RELATED [ChEBI]
is_a: CHEBI:24472 ! halohydrocarbon
is_a: CHEBI:37143 ! organofluorine compound

[Term]
id: CHEBI:46699
name: pyrazolopyridine
namespace: chebi_ontology
subset: 3_STAR
synonym: "pyrazolopyridines" RELATED [ChEBI]
is_a: CHEBI:27171 ! organic heterobicyclic compound
is_a: CHEBI:38101 ! organonitrogen heterocyclic compound

[Term]
id: CHEBI:46700
name: benzoxazole
Expand Down Expand Up @@ -136741,6 +136815,7 @@ synonym: "N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-gluco
synonym: "N-Acetylneuraminoyllactose" RELATED [HMDB]
synonym: "Neu5Aca2-3Galb1-4Glcb" RELATED [ChEBI]
synonym: "Neu5Acalpha2-3Galbeta1-4Glcbeta" RELATED [ChEBI]
synonym: "O-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonulopyranonosyl-(2->3)-O-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose" RELATED [ChEBI]
synonym: "WURCS=2.0/3,3,2/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2" RELATED [GlyTouCan]
xref: Beilstein:4632263 {source="Beilstein"}
xref: GlyGen:G91237TK
Expand Down Expand Up @@ -150468,6 +150543,44 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "146.14120" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "146.05791" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(CC(O)=O)CC(O)=O" xsd:string

[Term]
id: CHEBI:68581
name: EC 3.4.21.6 (coagulation factor Xa) inhibitor
namespace: chebi_ontology
def: "An EC 3.4.21.* (serine endopeptidase) inhibitor that interferes with the action of coagulation factor Xa (EC 3.4.21.6)." []
subset: 3_STAR
synonym: "activated blood-coagulation factor X inhibitor" RELATED [ChEBI]
synonym: "activated blood-coagulation factor X inhibitors" RELATED [ChEBI]
synonym: "activated factor X inhibitor" RELATED [ChEBI]
synonym: "activated factor X inhibitors" RELATED [ChEBI]
synonym: "activated Stuart-Prower factor inhibitor" RELATED [ChEBI]
synonym: "activated Stuart-Prower factor inhibitors" RELATED [ChEBI]
synonym: "autoprothrombin C inhibitor" RELATED [ChEBI]
synonym: "autoprothrombin C inhibitors" RELATED [ChEBI]
synonym: "coagulation factor Xa (EC 3.4.21.6) inhibitor" RELATED [ChEBI]
synonym: "coagulation factor Xa (EC 3.4.21.6) inhibitors" RELATED [ChEBI]
synonym: "coagulation factor Xa inhibitor" RELATED [ChEBI]
synonym: "coagulation factor Xa inhibitors" RELATED [ChEBI]
synonym: "EC 3.4.21.6 (coagulation factor Xa) inhibitors" RELATED [ChEBI]
synonym: "EC 3.4.21.6 inhibitor" RELATED [ChEBI]
synonym: "EC 3.4.21.6 inhibitors" RELATED [ChEBI]
synonym: "factor Xa inhibitor" RELATED [ChEBI]
synonym: "factor Xa inhibitors" RELATED [ChEBI]
synonym: "plasma thromboplastin inhibitor" RELATED [ChEBI]
synonym: "plasma thromboplastin inhibitors" RELATED [ChEBI]
synonym: "prothrombase inhibitor" RELATED [ChEBI]
synonym: "prothrombase inhibitors" RELATED [ChEBI]
synonym: "prothrombinase inhibitor" RELATED [ChEBI]
synonym: "prothrombinase inhibitors" RELATED [ChEBI]
synonym: "Stuart factor inhibitor" RELATED [ChEBI]
synonym: "Stuart factor inhibitors" RELATED [ChEBI]
synonym: "thrombokinase inhibitor" RELATED [ChEBI]
synonym: "thrombokinase inhibitors" RELATED [ChEBI]
synonym: "thromboplastin inhibitor" RELATED [ChEBI]
synonym: "thromboplastin inhibitors" RELATED [ChEBI]
xref: Wikipedia:Factor_Xa_inhibitor
is_a: CHEBI:5924 ! EC 3.4.21.* (serine endopeptidase) inhibitor

[Term]
id: CHEBI:68612
name: EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor
Expand Down Expand Up @@ -153234,6 +153347,65 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "259.32690" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "259.15534" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/smiles "Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1" xsd:string

