KEGG   DRUG: TopteroneHelp
Entry
D06191                      Drug                                   

Name
Topterone (USAN/INN)
Formula
C22H34O2
Exact mass
330.2559
Mol weight
330.5042
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01591  Androgen receptor antagonist
  DG01623  Steroid-type antiandrogen
Efficacy
Antiandrogen, Androgen receptor antagonist
Target
NR3C4 (AR) [HSA:367] [KO:K08557]
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   3-Ketosteroid receptor
    NR3C4 (AR)
     D06191  Topterone (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 60607-35-4
PubChem: 47207849
ChEMBL: CHEMBL2107659
LigandBox: D06191
NIKKAJI: J18.529I
KCF data Show

ATOM        24
            1   C1x C    11.9000  -19.3200
            2   C5x C    11.9000  -20.7200
            3   C2x C    13.1124  -21.4200
            4   C2y C    14.3249  -20.7200
            5   C1z C    14.3249  -19.3200
            6   C1x C    13.1124  -18.6200
            7   C1x C    15.5373  -21.4200
            8   C1x C    16.7497  -20.7200
            9   C1y C    16.7497  -19.3200
            10  C1y C    15.5373  -18.6200
            11  C1y C    17.9622  -18.6200
            12  C1z C    17.9622  -17.2200
            13  C1x C    16.7497  -16.5200
            14  C1x C    15.5373  -17.2200
            15  C1x C    20.3870  -18.6200
            16  C1x C    20.3870  -17.2200
            17  C1z C    19.1746  -16.5200
            18  O5x O    10.6876  -21.4200
            19  C1a C    14.3249  -17.9200
            20  C1a C    17.9622  -15.8200
            21  O1a O    19.1746  -14.7000
            22  C1b C    20.3870  -15.8200
            23  C1b C    21.5866  -16.5127
            24  C1a C    22.7759  -15.8260
BOND        27
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            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    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   12  20 1 #Up
            24   17  21 1 #Up
            25   17  22 1 #Down
            26   22  23 1
            27   23  24 1

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