Chemical Components in the PDB

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198 : Summary

Code

198

One-letter code

X

Molecule name

R-BICALUTAMIDE

Synonyms

(2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4-FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits 1.5.0 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-propanamide

Formula

C18 H14 F4 N2 O4 S

Formal charge

0

Molecular weight

430.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1cc(c(C#N)cc1)C(F)(F)F)C(O)(C)CS(=O)(=O)c2ccc(F)cc2
SMILES CACTVS 3.341 C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
Canonical SMILES CACTVS 3.341 C[C@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O

IUPAC InChI

InChI=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-/m0/s1

IUPAC InChI key

LKJPYSCBVHEWIU-KRWDZBQOSA-N
198

wwPDB Information

Atom count

43 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned