KEGG   DRUG: Aldoxorubicin
Entry
D10383                      Drug                                   
Name
Aldoxorubicin (USAN)
Formula
C37H42N4O13
Exact mass
750.2748
Mol weight
750.7484
Structure
Simcomp
Class
Antineoplastic
 DG01682  Anthracycline antineoplastic
Remark
Chemical structure group: DG01726
Efficacy
Antineoplastic, Topoisomerase II inhibitor
Target
TOP2 [HSA:7153 7155] [KO:K03164]
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG01726  Aldoxorubicin
    D10383  Aldoxorubicin
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP2
     D10383  Aldoxorubicin (USAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01682  Anthracycline antineoplastic
   DG01726  Aldoxorubicin
Other DBs
CAS: 1361644-26-9
PubChem: 172232476
LinkDB
KCF data

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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