@prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> .
@prefix obo_purl: <http://purl.obolibrary.org/obo/> .
@prefix owl: <http://www.w3.org/2002/07/owl#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix metadata_def: <http://data.bioontology.org/metadata/def/> .
@prefix oboinowl_gen: <http://www.geneontology.org/formats/oboInOwl#> .
@prefix ns0: <http://purl.obolibrary.org/obo/chebi#> .
@prefix ns1: <http://purl.obolibrary.org/obo/chebi/> .
@prefix ns2: <InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/> .
obo_purl:CHEBI_136702
metadata_def:mappingLoom "ximelagatranhydroxylamineform" ;
metadata_def:mappingSameURI obo_purl:CHEBI_136702 ;
metadata_def:prefLabel "ximelagatran (hydroxylamine form)" ;
obo_purl:IAO_0000115 "A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted into the corresponding ethyl ester and in which the amidine group has been converted to the corresponding hydroxylamine. Tautomeric with the oxime form of ximelagatran." ;
ns0:is_tautomer_of obo_purl:CHEBI_65172 ;
ns1:charge "0" ;
ns1:formula "C24H35N5O5" ;
ns1:inchi "InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1" ;
ns1:inchikey "ZXIBCJHYVWYIKI-PZJWPPBQSA-N" ;
ns1:mass "473.566" ;
ns1:monoisotopicmass "473.26382" ;
ns1:smiles "C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O" ;
oboinowl_gen:hasDbXref "PMID:28338626", "Reaxys:9741940" ;
oboinowl_gen:hasExactSynonym "ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate" ;
oboinowl_gen:hasOBONamespace "chebi_ontology" ;
oboinowl_gen:id "CHEBI:136702" ;
oboinowl_gen:inSubset <http://purl.obolibrary.org/obo/chebi#3_STAR> ;
a owl:Class ;
rdfs:label "ximelagatran (hydroxylamine form)" ;
rdfs:subClassOf obo_purl:CHEBI_140325, obo_purl:CHEBI_140326, obo_purl:CHEBI_23990, obo_purl:CHEBI_24709, obo_purl:CHEBI_38777 ;
skos:notation "CHEBI:136702" .
obo_purl:CHEBI_65172
ns0:is_tautomer_of obo_purl:CHEBI_136702 .
@prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> .
@prefix obo_purl: <http://purl.obolibrary.org/obo/> .
@prefix owl: <http://www.w3.org/2002/07/owl#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix metadata_def: <http://data.bioontology.org/metadata/def/> .
@prefix oboinowl_gen: <http://www.geneontology.org/formats/oboInOwl#> .
@prefix ns0: <http://purl.obolibrary.org/obo/chebi#> .
@prefix ns1: <http://purl.obolibrary.org/obo/chebi/> .
@prefix ns2: <InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/> .
obo_purl:CHEBI_136702
metadata_def:mappingLoom "ximelagatranhydroxylamineform" ;
metadata_def:mappingSameURI obo_purl:CHEBI_136702 ;
metadata_def:prefLabel "ximelagatran (hydroxylamine form)" ;
obo_purl:IAO_0000115 "A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted into the corresponding ethyl ester and in which the amidine group has been converted to the corresponding hydroxylamine. Tautomeric with the oxime form of ximelagatran." ;
ns0:is_tautomer_of obo_purl:CHEBI_65172 ;
ns1:charge "0" ;
ns1:formula "C24H35N5O5" ;
ns1:inchi "InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1" ;
ns1:inchikey "ZXIBCJHYVWYIKI-PZJWPPBQSA-N" ;
ns1:mass "473.566" ;
ns1:monoisotopicmass "473.26382" ;
ns1:smiles "C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O" ;
oboinowl_gen:hasDbXref "PMID:28338626", "Reaxys:9741940" ;
oboinowl_gen:hasExactSynonym "ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate" ;
oboinowl_gen:hasOBONamespace "chebi_ontology" ;
oboinowl_gen:id "CHEBI:136702" ;
oboinowl_gen:inSubset <http://purl.obolibrary.org/obo/chebi#3_STAR> ;
a owl:Class ;
rdfs:label "ximelagatran (hydroxylamine form)" ;
rdfs:subClassOf obo_purl:CHEBI_140325, obo_purl:CHEBI_140326, obo_purl:CHEBI_23990, obo_purl:CHEBI_24709, obo_purl:CHEBI_38777 ;
skos:notation "CHEBI:136702" .
obo_purl:CHEBI_65172
ns0:is_tautomer_of obo_purl:CHEBI_136702 .