BioLiP

PDB

BioLiP

PDB CCD ID:

N0O

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl N4 O2

InChI:

InChI=1S/C17H13ClN4O2/c18-11-6-7-15-13(8-11)14(9-24-15)16(23)20-17-21-19-10-22(17)12-4-2-1-3-5-12/h1-8,10,14H,9H2,(H,20,21,23)/t14-/m1/s1

InChIKey:

MRZHVMLGHCTVMT-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)n2cnnc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl
ACDLabs 12.01	Clc1cc2c(cc1)OCC2C(=O)Nc1nncn1c1ccccc1
CACTVS 3.385	Clc1ccc2OC[C@@H](C(=O)Nc3nncn3c4ccccc4)c2c1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)n2cnnc2NC(=O)C3COc4c3cc(cc4)Cl
CACTVS 3.385	Clc1ccc2OC[CH](C(=O)Nc3nncn3c4ccccc4)c2c1

Name:

(3S)-5-chloro-N-(4-phenyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-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).