CHEBI:136702 - ximelagatran (hydroxylamine form)

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ChEBI Name ximelagatran (hydroxylamine form) ChEBI ID CHEBI:136702 Definition 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. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C24H35N5O5 Net Charge 0 Average Mass 473.566 Monoisotopic Mass 473.26382 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 InChIKey ZXIBCJHYVWYIKI-PZJWPPBQSA-N SMILES C1N([C@@](C1)(C(=O)NCC=2C=CC(C(NO)=N)=CC2)[H])C([C@H](NCC(=O)OCC)C3CCCCC3)=O ChEBI Ontology Outgoing ximelagatran (hydroxylamine form) (CHEBI:136702) is a azetidines (CHEBI:38777) ximelagatran (hydroxylamine form) (CHEBI:136702) is a ethyl ester (CHEBI:23990) ximelagatran (hydroxylamine form) (CHEBI:136702) is a hydroxylamines (CHEBI:24709) ximelagatran (hydroxylamine form) (CHEBI:136702) is a secondary carboxamide (CHEBI:140325) ximelagatran (hydroxylamine form) (CHEBI:136702) is a tertiary carboxamide (CHEBI:140326) ximelagatran (hydroxylamine form) (CHEBI:136702) is tautomer of ximelagatran (CHEBI:65172) Incoming ximelagatran (CHEBI:65172) is tautomer of ximelagatran (hydroxylamine form) (CHEBI:136702) IUPAC Name ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate Registry Number Type Source 9741940 Reaxys Registry Number Reaxys Citation Type Source 28338626 PubMed citation Europe PMC Last Modified 07 March 2018