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03. Biological Effects of Specific Chemicals
03. Biological Effects of Specific Chemicals
bedaquiline fumarate [CHEBI:72295] (1)
bedaquiline fumarate [CHEBI:72295] (1)
08. Chemical Category
08. Chemical Category
bedaquiline fumarate [CHEBI:72295] (1)
ChEBI Compound Accession Identifier :
[CHEBI:72295]
ChEBI Compound Description :
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.
ChEBI Compound Identification Number :
72295
ChEBI InChI Value :
"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"
ChEBI InChIKey Value :
ZLVSPMRFRHMMOY-WWCCMVHESA-N
ChEBI Compound Name :
bedaquiline fumarate
ChEBI SMILES Value :
OC(=O)\C=C\C(O)=O.COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
ChEBI Substance ID :
160962912
ChEBI URL :
ChEBI:72295
ChemSpider ID :
28528191
Ontomatica Chemical Accession Key (OnChAKey) :
ZLVSPMRFRHMMOY_WWCCMVHESA_N_000_000000
PubChem Compound ID :
24812732