KEGG   DRUG: Berubicin hydrochloride
Entry
D08871                      Drug                                   
Name
Berubicin hydrochloride (USAN)
Formula
C34H35NO11. HCl
Exact mass
669.1977
Mol weight
670.1027
Structure
Simcomp
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Efficacy
Antineoplastic, Topoisomerase II inhibitor
Comment
Anthracycline
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   D08871  Berubicin hydrochloride
  DG01529  Topoisomerase inhibitor
   DG01527  Topoisomerase II inhibitor
    D08871  Berubicin hydrochloride
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D08871  Berubicin hydrochloride (USAN)
Other DBs
CAS: 293736-67-1
PubChem: 96025554
LigandBox: D08871
LinkDB
KCF data

ATOM        47
            1   X   Cl   25.5297  -21.0222
            2   C8x C     8.8200  -19.8800
            3   C8x C     8.8200  -21.2800
            4   C8y C    10.0100  -21.9800
            5   C8y C    11.2700  -21.2800
            6   C8y C    11.2700  -19.8800
            7   C8x C    10.0100  -19.1800
            8   C5x C    12.4600  -21.9800
            9   C8y C    13.6500  -21.2800
            10  C8y C    13.6500  -19.8800
            11  C5x C    12.4600  -19.1800
            12  C8y C    14.9100  -21.9800
            13  C8y C    16.1000  -21.2800
            14  C8y C    16.1000  -19.8800
            15  C8y C    14.9100  -19.1800
            16  C1y C    17.3600  -21.9800
            17  C1x C    18.6200  -21.2800
            18  C1z C    18.6200  -19.8800
            19  C1x C    17.3600  -19.1800
            20  O2a O    10.0100  -23.3800
            21  C1a C     8.8200  -24.0800
            22  O5x O    12.4600  -23.3800
            23  O5x O    12.4600  -17.7800
            24  O1a O    14.9100  -17.7800
            25  O1a O    14.9100  -23.3800
            26  O2a O    17.3600  -23.3800
            27  C1y C    18.5500  -24.0800
            28  C5a C    19.8100  -19.1800
            29  C1b C    21.0000  -19.8800
            30  O1a O    22.1900  -19.1800
            31  O5a O    19.8100  -17.7800
            32  O1a O    19.8100  -20.5800
            33  C1x C    18.5500  -25.4800
            34  C1y C    19.8100  -26.1800
            35  C1y C    21.0000  -25.4800
            36  C1y C    21.0000  -24.0800
            37  O2x O    19.8100  -23.3800
            38  N1a N    19.8100  -27.5800
            39  C1a C    22.1900  -23.3800
            40  O2a O    22.1900  -26.1800
            41  C1b C    23.3800  -25.5500
            42  C8y C    24.5700  -26.1800
            43  C8x C    24.5514  -27.5791
            44  C8x C    25.8587  -28.2341
            45  C8x C    27.0446  -27.4901
            46  C8x C    26.9932  -26.0910
            47  C8x C    25.7559  -25.4360
BOND        51
            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   13  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   14  19 1
            22    4  20 1
            23   20  21 1
            24    8  22 2
            25   11  23 2
            26   15  24 1
            27   12  25 1
            28   27  26 1 #Down
            29   16  26 1 #Down
            30   18  28 1 #Up
            31   28  29 1
            32   29  30 1
            33   28  31 2
            34   18  32 1 #Down
            35   27  33 1
            36   33  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   27  37 1
            41   34  38 1 #Up
            42   36  39 1 #Up
            43   35  40 1 #Up
            44   40  41 1
            45   41  42 1
            46   42  43 2
            47   43  44 1
            48   44  45 2
            49   45  46 1
            50   46  47 2
            51   42  47 1

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