KEGG   DRUG: AclarubicinHelp
Entry
D02756                      Drug                                   

Name
Aclarubicin (USAN/INN);
Aclacinomycin A;
ACM
Formula
C42H53NO15
Exact mass
811.3415
Mol weight
811.8679
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Source
Streptomyces galilaeus [TAX:33899]
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01526  Topoisomerase I inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
Same as: C18638 G09914
ATC code: L01DB04
Chemical structure group: DG00699
Product (DG00699): D01911<JP>
Efficacy
Antineoplastic, Topoisomerase inhibitor
Target
TOP1 [HSA:7150] [KO:K03163]
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Drug interaction
Biosynthesis
map01057  Biosynthesis of type II polyketide products
Structure map
map07042  Antineoplastics - agents from natural products
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01D CYTOTOXIC ANTIBIOTICS AND RELATED SUBSTANCES
    L01DB Anthracyclines and related substances
     L01DB04 Aclarubicin
      D02756  Aclarubicin (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D02756  Aclarubicin (USAN/INN)
    TOP2
     D02756  Aclarubicin (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 57576-44-0
PubChem: 17396914
ChEBI: 74619
ChEMBL: CHEMBL45414 CHEMBL502620
LigandBox: D02756
NIKKAJI: J14.540H
LinkDB All DBs
KCF data Show

ATOM        58
            1   C1y C    32.6900  -22.1200
            2   C1x C    32.6900  -23.5200
            3   C1x C    33.8800  -24.1500
            4   C5x C    35.1400  -23.4500
            5   C1y C    35.1400  -22.0500
            6   O2x O    33.8800  -21.4200
            7   C1a C    36.2600  -21.3500
            8   C1y C    28.0000  -19.5300
            9   O2x O    29.1900  -18.8300
            10  C1y C    30.3800  -19.5300
            11  C1y C    30.3800  -20.9300
            12  C1y C    29.1900  -21.6300
            13  C1x C    28.0000  -20.9300
            14  O1a O    29.1900  -23.0300
            15  O2a O    31.5700  -21.6300
            16  C1a C    31.5700  -18.8300
            17  O2a O    21.8400  -15.9600
            18  C1y C    23.1700  -16.9400
            19  C1x C    23.1700  -18.2700
            20  O2x O    24.2900  -16.2400
            21  C1y C    24.2900  -18.9700
            22  C1y C    25.4800  -16.8700
            23  C1y C    25.4800  -18.2700
            24  N1c N    24.2900  -20.3000
            25  C1a C    26.6000  -16.2400
            26  O2a O    26.6000  -18.9000
            27  C1z C    23.0300  -12.0400
            28  O1a O    24.0800  -13.2300
            29  C1b C    24.0800  -11.4100
            30  C8x C    19.5300  -11.3400
            31  C8x C    13.5100  -12.0400
            32  C8x C    14.7700  -11.3400
            33  C8y C    15.9600  -12.0400
            34  C5x C    17.1500  -11.3400
            35  C8y C    18.3400  -12.0400
            36  C8x C    13.5100  -13.6500
            37  C8y C    20.7200  -12.0400
            38  C1y C    21.9100  -11.4100
            39  C8y C    14.7700  -14.2800
            40  C8y C    15.9600  -13.6500
            41  C5x C    17.0800  -14.2800
            42  C8y C    18.3400  -13.6500
            43  C8y C    19.4600  -14.3500
            44  C8y C    20.7200  -13.6500
            45  C1y C    21.8400  -14.3500
            46  C1x C    23.0300  -13.6500
            47  O1a O    14.7700  -15.6800
            48  O5x O    17.0800  -15.6800
            49  O1a O    19.4600  -15.6800
            50  O5x O    17.1500  -10.0100
            51  C7a C    21.9100  -10.0100
            52  O6a O    20.7200   -9.4500
            53  O7a O    22.9600   -9.4500
            54  O5x O    36.3300  -24.0800
            55  C1a C    25.5500  -21.0000
            56  C1a C    23.1700  -21.0000
            57  C1a C    25.3400  -12.1800
            58  C1a C    24.1500  -10.1500
BOND        64
            1    12  14 1 #Up
            2    11  15 1 #Up
            3     5   7 1 #Up
            4    10  16 1 #Up
            5     1  15 1 #Down
            6     1   2 1
            7     2   3 1
            8     3   4 1
            9     4   5 1
            10    5   6 1
            11    8   9 1
            12    9  10 1
            13   10  11 1
            14   11  12 1
            15   18  19 1
            16   18  20 1
            17   19  21 1
            18   20  22 1
            19   21  23 1
            20   21  24 1 #Up
            21   22  25 1 #Up
            22   23  26 1 #Up
            23   22  23 1
            24   18  17 1 #Down
            25   31  36 1
            26   30  37 2
            27   37  38 1
            28   38  27 1
            29   27  28 1 #Down
            30   36  39 2
            31   39  40 1
            32   27  29 1 #Up
            33   40  41 1
            34   41  42 1
            35   42  43 1
            36   43  44 2
            37   44  45 1
            38   45  46 1
            39   31  32 2
            40   39  47 1
            41   41  48 2
            42   32  33 1
            43   43  49 1
            44   33  40 2
            45   35  42 2
            46   37  44 1
            47   34  50 2
            48   27  46 1
            49   33  34 1
            50   38  51 1 #Up
            51   51  52 2
            52   34  35 1
            53   51  53 1
            54   35  30 1
            55   45  17 1 #Down
            56    8  26 1 #Down
            57    4  54 2
            58   12  13 1
            59   24  55 1
            60   13   8 1
            61   24  56 1
            62    6   1 1
            63   29  57 1
            64   53  58 1

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