BioLiP

PDB

BioLiP

PDB CCD ID:

W7Z

Number of entries in BioLiP:

Chemical formula:

C19 H15 Cl N4 O2

InChI:

InChI=1S/C19H15ClN4O2/c1-12-15(20)8-5-9-16(12)26-11-14-10-17(25)24-19(21-14)22-18(23-24)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,21,22,23)

InChIKey:

DHVPJCVPOZYDTH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cccc1Cl)OCC2=CC(=O)n3c(nc(n3)c4ccccc4)N2
CACTVS 3.385	Cc1c(Cl)cccc1OCC2=CC(=O)n3nc(nc3N2)c4ccccc4
ACDLabs 12.01	Clc1cccc(OCC2=CC(=O)n3nc(nc3N2)c2ccccc2)c1C

Name:

(8S)-5-[(3-chloro-2-methylphenoxy)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

ChEMBL:

CHEMBL4560388

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).