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ID	http://purl.obolibrary.org/obo/CHEBI_65172 http://purl.obolibrary.org/obo/CHEBI_65172 https://agroportal.lirmm.fr/ontologies/ECTO/CHEBI_65172 Loading
Preferred name	ximelagatran
Synonyms	H 376-95 ethyl 2-[[(1R)-1-cyclohexyl-2- [(2S)-2-[[4-(N'-hydroxycarbamimidoyl) phenyl]methylcarbamoyl]azetidin-1-yl]- 2-oxo-ethyl]amino]acetate H 376/95 ximelagatran ximelagatran (oxime form) Exanta H 37695 Exarta ximelagatranum ethyl N-{(1R)-1-cyclohexyl-2-[(2S)-2-{[4-(N'-hydroxycarbamimidoyl)benzyl]carbamoyl}azetidin-1-yl]-2-oxoethyl}glycinate
Definitions	A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage.

obo_purl:RO_0000053	http://purl.obolibrary.org/obo/CHEBI_50266 http://purl.obolibrary.org/obo/CHEBI_65232 http://purl.obolibrary.org/obo/CHEBI_50249 http://purl.obolibrary.org/obo/CHEBI_64926
oboinowl_gen:inSubset	http://purl.obolibrary.org/obo/chebi#3_STAR
obo_purl:smiles	[H][C@]1(CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=NO
obo_purl:charge	0
obo_purl:inchikey	ZXIBCJHYVWYIKI-PZJWPPBQSA-N
obo_purl:is_tautomer_of	http://purl.obolibrary.org/obo/CHEBI_136702
obo_purl:RO_0000087	http://purl.obolibrary.org/obo/CHEBI_50266 http://purl.obolibrary.org/obo/CHEBI_65232 http://purl.obolibrary.org/obo/CHEBI_50249 http://purl.obolibrary.org/obo/CHEBI_64926
oboinowl_gen:hasDbXref	Reaxys:14559655 Wikipedia:Ximelagatran PMID:17319469 PMID:16106594 PMID:28338626 CAS:192939-46-1 DrugBank:DB04898 PMID:12846595 PMID:16084146 KEGG:D01981 PMID:16767816 PMID:17636192 PMID:16123912 PMID:16511607 PMID:20020269 Drug_Central:2852 PMID:19028773 PMID:15487959
obo_purl:IAO_0000115	A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage.
skos:notation	CHEBI:65172
oboinowl_gen:hasExactSynonym	ethyl N-{(1R)-1-cyclohexyl-2-[(2S)-2-{[4-(N'-hydroxycarbamimidoyl)benzyl]carbamoyl}azetidin-1-yl]-2-oxoethyl}glycinate
obo_purl:mass	473.56520
obo_purl: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
obo_purl:has_functional_parent	http://purl.obolibrary.org/obo/CHEBI_43966
obo_purl:formula	C24H35N5O5
oboinowl_gen:hasOBONamespace	chebi_ontology
rdf:type	http://www.w3.org/2002/07/owl#Class
oboinowl_gen:hasRelatedSynonym	H 376-95 ethyl 2-[[(1R)-1-cyclohexyl-2- [(2S)-2-[[4-(N'-hydroxycarbamimidoyl) phenyl]methylcarbamoyl]azetidin-1-yl]- 2-oxo-ethyl]amino]acetate H 376/95 ximelagatran ximelagatran (oxime form) Exanta H 37695 Exarta ximelagatranum
oboinowl_gen:id	CHEBI:65172
rdfs:label	ximelagatran
obo_purl:monoisotopicmass	473.26382
rdfs:subClassOf	http://purl.obolibrary.org/obo/CHEBI_23990 http://purl.obolibrary.org/obo/CHEBI_140326 http://purl.obolibrary.org/obo/CHEBI_50995 http://purl.obolibrary.org/obo/CHEBI_38777 http://purl.obolibrary.org/obo/CHEBI_140325 http://purl.obolibrary.org/obo/CHEBI_65234

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