KEGG   DRUG: AldoxorubicinHelp
Entry
D10383                      Drug                                   

Name
Aldoxorubicin (USAN)
Formula
C37H42N4O13
Exact mass
750.2748
Mol weight
750.7484
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Remark
Chemical structure group: DG01726
Efficacy
Antineoplastic, Topoisomerase II inhibitor
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D10383  Aldoxorubicin (USAN)
BRITE hierarchy
Other DBs
CAS: 1361644-26-9
PubChem: 172232476
ChEMBL: CHEMBL2107818
LinkDB All DBs
KCF data Show

ATOM        54
            1   C8x C     7.9136  -15.0620
            2   C8x C     7.9136  -16.4630
            3   C8y C     9.1268  -17.1635
            4   C8y C    10.3402  -16.4630
            5   C8y C    10.3402  -15.0620
            6   C8x C     9.1268  -14.3615
            7   C5x C    11.5535  -17.1635
            8   C8y C    12.7667  -16.4630
            9   C8y C    12.7667  -15.0620
            10  C5x C    11.5535  -14.3615
            11  C8y C    13.9801  -17.1635
            12  C8y C    15.1934  -16.4630
            13  C8y C    15.1934  -15.0620
            14  C8y C    13.9801  -14.3615
            15  C1y C    16.4067  -17.1635
            16  C1x C    17.6200  -16.4630
            17  C1z C    17.6200  -15.0620
            18  C1x C    16.4067  -14.3615
            19  O2a O     9.1268  -18.5643
            20  O5x O    11.5535  -18.5645
            21  O5x O    11.5535  -12.9605
            22  O1a O    13.9801  -12.9608
            23  O1a O    13.9801  -18.5642
            24  O2a O    16.4171  -18.4867
            25  C2c C    18.8560  -14.3481
            26  C1b C    20.0642  -15.0454
            27  O1a O    21.2463  -14.3626
            28  N2b N    18.8556  -12.9606
            29  N1b N    20.0581  -12.2658
            30  C5a C    20.0578  -10.8592
            31  O5a O    18.8253  -10.1477
            32  C1b C    21.2519  -10.1694
            33  C1b C    22.4391  -10.8546
            34  C1b C    23.6314  -10.1657
            35  C1b C    24.8218  -10.8526
            36  C1b C    26.0125  -10.1647
            37  N1y N    27.2038  -10.8521
            38  C5x C    27.3510  -12.2492
            39  C2x C    28.7252  -12.5409
            40  C2x C    29.4273  -11.3241
            41  C5x C    28.4870  -10.2804
            42  O5x O    28.7753   -8.9233
            43  O5x O    26.2864  -13.2086
            44  C1a C     7.8968  -19.2747
            45  O1a O    18.8561  -15.7758
            46  C1y C    17.7800  -19.2500
            47  C1x C    17.7800  -20.6500
            48  C1y C    19.0400  -21.3500
            49  C1y C    20.2300  -20.6500
            50  C1y C    20.2300  -19.2500
            51  O2x O    19.0400  -18.5500
            52  N1a N    19.0400  -22.7500
            53  C1a C    21.4200  -18.5500
            54  O1a O    21.4200  -21.3500
BOND        59
            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    7  20 2
            24   10  21 2
            25   14  22 1
            26   11  23 1
            27   15  24 1 #Down
            28   17  25 1 #Up
            29   25  26 1
            30   26  27 1
            31   25  28 2
            32   28  29 1
            33   29  30 1
            34   30  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 2
            44   40  41 1
            45   37  41 1
            46   41  42 2
            47   38  43 2
            48   19  44 1
            49   17  45 1 #Down
            50   46  47 1
            51   47  48 1
            52   48  49 1
            53   49  50 1
            54   50  51 1
            55   46  51 1
            56   48  52 1 #Up
            57   50  53 1 #Up
            58   49  54 1 #Up
            59   46  24 1 #Down

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