KEGG   DRUG: Piroxantrone hydrochloride
Entry
D05510                      Drug                                   

Name
Piroxantrone hydrochloride (USAN)
Formula
C21H25N5O4. 2HCl
Exact mass
483.144
Mol weight
484.3762
Structure
Simcomp
Class
Antineoplastic
 DG01727  Anthraquinone antineoplastic
Efficacy
Antineoplastic
Comment
anthraquinone derivative - anthrapyrazole
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D05510  Piroxantrone hydrochloride (USAN)
Other DBs
CAS: 105118-12-5
PubChem: 47207179
ChEMBL: CHEMBL3989739
LigandBox: D05510
LinkDB
KCF data

ATOM        32
            1   X   Cl   22.2600  -23.3800
            2   C8x C     6.8600  -22.6800
            3   C8x C     6.8600  -24.0800
            4   C8y C     8.0500  -24.7800
            5   C8y C     9.1700  -24.0800
            6   C8y C     9.1700  -22.6800
            7   C8y C     8.0500  -21.9800
            8   C5x C    10.3600  -24.7800
            9   C8y C    11.5500  -24.0800
            10  C8y C    11.5500  -22.6800
            11  C8y C    10.3600  -21.9800
            12  C8y C    12.8100  -24.7800
            13  C8x C    14.0000  -24.0800
            14  C8x C    14.0000  -22.6800
            15  C8y C    12.8100  -21.9800
            16  N5x N    10.3600  -20.5800
            17  N4y N    12.8100  -20.5800
            18  O1a O     8.0500  -20.5800
            19  O1a O     8.0500  -26.1800
            20  O5x O    10.3600  -26.1800
            21  N1b N    12.8100  -26.1800
            22  C1b C    14.0000  -26.8100
            23  C1b C    15.1900  -26.1800
            24  C1b C    16.3800  -26.8100
            25  N1a N    17.5000  -26.1800
            26  C1b C    14.0000  -19.8800
            27  C1b C    15.1900  -20.5800
            28  N1b N    16.3800  -19.8800
            29  C1b C    17.5700  -20.5800
            30  C1b C    18.7600  -19.8800
            31  O1a O    19.9500  -20.5800
            32  X   Cl   22.2600  -23.3800
BOND        33
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11    6  11 1
            12    9  12 2
            13   12  13 1
            14   13  14 2
            15   14  15 1
            16   10  15 2
            17   11  16 2
            18   15  17 1
            19   16  17 1
            20    7  18 1
            21    4  19 1
            22    8  20 2
            23   12  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   26  27 1
            29   26  17 1
            30   27  28 1
            31   28  29 1
            32   29  30 1
            33   30  31 1
BRACKET     1    20.5800  -24.2200   20.5800  -22.6100
            1    23.3100  -22.6100   23.3100  -24.2200
            1  2
 ORIGINAL  1    1
 REPEAT    1   32

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