BioLiP

PDB

BioLiP

PDB CCD ID:

UG0

Number of entries in BioLiP:

Chemical formula:

C14 H13 F N2 O

InChI:

InChI=1S/C14H13FN2O/c1-10-2-4-11(5-3-10)8-17-14(18)12-6-7-13(15)16-9-12/h2-7,9H,8H2,1H3,(H,17,18)

InChIKey:

QKRGNSPFHXLCPB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)CNC(=O)c2ccc(nc2)F
CACTVS 3.385	Cc1ccc(CNC(=O)c2ccc(F)nc2)cc1

Name:

6-fluoranyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide

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).