ECTO | Classes | AgroPortal

ID	http://purl.obolibrary.org/obo/CHEBI_136702 http://purl.obolibrary.org/obo/CHEBI_136702 https://agroportal.lirmm.fr/ontologies/ECTO/CHEBI_136702 Loading
Preferred name	ximelagatran (hydroxylamine form)
Synonyms	ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate
Definitions	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.

oboinowl_gen:inSubset	http://purl.obolibrary.org/obo/chebi#3_STAR
obo_purl:smiles	C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O
obo_purl:charge	0
obo_purl:inchikey	ZXIBCJHYVWYIKI-PZJWPPBQSA-N
obo_purl:is_tautomer_of	http://purl.obolibrary.org/obo/CHEBI_65172
oboinowl_gen:hasDbXref	PMID:28338626 Reaxys:9741940
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.
skos:notation	CHEBI:136702
oboinowl_gen:hasExactSynonym	ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate
obo_purl:mass	473.566
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:formula	C24H35N5O5
oboinowl_gen:hasOBONamespace	chebi_ontology
rdf:type	http://www.w3.org/2002/07/owl#Class
oboinowl_gen:id	CHEBI:136702
rdfs:label	ximelagatran (hydroxylamine form)
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_24709 http://purl.obolibrary.org/obo/CHEBI_38777 http://purl.obolibrary.org/obo/CHEBI_140325

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