[Term]
id: CHEBI:72296
name: apixaban
namespace: chebi_ontology
def: "A pyrazolopyridine that is 7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide substituted at position 1 by a 4-methoxyphenyl group and at position 6 by a 4-(2-oxopiperidin-1-yl)phenyl group. It is used for the prevention and treatment of thromboembolic diseases." []
subset: 3_STAR
synonym: "1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC]
synonym: "apixaban" RELATED INN [KEGG_DRUG]
synonym: "apixaban" RELATED INN [WHO_MedNet]
synonym: "apixabanum" RELATED INN [WHO_MedNet]
synonym: "BMS 562247-01" RELATED [ChemIDplus]
synonym: "BMS-562247" RELATED [DrugBank]
synonym: "BMS-562247-01" RELATED [ChemIDplus]
synonym: "Eliquis" RELATED BRAND_NAME [KEGG_DRUG]
xref: CAS:503612-47-3 {source="ChemIDplus"}
xref: CAS:503612-47-3 {source="KEGG DRUG"}
xref: DrugBank:DB06605
xref: KEGG:D03213
xref: Patent:US2007259913
xref: Patent:WO2007022165
xref: Patent:WO2008031782
xref: Patent:WO2010030983
xref: PDBeChem:GG2
xref: PMID:21318583 {source="Europe PMC"}
xref: PMID:21954450 {source="Europe PMC"}
xref: PMID:21985171 {source="Europe PMC"}
xref: PMID:22250655 {source="Europe PMC"}
xref: PMID:22398784 {source="Europe PMC"}
xref: PMID:22686618 {source="Europe PMC"}
xref: PMID:22759198 {source="Europe PMC"}
xref: PMID:23033347 {source="Europe PMC"}
xref: PMID:23043068 {source="Europe PMC"}
xref: PMID:23179181 {source="Europe PMC"}
xref: PMID:23212107 {source="Europe PMC"}
xref: PMID:23218999 {source="Europe PMC"}
xref: PMID:23292264 {source="Europe PMC"}
xref: PMID:23292752 {source="Europe PMC"}
xref: PMID:23305476 {source="Europe PMC"}
xref: PMID:23312927 {source="Europe PMC"}
xref: PMID:23337923 {source="Europe PMC"}
xref: PMID:23342716 {source="Europe PMC"}
xref: PMID:23344716 {source="Europe PMC"}
xref: PMID:23351997 {source="Europe PMC"}
xref: Reaxys:11244786 {source="Reaxys"}
xref: Wikipedia:Apixaban
is_a: CHEBI:24995 ! lactam
is_a: CHEBI:35618 ! aromatic ether
is_a: CHEBI:46699 ! pyrazolopyridine
is_a: CHEBI:48589 ! piperidones
relationship: has_role CHEBI:50249 ! anticoagulant
relationship: has_role CHEBI:68581 ! EC 3.4.21.6 (coagulation factor Xa) inhibitor
property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/formula "C25H25N5O4" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QNZCBYKSOIHPEH-UHFFFAOYSA-N" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/mass "459.49710" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "459.19065" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/smiles "COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O" xsd:string

[Term]
id: CHEBI:72316
name: virulence factor
Expand Down Expand Up @@ -161612,6 +161784,22 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "88.042" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.00347" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/smiles "NC(=O)[*]C([O-])=O" xsd:string

[Term]
id: CHEBI:77452
name: 2-deoxystreptamine cation
namespace: chebi_ontology
def: "An organic cation arising from protonation of the amino groups of any 2-deoxystreptamine antibiotic." []
subset: 3_STAR
synonym: "a 2-deoxystreptamine antibiotic" RELATED [UniProt]
xref: MetaCyc:Deoxystreptamine-Antib {source="SUBMITTER"}
is_a: CHEBI:25697 ! organic cation
is_a: CHEBI:65296 ! primary ammonium ion
property_value: http://purl.obolibrary.org/obo/chebi/charge "+2" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14N2O3R2" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/mass "162.187" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "162.10044" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/smiles "[NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*]" xsd:string

[Term]
id: CHEBI:77484
name: EC 1.1.1.25 (shikimate dehydrogenase) inhibitor
Expand Down Expand Up @@ -165789,6 +165977,23 @@ property_value: http://purl.obolibrary.org/obo/chebi/mass "166.21700" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "166.09938" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(O)CCc1ccc(O)cc1" xsd:string

[Term]
id: CHEBI:81280
name: Gentamicin X2
namespace: chebi_ontology
subset: 2_STAR
xref: CAS:36889-17-5 {source="KEGG COMPOUND"}
xref: KEGG:C17702
is_a: CHEBI:47779 ! aminoglycoside
relationship: is_conjugate_base_of CHEBI:195255 ! gentamicin X2 cation (4+)
property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/formula "C19H38N4O10" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/inchikey "HFLKNINDVFJPQT-ZFAMMYHGSA-N" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/mass "482.52580" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "482.25879" xsd:string
property_value: http://purl.obolibrary.org/obo/chebi/smiles "CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O" xsd:string

[Term]
id: CHEBI:81364
name: Dioxation
Expand Down
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