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Merge pull request #274 from edmcouncil/IDMP-391
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IDMP-391 - The relationship between structure and structural representation should be better defined
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@mereolog
mereolog authored Dec 30, 2022
2 parents f41f65b + 35d6290 commit 7467329
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32 changes: 16 additions & 16 deletions EXT/Examples/AmlodipineExample.rdf
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<owl:imports rdf:resource="https://www.omg.org/spec/LCC/Countries/ISO3166-1-CountryCodes/"/>
<owl:imports rdf:resource="https://www.omg.org/spec/LCC/Languages/ISO639-1-LanguageCodes/"/>
<owl:imports rdf:resource="https://www.omg.org/spec/LCC/Languages/LanguageRepresentation/"/>
<owl:versionIRI rdf:resource="https://spec.pistoiaalliance.org/idmp/ontology/EXT/20220901/Examples/AmlodipineExample/"/>
<owl:versionIRI rdf:resource="https://spec.pistoiaalliance.org/idmp/ontology/EXT/20221201/Examples/AmlodipineExample/"/>
<idmp-chg:hasMaturityLevel rdf:resource="&idmp-chg;Informative"/>
<cmns-av:copyright>Copyright (c) 2022 EDM Council, Inc.</cmns-av:copyright>
<cmns-av:copyright>Copyright (c) 2022 Pistoia Alliance, Inc.</cmns-av:copyright>
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<dct:source rdf:resource="https://www.ebi.ac.uk/chebi/chebiOntology.do?chebiId=CHEBI:2668"/>
<skos:definition>fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina</skos:definition>
<skos:note>It is a long-acting dihydropyridine calcium channel blocker effective in the treatment of angina pectoris and hypertension.</skos:note>
<idmp-sub:hasMolecularFormula>C20H25ClN2O5</idmp-sub:hasMolecularFormula>
<idmp-sub:hasMolecularFormulaByMoiety>C20H25ClN2O5</idmp-sub:hasMolecularFormulaByMoiety>
<idmp-sub:hasMolecularWeight rdf:resource="&idmp-amp;AmlodipineMolecularWeight"/>
<idmp-sub:hasNumberOfMoieties rdf:datatype="&xsd;integer">1</idmp-sub:hasNumberOfMoieties>
<idmp-sub:hasStereochemistry rdf:resource="&idmp-sub;Stereochemistry-Racemic"/>
<idmp-sub:hasStructure rdf:resource="&idmp-amp;AmlodipineMolecularStructure"/>
<idmp-sub:isActiveMoietyOf rdf:resource="&idmp-amp;AmlodipineBesylate"/>
<idmp-sub:isActiveMoietyOf rdf:resource="&idmp-amp;AmlodipineMesylateMonohydrate"/>
<cmns-cls:isClassifiedBy rdf:resource="&idmp-sub;OpticalActivity-EitherDirection"/>
</owl:NamedIndividual>

<owl:NamedIndividual rdf:about="&idmp-amp;AmlodipineAsActiveMoiety">
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<skos:definition>besylate salt of amlodipine, a long-acting calcium channel blocker</skos:definition>
<skos:note>Amlodipine besylate is chemically described as 3-Ethyl-5-methyl (±)-2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate, monobenzenesulphonate. Amlodipine besylate is a white crystalline powder with a molecular weight of 567.1. It is slightly soluble in water and sparingly soluble in ethanol.</skos:note>
<idmp-sub:hasActiveMoiety rdf:resource="&idmp-amp;Amlodipine"/>
<idmp-sub:hasMolecularFormula>C20H25CIN2O5.C6H6O3S</idmp-sub:hasMolecularFormula>
<idmp-sub:hasMolecularFormulaByMoiety>C20H25CIN2O5.C6H6O3S</idmp-sub:hasMolecularFormulaByMoiety>
<idmp-sub:hasMolecularWeight rdf:resource="&idmp-amp;AmlodipineBesylateMolecularWeight"/>
<idmp-sub:hasNumberOfMoieties rdf:datatype="&xsd;integer">2</idmp-sub:hasNumberOfMoieties>
<idmp-sub:hasStereochemistry rdf:resource="&idmp-sub;Stereochemistry-Racemic"/>
<idmp-sub:hasStructure rdf:resource="&idmp-amp;AmlodipineBesylateMolecularStructure"/>
<cmns-cls:isClassifiedBy rdf:resource="&idmp-sub;OpticalActivity-EitherDirection"/>
</owl:NamedIndividual>

