KEGG   DRUG: Ledoxantrone trihydrochloride
Entry
D04685                      Drug                                   

Name
Ledoxantrone trihydrochloride (USAN);
Sedoxantrone trihydrochloride
Formula
C21H27N5OS. 3HCl
Exact mass
505.1237
Mol weight
506.9198
Structure
Class
Antineoplastic
 DG01727  Anthraquinone antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Efficacy
Antineoplastic, Topoisomerase II inhibitor
Comment
anthraquinone derivative
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D04685  Ledoxantrone trihydrochloride (USAN)
Other DBs
CAS: 119221-49-7
PubChem: 47206520
ChEMBL: CHEMBL3989587
LigandBox: D04685
LinkDB
KCF data

ATOM        31
            1   C8x C    12.8800  -16.9400
            2   C8y C    12.8800  -18.3400
            3   C8x C    14.0924  -19.0400
            4   C8y C    15.3049  -18.3400
            5   C8y C    15.3049  -16.9400
            6   C8x C    14.0924  -16.2400
            7   S2x S    16.5173  -19.0400
            8   C8y C    17.7297  -18.3400
            9   C8y C    17.7297  -16.9400
            10  C8y C    16.5173  -16.2400
            11  C8y C    18.9422  -19.0400
            12  C8x C    20.1546  -18.3400
            13  C8x C    20.1546  -16.9400
            14  C8y C    18.9422  -16.2400
            15  N4y N    18.9422  -14.8400
            16  N5x N    16.5173  -14.8400
            17  O1a O    11.6676  -19.0400
            18  N1b N    18.9422  -20.4397
            19  C1b C    20.1754  -21.1520
            20  C1b C    21.3815  -20.4559
            21  N1a N    22.5633  -21.1384
            22  C1b C    19.8140  -13.7230
            23  C1b C    21.1961  -13.7065
            24  N1c N    21.8792  -12.4903
            25  C1b C    23.3099  -12.4740
            26  C1a C    24.0021  -11.2431
            27  C1b C    21.1600  -11.2778
            28  C1a C    19.7402  -11.2947
            29  X   Cl   24.0100  -16.7300
            30  X   Cl   24.0100  -16.7300
            31  X   Cl   24.0100  -16.7300
BOND        31
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    9  14 2
            17   14  15 1
            18   15  16 1
            19   16  10 2
            20    2  17 1
            21   11  18 1
            22   18  19 1
            23   19  20 1
            24   20  21 1
            25   15  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   24  27 1
            31   27  28 1
BRACKET     1    22.4000  -17.6400   22.4000  -15.8200
            1    24.9200  -15.8200   24.9200  -17.6400
            1  3
 ORIGINAL  1   29
 REPEAT    1   30  31

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