KEGG   DRUG: Elsamitrucin
Entry
D03977                      Drug                                   

Name
Elsamitrucin (USAN/INN)
Formula
C33H35NO13
Exact mass
653.2108
Mol weight
653.6299
Structure
Simcomp
Efficacy
Antineoplastic
Target
TOP1 [HSA:7150] [KO:K03163]
TOP2 [HSA:7153 7155] [KO:K03164]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Isomerases (EC5)
   DNA topoisomerase
    TOP1
     D03977  Elsamitrucin (USAN/INN)
    TOP2
     D03977  Elsamitrucin (USAN/INN)
Other DBs
CAS: 97068-30-9
PubChem: 47205961
ChEMBL: CHEMBL2106409
LigandBox: D03977
NIKKAJI: J39.183B
KCF data

ATOM        47
            1   C1y C    20.6500  -38.3600
            2   C1y C    17.0100  -40.4600
            3   C1y C    17.0100  -41.8600
            4   C1y C    18.2700  -42.5600
            5   C1y C    19.4600  -41.8600
            6   C1y C    19.4600  -40.4600
            7   O2x O    18.2700  -39.7600
            8   O2a O    20.6500  -39.7600
            9   C1y C    21.9100  -37.6600
            10  O2x O    21.9100  -36.2600
            11  C1y C    20.6500  -35.5600
            12  C1y C    19.4600  -36.2600
            13  C1z C    19.4600  -37.6600
            14  O2a O    23.1000  -38.3600
            15  C1a C    15.8200  -39.7600
            16  O1a O    15.8200  -42.5600
            17  O2a O    18.2700  -43.9600
            18  N1a N    20.7200  -42.6300
            19  C1a C    17.0100  -44.7300
            20  C1a C    20.6500  -34.1600
            21  O1a O    18.2700  -35.5600
            22  C1a C    18.2700  -38.3600
            23  O1a O    18.2700  -36.9600
            24  C8y C    23.1000  -39.7600
            25  C8x C    21.9100  -41.8600
            26  C8x C    23.1000  -42.5600
            27  C8y C    24.2900  -41.8600
            28  C8y C    24.2900  -40.4600
            29  C8x C    21.9100  -40.4600
            30  C8y C    25.5500  -42.5600
            31  C8y C    26.7400  -41.8600
            32  C8y C    26.7400  -40.4600
            33  C8y C    25.5500  -39.7600
            34  C8y C    27.9300  -42.5600
            35  O7x O    29.1900  -41.8600
            36  C8y C    29.1900  -40.4600
            37  C8y C    27.9300  -39.7600
            38  C8y C    27.9300  -38.3600
            39  C8y C    26.7400  -37.6600
            40  O7x O    25.5500  -38.3600
            41  C8x C    30.3800  -39.7600
            42  C8x C    30.3800  -38.3600
            43  C8y C    29.1900  -37.6600
            44  O1a O    25.5500  -43.9600
            45  O6a O    27.9300  -43.9600
            46  O6a O    26.7400  -36.2600
            47  C1a C    29.1900  -36.2600
BOND        53
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     2   7 1
            7     6   8 1 #Down
            8     1   8 1 #Down
            9     1   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  13 1
            15    9  14 1 #Up
            16    2  15 1 #Up
            17    3  16 1 #Up
            18    4  17 1 #Up
            19    5  18 1 #Down
            20   17  19 1
            21   11  20 1 #Up
            22   12  21 1 #Up
            23   13  22 1 #Down
            24   13  23 1 #Up
            25   14  24 1
            26   25  26 1
            27   26  27 2
            28   27  28 1
            29   28  24 2
            30   25  29 2
            31   27  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   28  33 1
            36   31  34 1
            37   34  35 1
            38   35  36 1
            39   36  37 2
            40   32  37 1
            41   37  38 1
            42   38  39 1
            43   39  40 1
            44   33  40 1
            45   36  41 1
            46   41  42 2
            47   42  43 1
            48   43  38 2
            49   30  44 1
            50   34  45 2
            51   39  46 2
            52   43  47 1
            53   29  24 1

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