BioLiP

PDB

BioLiP

PDB CCD ID:

KF0

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl F3 N2 O2

InChI:

InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1

InChIKey:

BJEMSIVBBUBXMZ-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(CCC1=O)C(=O)NCc2cccc(c2Cl)C(F)(F)F
CACTVS 3.385	CN1[CH](CCC1=O)C(=O)NCc2cccc(c2Cl)C(F)(F)F
ACDLabs 12.01	O=C1CCC(C(=O)NCc2cccc(c2Cl)C(F)(F)F)N1C
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN1[C@@H](CCC1=O)C(=O)NCc2cccc(c2Cl)C(F)(F)F

Name:

N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-5-oxo-L-prolinamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).