KEGG   DRUG: Navitoclax dihydrochloride
Entry
D09936                      Drug                                   

Name
Navitoclax dihydrochloride (USAN)
Formula
C47H55ClF3N5O6S3. 2HCl
Exact mass
1045.2489
Mol weight
1047.5346
Structure
Simcomp
Efficacy
Antineoplastic, Bcl-2 family inhibitor
Target
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Apoptosis
    BCL2L
     D09936  Navitoclax dihydrochloride (USAN)
Other DBs
CAS: 1093851-28-5
PubChem: 135626670
ChEMBL: CHEMBL2105690
LigandBox: D09936
LinkDB
KCF data

ATOM        67
            1   C1x C    22.2600  -25.6900
            2   N1y N    22.2600  -27.0900
            3   C1x C    23.4500  -27.7900
            4   C1x C    24.6400  -27.0900
            5   N1y N    24.6400  -25.6900
            6   C1x C    23.4500  -24.9900
            7   C8y C    25.9000  -24.9900
            8   C1b C    21.0000  -27.7900
            9   C2y C    19.8100  -27.0900
            10  C1x C    19.8100  -25.6900
            11  C1z C    18.6200  -24.9900
            12  C1x C    17.3600  -25.6900
            13  C1x C    17.3600  -27.0900
            14  C2y C    18.6200  -27.7900
            15  C8y C    18.6200  -29.1900
            16  C8x C    17.3600  -29.8900
            17  C8x C    17.3600  -31.2900
            18  C8y C    18.6200  -31.9900
            19  C8x C    19.8100  -31.2900
            20  C8x C    19.8100  -29.8900
            21  C8x C    27.0900  -25.6900
            22  C8x C    28.3500  -24.9900
            23  C8y C    28.3500  -23.5200
            24  C8x C    27.0900  -22.8200
            25  C8x C    25.9000  -23.5900
            26  C5a C    29.5400  -22.8200
            27  N1b N    30.7300  -23.5200
            28  S4a S    31.9200  -22.8900
            29  C8y C    33.1100  -23.5900
            30  O5a O    29.5400  -21.4900
            31  C1a C    17.9200  -23.7300
            32  C1a C    19.3200  -23.7300
            33  X   Cl   18.6200  -33.3900
            34  C8x C    33.1100  -24.9900
            35  C8x C    34.3700  -25.6900
            36  C8y C    35.5600  -24.9900
            37  C8y C    35.5600  -23.5900
            38  C8x C    34.3700  -22.8900
            39  O3c O    31.2200  -21.6300
            40  O3c O    32.6200  -21.6300
            41  S4a S    36.8200  -22.8200
            42  C1d C    38.0100  -23.5200
            43  O3c O    36.1200  -21.6300
            44  O3c O    37.5200  -21.6300
            45  X   F    39.2000  -22.8200
            46  X   F    38.0100  -24.9200
            47  X   F    39.2000  -24.2200
            48  N1b N    36.8200  -25.6900
            49  C1c C    36.8200  -27.0900
            50  C1b C    35.5600  -27.7900
            51  C1b C    38.0100  -27.7900
            52  C1b C    39.2000  -27.0900
            53  N1y N    40.3900  -27.7900
            54  S2a S    34.3700  -27.0900
            55  C8y C    33.1800  -27.7900
            56  C8x C    31.9900  -27.0900
            57  C8x C    30.8000  -27.7900
            58  C8x C    30.8000  -29.1900
            59  C8x C    31.9900  -29.8900
            60  C8x C    33.1800  -29.1900
            61  C1x C    40.3900  -29.1200
            62  C1x C    41.6500  -29.8200
            63  O2x O    42.8400  -29.1200
            64  C1x C    42.8400  -27.7900
            65  C1x C    41.6500  -27.0900
            66  X   Cl   26.2500  -30.6600
            67  X   Cl   26.2500  -30.6600
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
BRACKET     1    25.0600  -31.2200   25.0600  -30.1000
            1    26.8100  -30.1000   26.8100  -31.2200
            1  2
 ORIGINAL  1   66
 REPEAT    1   67

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