KEGG   COMPOUND: C11365Help
Entry
C11365                      Compound                               

Name
Irinotecan carboxylate;
CPT-11 carboxylate form
Formula
C33H39N4O7
Exact mass
603.2819
Mol weight
603.6854
Structure
Mol fileKCF fileDB searchJmolKegDraw
Comment
Irinotecan [CPD:C16641]
Other DBs
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NIKKAJI: 
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KCF data Show

ATOM        44
            1   N1y N    23.6503  -18.2639
            2   C1x C    22.4581  -18.9649
            3   C1x C    21.2700  -18.2786
            4   C1y C    21.2574  -16.8962
            5   C1x C    22.4527  -16.2058
            6   C1x C    23.6608  -16.8905
            7   N1y N    20.0628  -16.2158
            8   C1x C    18.8761  -16.9094
            9   C1x C    17.6829  -16.2320
            10  C1x C    17.6745  -14.8523
            11  C1x C    18.8600  -14.1503
            12  C1x C    20.0613  -14.8348
            13  C8y C    35.6712  -19.7181
            14  C8x C    34.0372  -21.9931
            15  C8y C    36.2478  -20.9900
            16  O5x O    36.5204  -18.5288
            17  C8y C    35.4326  -22.1254
            18  C1b C    37.6480  -20.9675
            19  C1d C    36.0093  -23.4051
            20  C6a C    37.3961  -23.3698
            21  C1b C    34.5576  -23.2444
            22  O1a O    36.6162  -24.7295
            23  O6a O    38.0109  -24.7502
            24  C1a C    33.6883  -24.4245
            25  C8y C    33.4606  -20.7136
            26  N4y N    34.2754  -19.5735
            27  C1x C    33.4427  -18.4462
            28  C8y C    32.1234  -20.2939
            29  C8y C    32.1142  -18.8911
            30  C8y C    30.9036  -18.2119
            31  N5x N    30.9223  -20.9964
            32  C8y C    29.7116  -20.3172
            33  C8y C    29.6954  -18.9257
            34  C8x C    28.4885  -18.2343
            35  C8y C    27.2977  -18.9416
            36  C8x C    27.3068  -20.3329
            37  C8x C    28.5068  -21.0172
            38  O7a O    26.0787  -18.2463
            39  C1b C    30.8909  -16.8110
            40  C1a C    29.6705  -16.1251
            41  C7a C    24.8695  -18.9592
            42  O6a O    24.8796  -20.3600
            43  O1a O    38.3253  -19.7423
            44  O6a O    38.1978  -22.2226 #-
BOND        49
            1     3   4 1
            2     4   5 1
            3     5   6 1
            4     4   7 1
            5     7   8 1
            6     7  12 1
            7     8   9 1
            8     9  10 1
            9    25  14 2
            10   25  26 1
            11   26  27 1
            12   27  29 1
            13   28  25 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   28  29 2
            19   29  30 1
            20   30  33 2
            21   32  31 2
            22   31  28 1
            23   17  19 1
            24   19  20 1
            25   19  21 1 #Down
            26   19  22 1 #Up
            27   20  23 2
            28   32  33 1
            29   33  34 1
            30   34  35 2
            31   35  36 1
            32   36  37 2
            33   37  32 1
            34   21  24 1
            35   15  17 2
            36   26  13 1
            37   35  38 1
            38   10  11 1
            39   30  39 1
            40   11  12 1
            41   39  40 1
            42   38  41 1
            43   41   1 1
            44    1   2 1
            45   41  42 2
            46    1   6 1
            47   18  43 1
            48    2   3 1
            49   20  44 1

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