BioLiP

PDB

BioLiP

PDB CCD ID:

A1B7V

Number of entries in BioLiP:

Chemical formula:

C21 H14 Cl2 F2 N2 O3

InChI:

InChI=1S/C21H14Cl2F2N2O3/c22-17-3-1-2-13(19(17)23)11-27(10-12-4-5-18(21(29)30)26-9-12)20(28)14-6-15(24)8-16(25)7-14/h1-9H,10-11H2,(H,29,30)

InChIKey:

XEMOPYVMWRMQKB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c(c(c1)Cl)Cl)CN(Cc2ccc(nc2)C(=O)O)C(=O)c3cc(cc(c3)F)F
ACDLabs 14.52	OC(=O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c2cc(F)cc(F)c2)cn1
CACTVS 3.385	OC(=O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)c3cc(F)cc(F)c3)cn1

Name:

5-({N-[(2,3-dichlorophenyl)methyl]-3,5-difluorobenzamido}methyl)pyridine-2-carboxylic acid

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).