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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:bedaquiline fumarate
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Accession:CHEBI:72295 term browser browse the term
Definition:A fumarate salt prepared from equimolar amounts of bedaquiline and fumaric acid. It is used in combination therapy for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria.
Synonyms:exact_synonym: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(1-naphthyl)-1-phenylbutan-2-ol bis[(2Z)-but-2-enedioate]
 related_synonym: 6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium (2E)-but-2-enedioate;   Formula=C36H35BrN2O6;   InChI=1S/C32H31BrN2O2.C4H4O4/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3;5-3(6)1-2-4(7)8/h4-17,20-21,30,36H,18-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t30-,32-;/m1./s1;   InChIKey=ZLVSPMRFRHMMOY-WWCCMVHESA-N;   R403323;   SMILES=OC(=O)\\C=C\\C(O)=O.COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12;   Sirturo
 xref: CAS:845533-86-0;   DrugBank:DBSALT000016;   KEGG:D09873;   Patent:WO2008068231;   Reaxys:18368422



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Path 1
Term Annotations click to browse term
  CHEBI ontology 19898
    chemical entity 19896
      molecular entity 19895
        ion 17104
          organic ion 11452
            organic cation 8962
              bedaquiline(2+) 0
                bedaquiline fumarate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19898
    subatomic particle 19896
      composite particle 19896
        hadron 19896
          baryon 19896
            nucleon 19896
              atomic nucleus 19896
                atom 19896
                  main group element atom 19835
                    main group molecular entity 19835
                      s-block molecular entity 19670
                        hydrogen molecular entity 19652
                          hydrides 19164
                            inorganic hydride 18180
                              pnictogen hydride 18170
                                nitrogen hydride 18083
                                  ammonium 8319
                                    ammonium ion derivative 8314
                                      bedaquiline(2+) 0
                                        bedaquiline fumarate 0
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