KEGG   DRUG: RubitecanHelp
Entry
D04031                      Drug                                   

Name
Rubitecan (USAN/INN)
Formula
C20H15N3O6
Exact mass
393.0961
Mol weight
393.3496
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
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
     D04031  Rubitecan (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 91421-42-0
PubChem: 17398012
ChEBI: 90225
ChEMBL: CHEMBL77305
LigandBox: D04031
LinkDB All DBs
KCF data Show

ATOM        29
            1   C8x C     9.3100  -20.3700
            2   C8x C     9.3100  -21.7700
            3   C8x C    10.5000  -22.4700
            4   C8y C    11.6900  -21.7700
            5   C8y C    11.6900  -20.3700
            6   C8y C    10.5000  -19.6700
            7   N5x N    12.8800  -22.4700
            8   C8y C    14.1400  -21.7700
            9   C8y C    14.1400  -20.3700
            10  C8x C    12.8800  -19.6700
            11  C8y C    15.4700  -22.1900
            12  N4y N    16.1700  -21.0700
            13  C1x C    15.4700  -19.9500
            14  C8y C    17.5700  -21.0700
            15  C8y C    18.2700  -22.2600
            16  C1x C    19.6700  -22.2600
            17  C8y C    17.5700  -23.4500
            18  C8x C    16.1700  -23.4500
            19  O5x O    18.3400  -19.8100
            20  O7x O    20.3700  -23.4500
            21  C7x C    19.6700  -24.6400
            22  C1z C    18.2700  -24.6400
            23  O6a O    20.3700  -25.8300
            24  C1b C    16.8700  -24.6400
            25  C1a C    16.2400  -25.8300
            26  O1a O    18.2700  -26.0400
            27  N2b N    10.5000  -18.2700 #+
            28  O3a O     9.2876  -17.5700
            29  O3a O    11.7124  -17.5700 #-
BOND        33
            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   12  14 1
            17   14  15 1
            18   15  16 1
            19   15  17 2
            20   17  18 1
            21   11  18 2
            22   14  19 2
            23   16  20 1
            24   20  21 1
            25   21  22 1
            26   22  17 1
            27   21  23 2
            28   22  24 1 #Down
            29   24  25 1
            30   22  26 1 #Up
            31    6  27 1
            32   27  28 2
            33   27  29 1

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