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- ChemComp-0U9: S-bicalutamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 0U9
NameName: S-bicalutamide
Synonyms: (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
Commentmedication, hormone*YM

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Chemical information

Composition
Formula: C18H14F4N2O4S / Number of atoms: 43 / Formula weight: 430.373 / Formal charge: 0
Others

4fia

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0U9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FIA
History
Create componentJun 15, 2012
Initial releaseJan 4, 2013
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Fc1ccc(cc1)S(=O)(=O)CC(O)(C(=O)Nc2cc(c(C#N)cc2)C(F)(F)F)C
CACTVS 3.370C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O

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SMILES CANONICAL

CACTVS 3.370C[C@@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.7.6C[C@@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O

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InChI

InChI 1.03InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1

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InChIKey

InChI 1.03LKJPYSCBVHEWIU-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits 1.7.6(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methyl-2-oxidanyl-propanamide

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PDB entries

Showing all 1 items

PDB-4fia:
Crystal Structure of Human CYP46A1 P450 with bicalutamide Bound

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