KEGG   DRUG: BedaquilineHelp
Entry
D09872                      Drug                                   

Name
Bedaquiline (USAN/INN)
Formula
C32H31BrN2O2
Exact mass
554.1569
Mol weight
555.5047
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antibacterial
 DG01966  Antitubercular
Remark
ATC code: J04AK05
Chemical structure group: DG00644
Product (DG00644): D09873<JP/US>
Efficacy
Antibacterial (tuberculostatic), ATP synthase inhibitor
Comment
Inhibit the membrane-bound ATP synthase of Mycobacterium tuberculosis.
Treatment of tuberculosis
Target
ATP synthase subunit C [KO:K02110]
  Pathway
ko00190  Oxidative phosphorylation
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J04 ANTIMYCOBACTERIALS
   J04A DRUGS FOR TREATMENT OF TUBERCULOSIS
    J04AK Other drugs for treatment of tuberculosis
     J04AK05 Bedaquiline
      D09872  Bedaquiline (USAN/INN)
USP drug classification [BR:br08302]
 Antimycobacterials
  Antituberculars
   Bedaquiline
    D09872  Bedaquiline (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 843663-66-1
PubChem: 135626627
ChEBI: 72292
ChEMBL: CHEMBL376488
PDB-CCD: BQ1[PDBj]
LigandBox: D09872
LinkDB All DBs
KCF data Show

ATOM        37
            1   C8x C    15.1900  -24.2900
            2   C8x C    15.1900  -25.6900
            3   C8y C    16.4024  -26.3900
            4   C8x C    17.6149  -25.6900
            5   C8y C    17.6149  -24.2900
            6   C8y C    16.4024  -23.5900
            7   C8x C    18.8273  -23.5900
            8   C8y C    18.8273  -22.1900
            9   C8y C    17.6149  -21.4900
            10  N5x N    16.4024  -22.1900
            11  C1c C    20.0418  -21.4888
            12  C1d C    21.2383  -22.1798
            13  C8y C    20.0418  -20.0902
            14  O2a O    17.6149  -20.0902
            15  C1a C    16.4213  -19.4010
            16  C1b C    22.4251  -21.4946
            17  C8y C    21.2384  -23.5897
            18  C1b C    23.6166  -22.1828
            19  N1c N    24.8060  -21.4961
            20  C1a C    25.9962  -22.1835
            21  C1a C    24.8062  -20.0902
            22  C8x C    20.0048  -24.3023
            23  C8x C    20.0051  -25.7023
            24  C8x C    21.2177  -26.4020
            25  C8y C    22.4513  -25.6894
            26  C8y C    22.4510  -24.2894
            27  C8x C    23.6639  -26.3891
            28  C8x C    24.8762  -25.6888
            29  C8x C    24.8758  -24.2888
            30  C8x C    23.6632  -23.5891
            31  C8x C    21.2379  -19.3995
            32  C8x C    21.2378  -17.9995
            33  C8x C    20.0253  -17.2996
            34  C8x C    18.8292  -17.9903
            35  C8x C    18.8293  -19.3903
            36  O1a O    22.4507  -22.8798
            37  X   Br   16.4024  -27.7898
BOND        41
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    8  11 1
            13   11  12 1
            14   11  13 1 #Up
            15    9  14 1
            16   14  15 1
            17   12  16 1
            18   12  17 1
            19   16  18 1
            20   18  19 1
            21   19  20 1
            22   19  21 1
            23   17  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   17  26 1
            29   25  27 1
            30   27  28 2
            31   28  29 1
            32   29  30 2
            33   26  30 1
            34   13  31 2
            35   31  32 1
            36   32  33 2
            37   33  34 1
            38   34  35 2
            39   13  35 1
            40   12  36 1 #Down
            41    3  37 1

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