KEGG   DRUG: Lurtotecan dihydrochloride
Entry
D04822                      Drug                                   

Name
Lurtotecan dihydrochloride (USAN)
Formula
C28H30N4O6. 2HCl
Exact mass
590.1699
Mol weight
591.4829
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
     D04822  Lurtotecan dihydrochloride (USAN)
Other DBs
CAS: 155773-58-3
PubChem: 47206608
ChEMBL: CHEMBL2447951
LigandBox: D04822
KCF data

ATOM        40
            1   C1x C    20.0900  -20.6500
            2   C1x C    20.0900  -19.2500
            3   O2x O    21.2800  -18.5500
            4   C8y C    22.5400  -19.2500
            5   C8y C    22.5400  -20.6500
            6   O2x O    21.2800  -21.3500
            7   C8x C    23.7300  -18.5500
            8   C8y C    24.9200  -19.2500
            9   C8y C    24.9200  -20.6500
            10  C8x C    23.7300  -21.3500
            11  C8y C    26.1800  -18.5500
            12  C8y C    27.3700  -19.2500
            13  C8y C    27.3700  -20.6500
            14  N5x N    26.1800  -21.3500
            15  C1b C    26.1800  -17.1500
            16  N1y N    24.9900  -16.4500
            17  C1x C    24.9900  -15.0500
            18  C1x C    23.8000  -14.3500
            19  N1y N    22.6100  -15.0500
            20  C1x C    22.5400  -16.3800
            21  C1x C    23.8000  -17.1500
            22  C1a C    21.3500  -14.2800
            23  C8y C    28.7000  -21.0700
            24  N4y N    29.5400  -19.9500
            25  C1x C    28.7000  -18.8300
            26  C8x C    29.2600  -22.4000
            27  C8y C    30.6600  -22.5400
            28  C8y C    31.5000  -21.3500
            29  C8y C    30.9400  -20.0900
            30  C1z C    31.2200  -23.8000
            31  C7x C    32.6200  -23.9400
            32  O7x O    33.4600  -22.8200
            33  C1x C    32.9000  -21.5600
            34  O5x O    31.7800  -18.9700
            35  O6a O    33.1800  -25.2000
            36  C1b C    29.8200  -23.8000
            37  O1a O    31.2200  -25.2000
            38  C1a C    29.1200  -25.0124
            39  X   Cl   37.4500  -22.0500
            40  X   Cl   37.4500  -22.0500
BOND        44
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 2
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 2
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25   19  22 1
            26   13  23 1
            27   23  24 1
            28   24  25 1
            29   12  25 1
            30   23  26 2
            31   26  27 1
            32   27  28 2
            33   28  29 1
            34   24  29 1
            35   27  30 1
            36   30  31 1
            37   31  32 1
            38   32  33 1
            39   28  33 1
            40   29  34 2
            41   31  35 2
            42   30  36 1 #Down
            43   30  37 1 #Up
            44   36  38 1
BRACKET     1    35.8400  -22.7500   35.8400  -21.2100
            1    38.2900  -21.2100   38.2900  -22.7500
            1  2
 ORIGINAL  1   39
 REPEAT    1   40

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