KEGG   DRUG: IrosustatHelp
Entry
D09915                      Drug                                   

Name
Irosustat (USAN/INN)
Formula
C14H15NO5S
Exact mass
309.0671
Mol weight
309.3376
Structure
Mol fileKCF fileDB search
Efficacy
Antineoplastic
Target
STS [HSA:412] [KO:K01131]
  Pathway
hsa00140  Steroid hormone biosynthesis
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Steryl-sulfatase
    STS
     D09915  Irosustat (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 288628-05-7
PubChem: 135626652
ChEMBL: CHEMBL286738
PDB-CCD: 667[PDBj]
LigandBox: D09915
LinkDB All DBs
KCF data Show

ATOM        21
            1   C8y C    19.9500  -25.3400
            2   C1x C    18.8300  -24.4300
            3   C1x C    17.5000  -24.7800
            4   C1x C    16.8700  -26.0400
            5   C8y C    19.9500  -26.7400
            6   C1x C    17.5000  -27.3000
            7   C1x C    18.8300  -27.5800
            8   C8y C    21.1624  -27.4400
            9   O7x O    22.3749  -26.7400
            10  C8y C    22.3749  -25.3400
            11  C8y C    21.1624  -24.6400
            12  C8x C    23.5873  -24.6400
            13  C8y C    23.5873  -23.2400
            14  C8x C    22.3749  -22.5400
            15  C8x C    21.1624  -23.2400
            16  O2a O    24.8018  -22.5388
            17  S4a S    25.9983  -23.2298
            18  N1a N    27.2107  -23.9298
            19  O3c O    26.6983  -22.0174
            20  O3c O    25.2983  -24.4422
            21  O6a O    21.1624  -28.8398
BOND        23
            1     3   4 1
            2     1   5 2
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     5   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    1  11 1
            13   10  12 2
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   11  15 2
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   17  19 2
            22   17  20 2
            23    8  21 2

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