KEGG   DRUG: Tenifatecan
Entry
D09679                      Drug                                   

Name
Tenifatecan (USAN/INN)
Formula
C55H72N2O9
Exact mass
904.5238
Mol weight
905.1682
Structure
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Comment
Tenifatecan is linked Tocopherol [DR:D02332] and active metabolite of Irinotecan [DR:D08086].
Target
TOP1 [HSA:7150] [KO:K03163]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D09679  Tenifatecan (USAN/INN)
Other DBs
CAS: 850728-18-6
PubChem: 124490419
ChEMBL: CHEMBL2105666
LigandBox: D09679
KCF data

ATOM        66
            1   C8y C    14.5600  -27.5100
            2   C8x C    14.5600  -28.9100
            3   C8x C    15.7724  -29.6100
            4   C8y C    16.9849  -28.9100
            5   C8y C    16.9849  -27.5100
            6   C8x C    15.7724  -26.8100
            7   N5x N    18.1973  -29.6100
            8   C8y C    19.4097  -28.9100
            9   C8y C    19.4097  -27.5100
            10  C8y C    18.1973  -26.8100
            11  C8y C    20.7412  -29.3426
            12  N4y N    21.5641  -28.2100
            13  C1x C    20.7412  -27.0774
            14  C8x C    21.3807  -30.6216
            15  C8y C    22.8430  -30.5579
            16  C8y C    23.5259  -29.4953
            17  C8y C    22.8865  -28.2163
            18  O5x O    23.7836  -27.2179
            19  C1z C    23.4845  -31.8023
            20  C7x C    24.8829  -31.7989
            21  O7x O    25.5658  -30.7363
            22  C1x C    24.9243  -29.4919
            23  O6a O    25.5393  -32.9985
            24  C1b C    22.0845  -31.8023
            25  C1a C    21.3944  -33.0170
            26  O1a O    23.4845  -33.2023
            27  C1b C    18.1973  -25.4100
            28  C1a C    19.4118  -24.7088
            29  O7a O    13.3476  -26.8100
            30  C7a C    13.3475  -25.4102
            31  O6a O    12.1519  -24.7198
            32  C1b C    14.5768  -24.7003
            33  C1b C    14.5765  -23.3101
            34  C7a C    15.7765  -22.6170
            35  O6a O    16.9661  -23.3037
            36  O7a O    15.7764  -21.2102
            37  C8y C    16.9690  -20.5215
            38  C8y C    18.1547  -21.2060
            39  C8y C    19.3671  -20.5059
            40  C8y C    19.3671  -19.1059
            41  C8y C    18.1813  -18.4214
            42  C8y C    16.9689  -19.1215
            43  C1a C    18.1549  -22.6098
            44  C1a C    15.7298  -18.4061
            45  C1a C    18.1811  -17.0101
            46  C1x C    20.5796  -21.2059
            47  C1x C    21.7920  -20.5058
            48  C1z C    21.7919  -19.1058
            49  O2x O    20.5795  -18.4059
            50  C1b C    22.9860  -18.4162
            51  C1b C    24.1763  -19.1033
            52  C1b C    25.3660  -18.4162
            53  C1c C    26.5562  -19.1034
            54  C1b C    27.7460  -18.4162
            55  C1b C    28.9362  -19.1034
            56  C1b C    30.1260  -18.4162
            57  C1c C    31.3162  -19.1034
            58  C1b C    32.5060  -18.4162
            59  C1b C    33.6962  -19.1034
            60  C1b C    34.8860  -18.4162
            61  C1a C    21.7919  -17.7058
            62  C1a C    26.5565  -20.5097
            63  C1a C    31.3165  -20.5097
            64  C1c C    36.0762  -19.1034
            65  C1a C    37.2660  -18.4163
            66  C1a C    36.0765  -20.5097
BOND        72
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 2
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 2
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15    9  13 1
            16   11  14 2
            17   14  15 1
            18   15  16 2
            19   16  17 1
            20   12  17 1
            21   17  18 2
            22   15  19 1
            23   19  20 1
            24   20  21 1
            25   21  22 1
            26   16  22 1
            27   20  23 2
            28   19  24 1 #Down
            29   24  25 1
            30   19  26 1 #Up
            31   10  27 1
            32   27  28 1
            33    1  29 1
            34   29  30 1
            35   30  31 2
            36   30  32 1
            37   32  33 1
            38   33  34 1
            39   34  35 2
            40   34  36 1
            41   36  37 1
            42   37  38 2
            43   38  39 1
            44   39  40 2
            45   40  41 1
            46   41  42 2
            47   37  42 1
            48   38  43 1
            49   42  44 1
            50   41  45 1
            51   39  46 1
            52   46  47 1
            53   47  48 1
            54   48  49 1
            55   40  49 1
            56   48  50 1 #Down
            57   50  51 1
            58   51  52 1
            59   52  53 1
            60   53  54 1
            61   54  55 1
            62   55  56 1
            63   56  57 1
            64   57  58 1
            65   58  59 1
            66   59  60 1
            67   48  61 1 #Up
            68   53  62 1 #Up
            69   57  63 1 #Up
            70   60  64 1
            71   64  65 1
            72   64  66 1

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