KEGG   DRUG: Navitoclax
Entry
D09935                      Drug                                   

Name
Navitoclax (USAN/INN)
Formula
C47H55ClF3N5O6S3
Exact mass
973.2955
Mol weight
974.6127
Structure
Simcomp
Efficacy
Antineoplastic, Bcl-2 family inhibitor
Target
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Apoptosis
    BCL2L
     D09935  Navitoclax (USAN/INN)
Other DBs
CAS: 923564-51-6
PubChem: 135626669
ChEMBL: CHEMBL443684
PDB-CCD: 1XJ[PDBj]
LigandBox: D09935
LinkDB
KCF data

ATOM        65
            1   C1x C    21.6609  -27.0596
            2   N1y N    21.6609  -28.4625
            3   C1x C    22.8759  -29.1640
            4   C1x C    24.0910  -28.4625
            5   N1y N    24.0910  -27.0596
            6   C1x C    22.8759  -26.3581
            7   C8y C    25.3247  -26.3470
            8   C1b C    20.4459  -29.1640
            9   C2y C    19.2478  -28.4722
            10  C1x C    19.2477  -27.0599
            11  C1z C    18.0327  -26.3584
            12  C1x C    16.8177  -27.0599
            13  C1x C    16.8177  -28.4723
            14  C2y C    18.0327  -29.1737
            15  C8y C    18.0326  -30.5669
            16  C8x C    16.8029  -31.2770
            17  C8x C    16.8029  -32.6800
            18  C8y C    18.0180  -33.3814
            19  C8x C    19.2477  -32.6714
            20  C8x C    19.2477  -31.2684
            21  C8x C    26.5325  -27.0442
            22  C8x C    27.7474  -26.3426
            23  C8y C    27.7474  -24.9396
            24  C8x C    26.5396  -24.2424
            25  C8x C    25.3246  -24.9440
            26  C5a C    28.9679  -24.2347
            27  N1b N    30.1825  -24.9357
            28  S4a S    31.3639  -24.2534
            29  C8y C    32.5622  -24.9452
            30  O5a O    28.9676  -22.8506
            31  C1a C    17.3312  -25.1434
            32  C1a C    18.7342  -25.1434
            33  X   Cl   18.0180  -34.7760
            34  C8x C    32.5624  -26.3578
            35  C8x C    33.7775  -27.0591
            36  C8y C    34.9924  -26.3574
            37  C8y C    34.9922  -24.9448
            38  C8x C    33.7771  -24.2435
            39  O3c O    30.6624  -23.0384
            40  O3c O    32.0654  -23.0384
            41  S4a S    36.2212  -24.2354
            42  C1d C    37.4035  -24.9181
            43  O3c O    35.5212  -23.0229
            44  O3c O    36.9212  -23.0229
            45  X   F    38.5974  -24.2287
            46  X   F    37.4035  -26.3198
            47  X   F    38.6160  -25.6181
            48  N1b N    36.2248  -27.0681
            49  C1c C    36.2248  -28.4681
            50  C1b C    34.9768  -29.1886
            51  C1b C    37.4199  -29.1588
            52  C1b C    38.6410  -28.4541
            53  N1y N    39.8377  -29.1449
            54  S2a S    33.7825  -28.4989
            55  C8y C    32.5945  -29.1847
            56  C8x C    31.4036  -28.4969
            57  C8x C    30.1911  -29.1967
            58  C8x C    30.1909  -30.5967
            59  C8x C    31.3817  -31.2845
            60  C8x C    32.5943  -30.5847
            61  C1x C    39.8377  -30.5200
            62  C1x C    41.0502  -31.2200
            63  O2x O    42.2626  -30.5200
            64  C1x C    42.2626  -29.1449
            65  C1x C    41.0502  -28.4449
BOND        71
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     2   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 2
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   15  20 2
            23    7  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28    7  25 2
            29   23  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   26  30 2
            34   11  31 1
            35   11  32 1
            36   18  33 1
            37   29  34 2
            38   34  35 1
            39   35  36 2
            40   36  37 1
            41   37  38 2
            42   29  38 1
            43   28  39 2
            44   28  40 2
            45   37  41 1
            46   41  42 1
            47   41  43 2
            48   41  44 2
            49   42  45 1
            50   42  46 1
            51   42  47 1
            52   36  48 1
            53   48  49 1
            54   49  50 1 #Down
            55   49  51 1
            56   51  52 1
            57   52  53 1
            58   50  54 1
            59   54  55 1
            60   55  56 2
            61   56  57 1
            62   57  58 2
            63   58  59 1
            64   59  60 2
            65   55  60 1
            66   53  61 1
            67   61  62 1
            68   62  63 1
            69   63  64 1
            70   64  65 1
            71   53  65 1

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