KEGG   DRUG: Exatecan mesylate
Entry
D01432                      Drug                                   

Name
Exatecan mesylate (USAN);
Exatecan mesilate hydrate (JAN);
Exatecan mesylate hydrate
Formula
C24H22FN3O4. CH4SO3. 2H2O
Exact mass
567.1687
Mol weight
567.5838
Structure
Class
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
Efficacy
Antineoplastic, Topoisomerase I inhibitor
Comment
Camptothecine derivative
Target
TOP1 [HSA:7150] [KO:K03163]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D01432  Exatecan mesylate (USAN)
Other DBs
CAS: 197720-53-9
PubChem: 7848495
ChEBI: 31587
ChEMBL: CHEMBL3989759
LigandBox: D01432
KCF data

ATOM        39
            1   S4a S    25.5920  -15.9806
            2   O1d O    25.5920  -14.6491
            3   O1d O    25.5920  -17.3822
            4   C1a C    24.1905  -15.9806
            5   O1d O    26.9936  -15.9806
            6   O0  O    26.4330  -19.7648
            7   C8y C    10.9456  -14.5790
            8   C8y C    10.9456  -15.9806
            9   C8x C    12.1593  -16.6814
            10  C8y C    13.3732  -15.9806
            11  C8y C    13.3732  -14.5790
            12  C8y C    12.1593  -13.8782
            13  N5x N    14.5870  -16.6814
            14  C8y C    15.8007  -15.9806
            15  C8y C    15.8007  -14.5790
            16  C8y C    14.5870  -13.8782
            17  C1y C    14.5870  -12.4766
            18  C1x C    13.3732  -11.7759
            19  C1x C    12.1593  -12.4766
            20  C8y C    17.1337  -16.4137
            21  N4y N    17.9576  -15.2798
            22  C1x C    17.1337  -14.1459
            23  C8x C    17.7039  -17.6941
            24  C8y C    19.0977  -17.8406
            25  C8y C    19.9216  -16.7067
            26  C8y C    19.3515  -15.4263
            27  C1z C    19.6678  -19.1210
            28  C7x C    21.0616  -19.2675
            29  O7x O    21.8856  -18.1336
            30  C1x C    21.3154  -16.8533
            31  O5x O    20.1796  -14.2866
            32  O6a O    21.6300  -20.5442
            33  C1b C    18.2662  -19.1210
            34  O1a O    19.6678  -20.5226
            35  C1a C    17.5654  -20.3348
            36  C1a C     9.7318  -13.8782
            37  X   F     9.7318  -16.6814
            38  N1a N    15.8028  -11.7747
            39  O0  O    26.4330  -19.7648
BOND        41
            1     1   2 2
            2     1   3 2
            3     1   4 1
            4     1   5 1
            5     7   8 1
            6     8   9 2
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10    7  12 2
            11   10  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   11  16 2
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   12  19 1
            20   14  20 1
            21   20  21 1
            22   21  22 1
            23   15  22 1
            24   20  23 2
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   21  26 1
            29   24  27 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   25  30 1
            34   26  31 2
            35   28  32 2
            36   27  33 1 #Down
            37   27  34 1 #Up
            38   33  35 1
            39    7  36 1
            40    8  37 1
            41   17  38 1 #Down
BRACKET     1    24.2200  -20.6500   24.2200  -18.6900
            1    26.7400  -18.6900   26.7400  -20.6500
            1  2
 ORIGINAL  1    6
 REPEAT    1   39

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