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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:dabigatran etexilate
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Accession:CHEBI:70746 term browser browse the term
Definition:An aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism.
Synonyms:exact_synonym: ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alaninate
 related_synonym: Formula=C34H41N7O5;   InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);   InChIKey=KSGXQBZTULBEEQ-UHFFFAOYSA-N;   SMILES=CCCCCCOC(=O)\\N=C(\\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
 xref: CAS:211915-06-9;   Drug_Central:776;   HMDB:HMDB0015641;   KEGG:D07144
 xref_mesh: MESH:C453962
 xref: PMID:21265583;   PMID:21429525;   PMID:21542663;   PMID:21748501;   PMID:21859976;   PMID:21881389;   PMID:22252796;   PMID:22276081;   PMID:22298812;   PMID:22318514;   PMID:22348256;   PMID:22422743;   PMID:22431533;   PMID:22488474;   PMID:22536678;   PMID:22552763;   PMID:22563715;   PMID:22564134;   PMID:22669799;   PMID:22782539;   PMID:22803489;   PMID:22995531;   PMID:23476049;   Patent:US2011275824;   Patent:WO2007047608;   Patent:WO2011061080;   Patent:WO2012027543;   Patent:WO2012077136;   Reaxys:15496119
 cyclic_relationship: is_conjugate_base_of CHEBI:70751


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19816
    role 19764
      application 19426
        pro-agent 8855
          prodrug 8621
            dabigatran etexilate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19816
    subatomic particle 19814
      composite particle 19814
        hadron 19814
          baryon 19814
            nucleon 19814
              atomic nucleus 19814
                atom 19814
                  main group element atom 19702
                    p-block element atom 19702
                      carbon group element atom 19608
                        carbon atom 19597
                          organic molecular entity 19597
                            organic group 18537
                              organic divalent group 18530
                                organodiyl group 18530
                                  carbonyl group 18436
                                    carbonyl compound 18436
                                      carboxylic acid 18114
                                        amino acid 14085
                                          non-proteinogenic amino acid 1779
                                            beta-amino acid 187
                                              beta-alanine 55
                                                beta-alanine derivative 55
                                                  dabigatran 28
                                                    dabigatran etexilate 0
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