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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.

Term:ximelagatran (hydroxylamine form)
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Accession:CHEBI:136702 term browser browse the term
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.
Synonyms:exact_synonym: ethyl ({(1R)-1-cyclohexyl-2-[(2S)-2-({[4-(N-hydroxycarbamimidoyl)phenyl]methyl}carbamoyl)azetidin-1-yl]-2-oxoethyl}amino)acetate
 related_synonym: Formula=C24H35N5O5;   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
 xref: PMID:28338626;   Reaxys:9741940
 cyclic_relationship: is_tautomer_of CHEBI:65172



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  CHEBI ontology 0
    role 0
      biological role 0
        antimicrobial agent 0
          disinfectant 0
            ethanol 0
              ethyl ester 0
                ximelagatran (hydroxylamine form) 0
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  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            organic group 0
                              organic divalent group 0
                                organodiyl group 0
                                  carbonyl group 0
                                    carbonyl compound 0
                                      carboxylic acid 0
                                        carboacyl group 0
                                          univalent carboacyl group 0
                                            carbamoyl group 0
                                              carboxamide 0
                                                secondary carboxamide 0
                                                  ximelagatran (hydroxylamine form) 0
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