BioLiP

PDB

BioLiP

PDB CCD ID:

QKW

Number of entries in BioLiP:

Chemical formula:

C13 H10 Cl N O2

InChI:

InChI=1S/C13H10ClNO2/c14-12-5-3-10(4-6-12)9-17-13(16)11-2-1-7-15-8-11/h1-8H,9H2

InChIKey:

FLUZHFKASOGKOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(COC(=O)c2cccnc2)cc1
OpenEye OEToolkits 2.0.7	c1cc(cnc1)C(=O)OCc2ccc(cc2)Cl

Name:

(4-chlorophenyl)methyl pyridine-3-carboxylate

ZINC:

ZINC000000381702

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).