BioLiP

PDB

BioLiP

PDB CCD ID:

QXX

Number of entries in BioLiP:

Chemical formula:

C14 H10 Cl F3 N2 O

InChI:

InChI=1S/C14H10ClF3N2O/c15-10-3-1-2-9(6-10)7-13(21)20-12-8-19-5-4-11(12)14(16,17)18/h1-6,8H,7H2,(H,20,21)

InChIKey:

LTODPBLUNCYZHX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccncc1NC(=O)Cc2cccc(Cl)c2
ACDLabs 12.01	O=C(Nc1cnccc1C(F)(F)F)Cc1cccc(Cl)c1

Name:

2-(3-chlorophenyl)-N-[4-(trifluoromethyl)pyridin-3-yl]acetamide

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).