BioLiP

PDB

BioLiP

PDB CCD ID:

LE5

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl N5 O

InChI:

InChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23)

InChIKey:

WFVVVUVTAKJMMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CNc4ccc(cc4)Cl
ACDLabs 12.01	Clc1ccc(cc1)NCC1=CC(=O)n2nc(nc2N1)c1ccccc1
CACTVS 3.385	Clc1ccc(NCC2=CC(=O)n3nc(nc3N2)c4ccccc4)cc1

Name:

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

ZINC:

ZINC000101496155

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).