KEGG   DRUG: ValrubicinHelp
Entry
D02697                      Drug                                   

Name
Valrubicin (USP/INN);
Valstar (TN)
Product
  Generic
Formula
C34H36F3NO13
Exact mass
723.2139
Mol weight
723.6438
Structure
Mol fileKCF fileDB search
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Remark
ATC code: L01DB09
Product: D02697<US>
Efficacy
Antineoplastic, Topoisomerase II inhibitor
  Disease
Carcinoma in situ of the urinary bladder [DS:H00022]
Comment
Anthracyclines
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Drug interaction
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
     L01DB09 Valrubicin
      D02697  Valrubicin (USP/INN) <US>
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D02697  Valrubicin (USP/INN) <US>
Antineoplastics [br08340.html]
 D02697
BRITE hierarchy
Other DBs
CAS: 56124-62-0
PubChem: 17396864
ChEMBL: CHEMBL1096885 CHEMBL20225
DrugBank: DB00385
LigandBox: D02697
NIKKAJI: J86.660A
LinkDB All DBs
KCF data Show

ATOM        51
            1   C8x C     8.9927  -12.3374
            2   C8x C     8.9927  -13.7394
            3   C8y C    10.1844  -14.4404
            4   C8y C    11.4462  -13.7394
            5   C8y C    11.4462  -12.3374
            6   C8x C    10.1844  -11.6365
            7   C5x C    12.6379  -14.4404
            8   C8y C    13.8295  -13.7394
            9   C8y C    13.8295  -12.3374
            10  C5x C    12.6379  -11.6365
            11  C8y C    15.0914  -14.4404
            12  C8y C    16.2830  -13.7394
            13  C8y C    16.2830  -12.3374
            14  C8y C    15.0914  -11.6365
            15  C1y C    17.4747  -14.4404
            16  C1x C    18.7364  -13.7394
            17  C1z C    18.7364  -12.3374
            18  C1x C    17.4747  -11.6365
            19  O2a O    10.1844  -15.8424
            20  C1a C     8.9927  -16.5433
            21  O5x O    12.6379  -15.8424
            22  O5x O    12.6379  -10.2344
            23  O1a O    15.0914  -10.2344
            24  O1a O    15.0914  -15.8424
            25  O2a O    17.4747  -15.8424
            26  C1y C    18.6663  -16.5433
            27  C5a C    19.9282  -11.6365
            28  C1b C    21.1198  -12.3374
            29  O7a O    22.3115  -11.6365
            30  O5a O    19.9282  -10.2344
            31  O1a O    19.9282  -13.0384
            32  C1x C    18.6663  -17.9454
            33  C1y C    19.9282  -18.6463
            34  C1y C    21.1198  -17.9454
            35  C1y C    21.1198  -16.5433
            36  O2x O    19.9282  -15.8424
            37  N1b N    19.9282  -20.0483
            38  C1a C    22.3115  -15.8424
            39  O1a O    22.3115  -18.6463
            40  C7a C    23.5238  -12.3233
            41  C1b C    24.7048  -11.6284
            42  C1b C    25.9126  -12.3128
            43  C1b C    27.1361  -11.5926
            44  C1a C    28.3458  -12.2772
            45  O6a O    23.4655  -13.7365
            46  C5a C    18.7097  -20.7518
            47  C1d C    17.5074  -20.0575
            48  O5a O    18.7098  -22.1473
            49  X   F    16.2935  -19.3567
            50  X   F    18.2209  -18.8212
            51  X   F    16.8199  -21.2491
BOND        55
            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    3  19 1
            23   19  20 1
            24    7  21 2
            25   10  22 2
            26   14  23 1
            27   11  24 1
            28   26  25 1 #Down
            29   15  25 1 #Down
            30   17  27 1 #Up
            31   27  28 1
            32   28  29 1
            33   27  30 2
            34   17  31 1 #Down
            35   26  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   26  36 1
            41   33  37 1 #Up
            42   35  38 1 #Up
            43   34  39 1 #Up
            44   29  40 1
            45   40  41 1
            46   41  42 1
            47   42  43 1
            48   43  44 1
            49   40  45 2
            50   37  46 1
            51   46  47 1
            52   46  48 2
            53   47  49 1
            54   47  50 1
            55   47  51 1

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