KEGG   DRUG: Bamocaftor
Entry
D11535                      Drug                                   
Name
Bamocaftor (USAN)
Formula
C28H32F3N5O4S
Exact mass
591.2127
Mol weight
591.65
Structure
Simcomp
Remark
Chemical structure group: DG03043
Efficacy
CFTR modulator
Comment
Treatment of cystic fibrosis
Target
CFTR (ABCC7) [HSA:1080] [KO:K05031]
  Pathway
hsa02010  ABC transporters
Brite
Target-based classification of drugs [BR:br08310]
 Transporters
  ABC transporters
   ABCC subfamily
    CFTR (ABCC7)
     D11535  Bamocaftor (USAN)
Other DBs
CAS: 2204245-48-5
PubChem: 384585511
LinkDB
KCF data

ATOM        41
            1   N5x N    30.7150  -14.7577
            2   C8y C    30.7150  -16.1565
            3   C8x C    31.9040  -16.8559
            4   C8x C    33.1629  -16.1565
            5   C8y C    33.1629  -14.7577
            6   C8y C    31.9040  -14.0582
            7   N1y N    31.9040  -12.6594
            8   C1x C    33.0230  -11.8201
            9   C1y C    32.6034  -10.4912
            10  C1x C    31.2046  -10.4912
            11  C1z C    30.7849  -11.8201
            12  N4y N    29.5260  -16.8559
            13  C5a C    34.3519  -14.0582
            14  N1b N    35.6109  -14.7577
            15  O5a O    34.3519  -12.6594
            16  S4a S    36.7999  -14.0582
            17  C1a C    30.0855  -13.0791
            18  C1a C    29.5959  -11.1207
            19  C1a C    33.4427   -9.4421
            20  C8x C    28.1971  -16.5062
            21  C8x C    27.4277  -17.6253
            22  C8y C    28.3370  -18.7443
            23  N5x N    29.5959  -18.2547
            24  O2a O    27.9173  -20.0732
            25  C1b C    26.5185  -20.0732
            26  C1b C    25.8191  -21.2622
            27  C1z C    24.4202  -21.2622
            28  C1d C    23.7208  -20.0732
            29  C1x C    23.7208  -22.4512
            30  C1x C    23.0214  -21.2622
            31  X   F    22.3220  -20.0732
            32  X   F    24.4202  -18.8143
            33  X   F    22.7416  -19.0940
            34  C8y C    36.7888  -12.6703
            35  C8x C    38.0187  -11.9467
            36  C8x C    38.0072  -10.5468
            37  C8x C    36.7890   -9.8567
            38  C8x C    35.5591  -10.5804
            39  C8x C    35.5706  -11.9803
            40  O3c O    38.0123  -13.3582
            41  O3c O    37.7898  -15.0482
BOND        45
            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     6   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13    2  12 1
            14    5  13 1
            15   13  14 1
            16   13  15 2
            17   14  16 1
            18   11  17 1
            19   11  18 1
            20    9  19 1 #Down
            21   12  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   12  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1
            32   27  30 1
            33   29  30 1
            34   28  31 1
            35   28  32 1
            36   28  33 1
            37   16  34 1
            38   34  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   38  39 2
            43   34  39 1
            44   16  40 2
            45   16  41 2

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