<owl:NamedIndividual rdf:about="&idmp-amp;AmlodipineBesylateAsActiveIngredientInNorvasc">
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<owl:NamedIndividual rdf:about="&idmp-amp;AmlodipineBesylateMolecularStructure">
<rdf:type rdf:resource="&idmp-sub;MolecularStructure"/>
<rdfs:label>amlodipine besylate molecular structure</rdfs:label>
<idmp-sub:hasMolecularFormula>C20H25CIN2O5.C6H6O3S</idmp-sub:hasMolecularFormula>
<idmp-sub:hasMolecularFormulaByMoiety>C20H25CIN2O5.C6H6O3S</idmp-sub:hasMolecularFormulaByMoiety>
<idmp-sub:hasMolecularWeight rdf:resource="&idmp-amp;AmlodipineBesylateMolecularWeight"/>
<idmp-sub:hasSimplifiedMolecularInputLineEntrySpecification>OS(=O)(=O)C1=CC=CC=C1.CCOC(=O)C2=C(COCCN)NC(C)=C(C2C3=C(Cl)C=CC=C3)C(=O)OC</idmp-sub:hasSimplifiedMolecularInputLineEntrySpecification>
<idmp-sub:hasStereochemistry rdf:resource="&idmp-sub;Stereochemistry-Racemic"/>
<cmns-cls:isClassifiedBy rdf:resource="&idmp-sub;OpticalActivity-EitherDirection"/>
</owl:NamedIndividual>

<owl:NamedIndividual rdf:about="&idmp-amp;AmlodipineBesylateMolecularWeight">
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<skos:definition>mesylate salt of amlodipine, a long-acting calcium channel blocker</skos:definition>
<skos:note>Amlodipine mesylate monohydrate is chemically described as 3,5-Pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, monomethanesulfonate, monohydrate.</skos:note>
<idmp-sub:hasActiveMoiety rdf:resource="&idmp-amp;Amlodipine"/>
<idmp-sub:hasMolecularFormula>C21H31ClN2O9S</idmp-sub:hasMolecularFormula>
<idmp-sub:hasMolecularFormulaByMoiety>C20H25ClN2O5.CH4O3S.H2O</idmp-sub:hasMolecularFormulaByMoiety>
<idmp-sub:hasMolecularWeight rdf:resource="&idmp-amp;AmlodipineMesylateMonohydrateMolecularWeight"/>
<idmp-sub:hasNumberOfMoieties rdf:datatype="&xsd;integer">3</idmp-sub:hasNumberOfMoieties>
<idmp-sub:hasStereochemistry rdf:resource="&idmp-sub;Stereochemistry-Racemic"/>
<idmp-sub:hasStructure rdf:resource="&idmp-amp;AmlodipineMesylateMonohydrateMolecularStructure"/>
<cmns-av:synonym>amlodipine mesilate monohydrate</cmns-av:synonym>
<cmns-cls:isClassifiedBy rdf:resource="&idmp-sub;OpticalActivity-EitherDirection"/>
</owl:NamedIndividual>

<owl:NamedIndividual rdf:about="&idmp-amp;AmlodipineMesylateMonohydrateAsActiveIngredientInAmlodipineEMC">
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<owl:NamedIndividual rdf:about="&idmp-amp;AmlodipineMesylateMonohydrateMolecularStructure">
<rdf:type rdf:resource="&idmp-sub;MolecularStructure"/>
<rdfs:label>amlodipine mesylate monohydrate molecular structure</rdfs:label>
<idmp-sub:hasMolecularFormula>C21H31ClN2O9S</idmp-sub:hasMolecularFormula>
<idmp-sub:hasMolecularFormulaByMoiety>C20H25ClN2O5.CH4O3S.H2O</idmp-sub:hasMolecularFormulaByMoiety>
<idmp-sub:hasMolecularWeight rdf:resource="&idmp-amp;AmlodipineMesylateMonohydrateMolecularWeight"/>
<idmp-sub:hasSimplifiedMolecularInputLineEntrySpecification>O.CS(O)(=O)=O.CCOC(=O)C1=C(COCCN)NC(C)=C(C1C1=C(Cl)C=CC=C1)C(=O)OC</idmp-sub:hasSimplifiedMolecularInputLineEntrySpecification>
<idmp-sub:hasStereochemistry rdf:resource="&idmp-sub;Stereochemistry-Racemic"/>
<cmns-cls:isClassifiedBy rdf:resource="&idmp-sub;OpticalActivity-EitherDirection"/>
</owl:NamedIndividual>

<owl:NamedIndividual rdf:about="&idmp-amp;AmlodipineMesylateMonohydrateMolecularWeight">
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<owl:NamedIndividual rdf:about="&idmp-amp;AmlodipineMolecularStructure">
<rdf:type rdf:resource="&idmp-sub;MolecularStructure"/>
<rdfs:label>amlodipine molecular structure</rdfs:label>
<idmp-sub:hasMolecularFormula>C20H25ClN2O5</idmp-sub:hasMolecularFormula>
<idmp-sub:hasMolecularFormulaByMoiety>C20H25ClN2O5</idmp-sub:hasMolecularFormulaByMoiety>
<idmp-sub:hasMolecularWeight rdf:resource="&idmp-amp;AmlodipineMolecularWeight"/>
<idmp-sub:hasStereochemistry rdf:resource="&idmp-sub;Stereochemistry-Racemic"/>
<cmns-cls:isClassifiedBy rdf:resource="&idmp-sub;OpticalActivity-EitherDirection"/>
</owl:NamedIndividual>

