BioLiP

PDB

BioLiP

PDB CCD ID:

A1ENS

Number of entries in BioLiP:

Chemical formula:

C17 H11 Cl2 N3 O2

InChI:

InChI=1S/C17H11Cl2N3O2/c18-11-4-7-16(21-10-11)24-15-6-5-12(9-13(15)19)22-17(23)14-3-1-2-8-20-14/h1-10H,(H,22,23)

InChIKey:

MZRLPXFGQKQHST-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(Oc2ccc(NC(=O)c3ccccn3)cc2Cl)nc1
OpenEye OEToolkits 2.0.7	c1ccnc(c1)C(=O)Nc2ccc(c(c2)Cl)Oc3ccc(cn3)Cl

Name:

~{N}-[3-chloranyl-4-(5-chloranylpyridin-2-yl)oxy-phenyl]pyridine-2-carboxamide

ChEMBL:

CHEMBL4162576

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).