KEGG   DRUG: Pegamotecan
Entry
D05385                      Drug                                   

Name
Pegamotecan (USAN);
Prothecan (TN)
Formula
C50H44N6O13(C2H4O)n
Structure
Efficacy
Antineoplastic
Comment
Treatment of gastric and gastroesophageal junction adenocarcinoma
Target
TOP1 [HSA:7150] [KO:K03163]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D05385  Pegamotecan (USAN)
Other DBs
CAS: 581079-18-7
PubChem: 47207061
LigandBox: D05385
KCF data

ATOM        72
            1   C1z C    42.9128  -17.5353
            2   C1x C    45.3381  -18.9212
            3   O7x O    45.3381  -17.5353
            4   C7x C    44.1601  -16.8424
            5   C8y C    42.9128  -18.9212
            6   C8y C    44.1601  -19.6142
            7   O6a O    44.1601  -15.4565
            8   C8x C    41.7348  -19.6142
            9   C8y C    41.7348  -21.0001
            10  N4y N    42.9128  -21.6931
            11  C8y C    44.1601  -21.0001
            12  C8y C    40.6953  -21.9010
            13  C8y C    41.3190  -23.2176
            14  C1x C    42.7049  -23.0790
            15  N5x N    39.3094  -21.9010
            16  C8y C    38.6164  -23.1483
            17  C8y C    39.3094  -24.3263
            18  C8x C    40.6953  -24.3263
            19  C8x C    37.2305  -23.1483
            20  C8x C    36.5376  -24.3263
            21  C8x C    37.2305  -25.5043
            22  C8x C    38.6164  -25.5043
            23  O5x O    45.3381  -21.6931
            24  C1b C    42.9128  -16.1494
            25  C1a C    41.7348  -15.4565
            26  C1x C    18.7286  -15.4565
            27  O7x O    18.7286  -16.8424
            28  C7x C    19.9066  -17.5353
            29  C1z C    21.1539  -16.8424
            30  C8y C    21.1539  -15.4565
            31  C8y C    19.9066  -14.7635
            32  O6a O    19.9066  -18.9212
            33  C8x C    22.3320  -14.7635
            34  C8y C    22.3320  -13.3776
            35  N4y N    21.1539  -12.6846
            36  C8y C    19.9066  -13.3776
            37  C8y C    23.3714  -12.4767
            38  C8y C    22.7477  -11.1601
            39  C1x C    21.3618  -11.2987
            40  N5x N    24.7573  -12.4767
            41  C8y C    25.4503  -11.2294
            42  C8y C    24.7573  -10.0514
            43  C8x C    23.3714  -10.0514
            44  C8x C    26.8362  -11.2294
            45  C8x C    27.5291  -10.0514
            46  C8x C    26.8362   -8.8734
            47  C8x C    25.4503   -8.8734
            48  O5x O    18.7286  -12.6846
            49  O7a O    22.3320  -17.5353
            50  C1b C    21.1539  -18.2283
            51  C1a C    22.3320  -18.9212
            52  C7a C    23.5100  -16.8424
            53  C1c C    24.6880  -17.5353
            54  O6a O    23.5100  -15.4565
            55  N1b N    25.8660  -16.8424
            56  C5a C    27.0441  -17.5353
            57  C1b C    28.2221  -16.8424
            58  O5a O    27.0441  -18.9212
            59  O2a O    29.4001  -17.5353
            60  C1b C    31.2711  -16.8424
            61  C1b C    32.4491  -17.5353
            62  O2a O    33.6272  -16.8424
            63  C1b C    35.8446  -17.5353
            64  C5a C    37.0226  -16.8424
            65  N1b N    38.2007  -17.5353
            66  C1c C    39.3787  -16.8424
            67  C7a C    40.5567  -17.5353
            68  O7a O    41.7348  -16.8424
            69  C1a C    24.6880  -18.9212
            70  O5a O    37.0226  -15.4565
            71  C1a C    39.3787  -15.4565
            72  O6a O    40.5567  -18.9212
BOND        81
            1     2   3 1
            2     3   4 1
            3     5   6 2
            4     2   6 1
            5     4   7 2
            6     5   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 1
            10    6  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   10  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  13 2
            20   16  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   11  23 2
            26    1   4 1
            27    1   5 1
            28   24  25 1
            29    1  24 1 #Up
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   26  31 1
            36   28  32 2
            37   30  33 1
            38   33  34 2
            39   34  35 1
            40   35  36 1
            41   31  36 1
            42   34  37 1
            43   37  38 1
            44   38  39 1
            45   35  39 1
            46   37  40 2
            47   40  41 1
            48   41  42 2
            49   42  43 1
            50   43  38 2
            51   41  44 1
            52   44  45 2
            53   45  46 1
            54   46  47 2
            55   42  47 1
            56   36  48 2
            57   29  49 1 #Down
            58   29  50 1 #Up
            59   50  51 1
            60   49  52 1
            61   52  53 1
            62   52  54 2
            63   53  55 1
            64   55  56 1
            65   56  57 1
            66   56  58 2
            67   57  59 1
            68   59  60 1
            69   60  61 1
            70   61  62 1
            71   62  63 1
            72   63  64 1
            73   64  65 1
            74   65  66 1
            75   66  67 1
            76   67  68 1
            77   53  69 1 #Up
            78   64  70 2
            79   66  71 1 #Up
            80   67  72 2
            81    1  68 1 #Down
BRACKET     1    30.6600  -18.2000   30.6600  -15.9600
            1    34.1600  -15.9600   34.1600  -18.2000
            1  n
 ORIGINAL  1   60  61  62
 REPEAT    1

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