BioLiP

PDB

BioLiP

PDB CCD ID:

XWX

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl N4 O3

InChI:

InChI=1S/C17H17ClN4O3/c1-10-7-14(25-9-15-20-21-17(23)22(15)2)12(8-13(10)18)11-5-4-6-19-16(11)24-3/h4-8H,9H2,1-3H3,(H,21,23)

InChIKey:

VRWZUAIGDKFRPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1ncccc1c1cc(Cl)c(C)cc1OCC1=NNC(=O)N1C
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Cl)c2cccnc2OC)OCC3=NNC(=O)N3C
CACTVS 3.385	COc1ncccc1c2cc(Cl)c(C)cc2OCC3=NNC(=O)N3C

Name:

5-({[(2P)-4-chloro-2-(2-methoxypyridin-3-yl)-5-methylphenyl]oxy}methyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

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).