KEGG   DRUG: Edotecarin
Entry
D03954                      Drug                                   

Name
Edotecarin (USAN/INN)
Formula
C29H28N4O11
Exact mass
608.1755
Mol weight
608.5528
Structure
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Comment
Rebeccamycin [CPD:C19701] derivative
Target
TOP1 [HSA:7150] [KO:K03163]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D03954  Edotecarin (USAN/INN)
Other DBs
CAS: 174402-32-5
PubChem: 47205941
ChEMBL: CHEMBL435191
LigandBox: D03954
KCF data

ATOM        44
            1   N4y N    20.4432  -12.4784
            2   C1y C    19.6245  -14.2662
            3   C1y C    20.3123  -15.4346
            4   O2x O    18.3181  -14.2668
            5   C1y C    19.6254  -16.6035
            6   C1y C    17.6310  -15.4358
            7   C1y C    18.3191  -16.6041
            8   O1a O    20.3133  -17.7034
            9   C1b C    16.2562  -15.4363
            10  O1a O    17.5633  -17.7734
            11  O1a O    21.6873  -15.4341
            12  O1a O    15.5693  -16.6272
            13  C8y C    21.7637  -11.9085
            14  C8y C    21.7442  -10.5509
            15  C8y C    20.1934  -10.2833
            16  C8y C    19.5245  -11.4756
            17  C8y C    19.4858   -9.0921
            18  C8y C    18.1002   -9.1090
            19  C8y C    17.4315  -10.3013
            20  C8y C    18.1390  -11.4927
            21  C5x C    19.8385   -7.7518
            22  N1y N    18.7428   -7.0023
            23  C5x C    17.7398   -7.8092
            24  C8y C    15.9395  -10.6062
            25  C8y C    15.9519  -11.9860
            26  N4x N    17.2246  -12.5339
            27  C8x C    22.8806  -12.6541
            28  C8y C    24.1898  -11.9988
            29  C8x C    24.2402  -10.5711
            30  C8x C    22.9832   -9.8958
            31  C8x C    14.7194   -9.9163
            32  C8x C    13.5119  -10.6280
            33  C8y C    13.5243  -12.0078
            34  C8x C    14.7444  -12.6976
            35  O1a O    25.3765  -12.7206
            36  O1a O    12.2968  -12.7309
            37  N1b N    18.7746   -5.6011
            38  C1c C    17.4618   -4.9280
            39  C1b C    16.2590   -5.6673
            40  C1b C    17.4234   -3.5000
            41  O1a O    16.1977   -2.8356
            42  O1a O    15.0143   -4.9934
            43  O5x O    16.3898   -7.3742
            44  O5x O    21.1194   -7.2746
BOND        50
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   9 1 #Up
            8     7  10 1 #Down
            9     6   7 1
            10    3  11 1 #Down
            11    5   8 1 #Up
            12    9  12 1
            13    1  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17    1  16 1
            18   15  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   16  20 1
            23   17  21 1
            24   21  22 1
            25   22  23 1
            26   23  18 1
            27   19  24 1
            28   24  25 1
            29   25  26 1
            30   20  26 1
            31   13  27 2
            32   27  28 1
            33   28  29 2
            34   29  30 1
            35   14  30 2
            36   24  31 2
            37   31  32 1
            38   32  33 2
            39   33  34 1
            40   25  34 2
            41   28  35 1
            42   33  36 1
            43   22  37 1
            44   37  38 1
            45   38  39 1
            46   38  40 1
            47   40  41 1
            48   39  42 1
            49   23  43 2
            50   21  44 2

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