KEGG   DRUG: Becatecarin
Entry
D03220                      Drug                                   

Name
Becatecarin (USAN/INN)
Formula
C33H34Cl2N4O7
Exact mass
668.1805
Mol weight
669.5517
Structure
Simcomp
Efficacy
Antineoplastic, Topoisomerase II inhibitor
Comment
Rebeccamycin [CPD:C19701] derivative
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D03220  Becatecarin (USAN/INN)
Other DBs
CAS: 119673-08-4
PubChem: 17397373
ChEMBL: CHEMBL2107313
LigandBox: D03220
LinkDB
KCF data

ATOM        46
            1   C1y C    19.7608  -20.2892
            2   C1y C    20.4639  -21.4845
            3   O2x O    18.4952  -20.2892
            4   C1y C    19.7608  -22.6095
            5   C1y C    17.7921  -21.4845
            6   C1y C    18.4952  -22.6095
            7   O1a O    20.4639  -23.7345
            8   C1b C    16.3858  -21.4845
            9   O2a O    17.7218  -23.8048
            10  O1a O    21.8702  -21.4845
            11  O1a O    15.6827  -22.6798
            12  N4y N    20.4639  -18.9532
            13  C8y C    18.1436  -17.8985
            14  C8y C    19.5499  -17.8985
            15  C8y C    20.2530  -16.7032
            16  C8y C    19.5499  -15.4376
            17  C8y C    18.1436  -15.4376
            18  C8y C    17.4405  -16.7032
            19  C8y C    15.8937  -16.9845
            20  C8y C    15.8937  -18.3907
            21  N4x N    17.2296  -18.9532
            22  C8y C    21.7999  -18.3907
            23  C8y C    21.7999  -16.9845
            24  C5x C    19.9718  -14.1017
            25  N1y N    18.8468  -13.3283
            26  C5x C    17.7218  -14.1017
            27  C8x C    14.6984  -16.2814
            28  C8x C    13.5030  -16.9845
            29  C8x C    13.5030  -18.3907
            30  C8y C    14.6984  -19.0939
            31  C8y C    22.9952  -19.0939
            32  C8x C    24.1905  -18.3907
            33  C8x C    24.1905  -16.9845
            34  C8x C    22.9952  -16.2814
            35  X   Cl   14.6984  -20.5001
            36  X   Cl   22.9952  -20.5001
            37  C1b C    18.8468  -11.9220
            38  C1b C    20.0421  -11.2189
            39  N1c N    20.0421   -9.8127
            40  C1b C    21.2374   -9.1095
            41  C1b C    18.8468   -9.1095
            42  C1a C    18.8468   -7.7033
            43  C1a C    21.2374   -7.7033
            44  O5x O    16.3858  -13.6798
            45  O5x O    21.3077  -13.6798
            46  C1a C    16.3119  -23.7967
BOND        52
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   8 1 #Up
            7     6   9 1 #Down
            8     5   6 1
            9     2  10 1 #Down
            10    4   7 1 #Up
            11    8  11 1
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   13  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   13  21 1
            22   14  12 1
            23   12  22 1
            24   22  23 1
            25   15  23 1
            26   16  24 1
            27   24  25 1
            28   25  26 1
            29   17  26 1
            30   19  27 2
            31   27  28 1
            32   28  29 2
            33   29  30 1
            34   20  30 2
            35   22  31 2
            36   31  32 1
            37   32  33 2
            38   33  34 1
            39   23  34 2
            40   30  35 1
            41   31  36 1
            42   25  37 1
            43   37  38 1
            44   38  39 1
            45   39  40 1
            46   39  41 1
            47   41  42 1
            48   40  43 1
            49   26  44 2
            50   24  45 2
            51    1  12 1 #Up
            52    9  46 1

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