PDB Chemical Component A26

Ideal Model

Chemical Description

Name 2-CYANO-3-HYDROXY-N-(4-TRIFLUOROMETHYL-PHENYL)-BUTYRAMIDE
Synonyms ANTIPROLIFERATIVE AGENT A771726
Formula C12 H11 F3 N2 O2
Formal charge 0
Molecular weight 272.223 g/mol
Component type NON-POLYMER

Chemical features

Atom count 30
Chiral atom count 2
Chiral atoms C17 C19
Bond count 30
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) (2R,3R)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide
Systematic name (OpenEye OEToolkits) 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide

Chemical Descriptors

Stereo SMILES (CACTVS) C[C@@H](O)[C@@H](C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
SMILES (CACTVS) C[CH](O)[CH](C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Stereo SMILES (OpenEye) CC(C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O
InChI descriptor InChI=1/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,7,10,18H,1H3,(H,17,19)/t7-,10-/m1/s1/f/h17H
InChIKey descriptor YODXEQNROKSLLQ-XGYGPYFKDH

Status Information

Last modified 2008-10-14
Created 1999-10-01
Release status REL
Model PDB code 1D3H
Processing site RCSB