KEGG   DRUG: AmrubicinHelp
Entry
D08854                      Drug                                   

Name
Amrubicin (USAN/INN)
Formula
C25H25NO9
Exact mass
483.1529
Mol weight
483.4673
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Other
 DG01529  Topoisomerase inhibitor
  DG01527  Topoisomerase II inhibitor
Remark
ATC code: L01DB10
Chemical structure group: DG00703
Product (DG00703): D07100<JP>
Efficacy
Antineoplastic, Topoisomerase II inhibitor
Comment
Anthracycline
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Drug interaction
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
     L01DB10 Amrubicin
      D08854  Amrubicin (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D08854  Amrubicin (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 110267-81-7
PubChem: 96025537
ChEMBL: CHEMBL1186894
LigandBox: D08854
NIKKAJI: J361.794G
LinkDB All DBs
KCF data Show

ATOM        35
            1   C8x C    14.4200  -12.1800
            2   C8x C    14.4200  -13.5800
            3   C8x C    15.6100  -14.2800
            4   C8y C    16.8700  -13.5800
            5   C8y C    16.8700  -12.1800
            6   C8x C    15.6100  -11.4800
            7   C5x C    18.0600  -14.2800
            8   C8y C    19.2500  -13.5800
            9   C8y C    19.2500  -12.1800
            10  C5x C    18.0600  -11.4800
            11  C8y C    20.5100  -14.2800
            12  C8y C    21.7000  -13.5800
            13  C8y C    21.7000  -12.1800
            14  C8y C    20.5100  -11.4800
            15  C1y C    22.8900  -14.2800
            16  C1x C    24.1500  -13.5800
            17  C1z C    24.1500  -12.1800
            18  C1x C    22.8900  -11.4800
            19  O5x O    18.0600  -15.6800
            20  O5x O    18.0600  -10.0800
            21  O1a O    20.5100  -10.0800
            22  O1a O    20.5100  -15.6800
            23  O2a O    22.8900  -15.6800
            24  C1y C    24.0800  -16.3800
            25  C5a C    25.3400  -11.4800
            26  C1a C    26.5300  -12.1800
            27  O5a O    25.3400  -10.0800
            28  N1a N    25.3400  -12.8800
            29  C1x C    24.0800  -17.7800
            30  C1y C    25.3400  -18.4800
            31  C1y C    26.5300  -17.7800
            32  C1x C    26.5300  -16.3800
            33  O2x O    25.3400  -15.6800
            34  O1a O    27.7200  -18.4800
            35  O1a O    25.3400  -19.8800
BOND        39
            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   12  15 1
            18   15  16 1
            19   16  17 1
            20   17  18 1
            21   13  18 1
            22    7  19 2
            23   10  20 2
            24   14  21 1
            25   11  22 1
            26   24  23 1 #Down
            27   15  23 1 #Down
            28   17  25 1 #Up
            29   25  26 1
            30   25  27 2
            31   17  28 1 #Down
            32   24  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   24  33 1
            38   31  34 1 #Up
            39   30  35 1 #Up

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