<owl:NamedIndividual rdf:about="&idmp-amp;AmlodipineMolecularWeight">
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14 changes: 7 additions & 7 deletions EXT/Examples/TerlipressinExample.rdf
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<owl:imports rdf:resource="https://www.omg.org/spec/LCC/Countries/ISO3166-1-CountryCodes/"/>
<owl:imports rdf:resource="https://www.omg.org/spec/LCC/Languages/ISO639-1-LanguageCodes/"/>
<owl:imports rdf:resource="https://www.omg.org/spec/LCC/Languages/LanguageRepresentation/"/>
<owl:versionIRI rdf:resource="https://spec.pistoiaalliance.org/idmp/ontology/EXT/20221101/Examples/TerlipressinExample/"/>
<owl:versionIRI rdf:resource="https://spec.pistoiaalliance.org/idmp/ontology/EXT/20221201/Examples/TerlipressinExample/"/>
<idmp-chg:hasMaturityLevel rdf:resource="&idmp-chg;Informative"/>
<cmns-av:copyright>Copyright (c) 2022 EDM Council, Inc.</cmns-av:copyright>
<cmns-av:copyright>Copyright (c) 2022 Pistoia Alliance, Inc.</cmns-av:copyright>
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<skos:definition>protein that is an analogue of vasopressin used as a vasoactive drug in the management of low blood pressure</skos:definition>
<skos:note>It has been found to be effective when norepinephrine does not help. Indications for use include norepinephrine-resistant septic shock and hepatorenal syndrome. In addition, it is used to treat bleeding esophageal varices.</skos:note>
<skos:note>Terlipressin is currently not available in the United States, or Canada, but it is available in New Zealand, Australia, much of Europe, India, Pakistan and UAE.</skos:note>
<idmp-sub:hasMolecularFormula>C52H75O15N16S2</idmp-sub:hasMolecularFormula>
<idmp-sub:hasMolecularFormulaByMoiety>C52H75O15N16S2</idmp-sub:hasMolecularFormulaByMoiety>
<idmp-sub:hasMolecularWeight rdf:resource="&idmp-trlp;TerlipressinMolecularWeight"/>
<idmp-sub:hasStructure rdf:resource="&idmp-trlp;TerlipressinMolecularStructure"/>
<idmp-sub:isActiveMoietyOf rdf:resource="&idmp-trlp;TerlipressinAcetate"/>
</owl:NamedIndividual>
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<skos:definition>analogue of vasopressin used as a vasoactive for proteomics research</skos:definition>
<skos:note>Synonyms for terlipressin acetate include Gly-Gly-Gly-Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-Nh2 (4-9 Disulfide) Acetate, and as N-(N-(N-Glycylglycyl)Glycyl)-8-L-Lysinevasopressin Acetate.</skos:note>
<idmp-sub:hasActiveMoiety rdf:resource="&idmp-trlp;Terlipressin"/>
<idmp-sub:hasMolecularFormula>C56H92N16O24S2</idmp-sub:hasMolecularFormula>
<idmp-sub:hasMolecularFormulaByMoiety>C52H74N16O15S2.2C2H4O2.5H2O</idmp-sub:hasMolecularFormulaByMoiety>
<idmp-sub:hasMolecularWeight rdf:resource="&idmp-trlp;TerlipressinAcetateMolecularWeight"/>
<idmp-sub:hasStructure rdf:resource="&idmp-trlp;TerlipressinAcetateMolecularStructure"/>
</owl:NamedIndividual>

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<rdf:type rdf:resource="&idmp-sub;MolecularStructure"/>
<rdfs:label>terlipressin acetate molecular structure</rdfs:label>
<rdfs:seeAlso rdf:resource="https://go.drugbank.com/salts/DBSALT002332"/>
<idmp-sub:hasMolecularFormula>C56H92N16O24S2</idmp-sub:hasMolecularFormula>
<idmp-sub:hasMolecularFormulaByMoiety>C52H74N16O15S2.2C2H4O2.5H2O</idmp-sub:hasMolecularFormulaByMoiety>
<idmp-sub:hasMolecularWeight rdf:resource="&idmp-trlp;TerlipressinAcetateMolecularWeight"/>
</owl:NamedIndividual>

<owl:NamedIndividual rdf:about="&idmp-trlp;TerlipressinAcetateMolecularWeight">
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<owl:NamedIndividual rdf:about="&idmp-trlp;TerlipressinMolecularStructure">
<rdf:type rdf:resource="&idmp-sub;MolecularStructure"/>
<rdfs:label>terlipressin molecular structure</rdfs:label>
<idmp-sub:hasMolecularFormula>C52H75O15N16S2</idmp-sub:hasMolecularFormula>
<idmp-sub:hasMolecularFormulaByMoiety>C52H75O15N16S2</idmp-sub:hasMolecularFormulaByMoiety>
<idmp-sub:hasMolecularWeight rdf:resource="&idmp-trlp;TerlipressinMolecularWeight"/>
<idmp-sub:hasSimplifiedMolecularInputLineEntrySpecification>O=C(N)CNC(=O)[C@@H](NC(=O)[C@H]4N(C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)CSSC1)Cc2ccc(O)cc2)Cc3ccccc3)CCC(=O)N)CC(=O)N)CCC4)CCCCN</idmp-sub:hasSimplifiedMolecularInputLineEntrySpecification>
</owl:NamedIndividual>

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