BioLiP

PDB

BioLiP

PDB CCD ID:

JWR

Number of entries in BioLiP:

Chemical formula:

C18 H11 Cl2 N5 O

InChI:

InChI=1S/C18H11Cl2N5O/c19-15-13(6-8-21-16(15)20)18(26)22-12-7-9-25-14(10-12)23-17(24-25)11-4-2-1-3-5-11/h1-10H,(H,22,26)

InChIKey:

ZOMFEZZBRUREBY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1nccc(c1Cl)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4ccnc(c4Cl)Cl
CACTVS 3.385	Clc1nccc(C(=O)Nc2ccn3nc(nc3c2)c4ccccc4)c1Cl

Name:

2,3-dichloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-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).