KEGG   DRUG: Bocodepsin besylate
Entry
D12552                      Drug                                   
Name
Bocodepsin besylate (USAN)
Formula
C26H39N5O6S2. C6H6O3S
Exact mass
739.2379
Mol weight
739.93
Structure
Remark
Chemical structure group: DG03260
Efficacy
Antineoplastic
Target
  Pathway
hsa04110  Cell cycle
hsa04330  Notch signaling pathway
hsa04613  Neutrophil extracellular trap formation
hsa05200  Pathways in cancer
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Histone deacetylase
    HDAC
     D12552  Bocodepsin besylate (USAN)
Other DBs
CAS: 1834513-67-5
LinkDB
KCF data

ATOM        49
            1   C5x C    21.0560  -13.0813
            2   N1x N    21.0560  -14.4804
            3   O5x O    22.2452  -15.1799
            4   C5x C    23.5044  -14.4804
            5   N1x N    23.5044  -13.0813
            6   C1z C    22.2452  -12.3818
            7   O5x O    23.5044  -17.2785
            8   N5x N    24.6936  -16.5790
            9   C8y C    24.6936  -15.1799
            10  C1y C    19.8668  -15.1799
            11  C7x C    19.8668  -16.5790
            12  O7x O    21.0560  -17.2785
            13  C1y C    21.0560  -18.6776
            14  C1x C    22.2452  -19.3771
            15  C5x C    23.5044  -18.6776
            16  N1x N    24.6936  -19.3771
            17  C1x C    25.8828  -18.6776
            18  C8y C    25.8828  -17.2785
            19  S2x S    26.8621  -15.8794
            20  C8x C    25.9527  -14.6902
            21  O6a O    18.6776  -17.2785
            22  O5x O    19.8668  -12.3818
            23  C1c C    18.6776  -14.4804
            24  C1a C    17.4884  -15.1799
            25  C1a C    18.6776  -13.0813
            26  C1a C    21.5457  -11.1926
            27  C1a C    22.9447  -11.1926
            28  C2b C    19.8668  -19.3771
            29  C2b C    18.6776  -18.6776
            30  C1b C    17.4884  -19.3771
            31  C1b C    16.2992  -18.6776
            32  S2a S    15.1100  -19.3771
            33  C5a C    13.9207  -18.6776
            34  C1c C    12.7315  -19.3771
            35  O5a O    13.9207  -17.2785
            36  C1c C    11.5423  -18.6776
            37  C1a C    10.3531  -19.3771
            38  C1a C    11.5423  -17.2785
            39  N1a N    12.7315  -20.7762
            40  C8x C    28.6300  -17.9900
            41  C8x C    28.6300  -19.3900
            42  C8x C    29.8424  -20.0900
            43  C8x C    31.0549  -19.3900
            44  C8x C    31.0549  -17.9900
            45  C8y C    29.8424  -17.2900
            46  S4a S    29.8424  -15.8902
            47  O1d O    28.4424  -15.8902
            48  O1d O    31.2424  -15.8902
            49  O1d O    29.8424  -14.4902
BOND        50
            1     1   2 1
            2     3   4 2
            3     4   5 1
            4     5   6 1
            5     1   6 1
            6     8   9 1
            7     4   9 1
            8     2  10 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15   7 2
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18   8 2
            19   18  19 1
            20   19  20 1
            21    9  20 2
            22   11  21 2
            23    1  22 2
            24   10  23 1 #Down
            25   23  24 1
            26   23  25 1
            27    6  26 1 #Down
            28    6  27 1 #Up
            29   13  28 1 #Up
            30   28  29 2
            31   29  30 1
            32   30  31 1
            33   31  32 1
            34   32  33 1
            35   33  34 1
            36   33  35 2
            37   34  36 1
            38   36  37 1
            39   36  38 1
            40   34  39 1 #Up
            41   40  41 2
            42   41  42 1
            43   42  43 2
            44   43  44 1
            45   44  45 2
            46   40  45 1
            47   45  46 1
            48   46  47 2
            49   46  48 2
            50   46  49 1

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