BioLiP

PDB

BioLiP

PDB CCD ID:

1IM

Number of entries in BioLiP:

Chemical formula:

C22 H15 F3 N2 O

InChI:

InChI=1S/C22H15F3N2O/c23-22(24,25)19-7-2-8-20(14-19)27-21(28)13-18-5-1-4-16(12-18)9-10-17-6-3-11-26-15-17/h1-8,11-12,14-15H,13H2,(H,27,28)

InChIKey:

NGGVWQHQHPAORG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C#Cc2cccnc2)CC(=O)Nc3cccc(c3)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cc(ccc1)NC(=O)Cc1cccc(C#Cc2cccnc2)c1
CACTVS 3.385	FC(F)(F)c1cccc(NC(=O)Cc2cccc(c2)C#Cc3cccnc3)c1

Name:

2-{3-[(pyridin-3-yl)ethynyl]phenyl}-N-[3-(trifluoromethyl)phenyl]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).