KEGG   DRUG: IscotrizinolHelp
Entry
D09714                      Drug                                   

Name
Iscotrizinol (USAN)
Formula
C44H59N7O5
Exact mass
765.4578
Mol weight
765.9832
Structure
Mol fileKCF fileDB search
Efficacy
Ultraviolet screen
Other DBs
CAS: 154702-15-5
PubChem: 124490454
ChEMBL: CHEMBL2103813
LigandBox: D09714
LinkDB All DBs
KCF data Show

ATOM        56
            1   N5x N    40.0400  -31.5000
            2   C8y C    40.0400  -32.9000
            3   N5x N    41.2524  -33.6000
            4   C8y C    42.4649  -32.9000
            5   N5x N    42.4649  -31.5000
            6   C8y C    41.2524  -30.8000
            7   N1b N    41.2524  -29.4002
            8   N1b N    38.8276  -33.6000
            9   N1b N    43.6960  -33.6110
            10  C8y C    44.9012  -32.9153
            11  C8y C    40.0232  -28.6903
            12  C8y C    37.6321  -32.9096
            13  C8x C    46.0835  -33.5981
            14  C8x C    47.2960  -32.8983
            15  C8y C    47.2962  -31.4983
            16  C8x C    46.1138  -30.8155
            17  C8x C    44.9013  -31.5153
            18  C7a C    48.5256  -30.7884
            19  O7a O    49.7313  -31.4845
            20  O6a O    48.5255  -29.4001
            21  C1b C    50.9135  -30.8019
            22  C1c C    52.1074  -31.4914
            23  C1b C    53.2955  -30.8054
            24  C1b C    52.1075  -32.8997
            25  C1a C    53.2993  -33.5880
            26  C1b C    54.4864  -31.4931
            27  C1b C    55.6761  -30.8063
            28  C1a C    56.8661  -31.4936
            29  C8x C    37.6320  -31.5003
            30  C8x C    36.4196  -30.8003
            31  C8y C    35.2072  -31.5003
            32  C8x C    35.2072  -32.9097
            33  C8x C    36.4196  -33.6096
            34  C5a C    33.9967  -30.8015
            35  N1b N    32.8025  -31.4912
            36  O5a O    33.9966  -29.4002
            37  C1d C    31.6145  -30.8053
            38  C1a C    30.4236  -31.4931
            39  C1a C    31.6143  -29.4002
            40  C1a C    30.4190  -30.1151
            41  C8x C    40.0235  -27.3001
            42  C8x C    38.8112  -26.5999
            43  C8y C    37.5986  -27.2996
            44  C8x C    37.5983  -28.6898
            45  C8x C    38.8106  -29.3901
            46  C7a C    36.3800  -26.5957
            47  O6a O    35.1807  -27.2880
            48  O7a O    36.3803  -25.2001
            49  C1b C    35.1828  -24.5084
            50  C1c C    33.9943  -25.1943
            51  C1b C    32.8038  -24.5066
            52  C1b C    33.9939  -26.5998
            53  C1a C    32.8009  -27.2883
            54  C1b C    31.6138  -25.1934
            55  C1b C    30.4241  -24.5061
            56  C1a C    29.2336  -25.1931
BOND        59
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     2   8 1
            9     4   9 1
            10    9  10 1
            11    7  11 1
            12    8  12 1
            13   10  13 2
            14   13  14 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   10  17 1
            19   15  18 1
            20   18  19 1
            21   18  20 2
            22   19  21 1
            23   21  22 1
            24   22  23 1
            25   22  24 1
            26   24  25 1
            27   23  26 1
            28   26  27 1
            29   27  28 1
            30   12  29 2
            31   29  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   12  33 1
            36   31  34 1
            37   34  35 1
            38   34  36 2
            39   35  37 1
            40   37  38 1
            41   37  39 1
            42   37  40 1
            43   11  41 2
            44   41  42 1
            45   42  43 2
            46   43  44 1
            47   44  45 2
            48   11  45 1
            49   43  46 1
            50   46  47 2
            51   46  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   50  52 1
            56   52  53 1
            57   51  54 1
            58   54  55 1
            59   55  56 1

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