BioLiP

PDB

BioLiP

PDB CCD ID:

YB6

Number of entries in BioLiP:

Chemical formula:

C15 H11 F N2 O

InChI:

InChI=1S/C15H11FN2O/c1-11(19)18-15-9-6-13(10-17-15)3-2-12-4-7-14(16)8-5-12/h4-10H,1H3,(H,17,18,19)

InChIKey:

RQNJAESPZDCRIQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)Nc1ccc(cn1)C#Cc2ccc(F)cc2
ACDLabs 12.01	O=C(C)Nc1ccc(cn1)C#Cc1ccc(F)cc1
OpenEye OEToolkits 2.0.7	CC(=O)Nc1ccc(cn1)C#Cc2ccc(cc2)F

Name:

N-{5-[(4-fluorophenyl)ethynyl]pyridin-2-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).