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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 19860
    role 19832
      application 19675
        pro-agent 11550
          prodrug 11310
            dabigatran etexilate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19860
    subatomic particle 19858
      composite particle 19858
        hadron 19858
          baryon 19858
            nucleon 19858
              atomic nucleus 19858
                atom 19858
                  main group element atom 19804
                    main group molecular entity 19804
                      s-block molecular entity 19637
                        hydrogen molecular entity 19618
                          hydrides 19124
                            inorganic hydride 18133
                              pnictogen hydride 18122
                                nitrogen hydride 18030
                                  azane 17837
                                    ammonia 17836
                                      organic amino compound 17836
                                        amino acid 15970
                                          non-proteinogenic amino acid 3990
                                            beta-amino acid 205
                                              beta-alanine 60
                                                beta-alanine derivative 60
                                                  dabigatran 28
                                                    dabigatran etexilate 0
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