BioLiP

PDB

BioLiP

PDB CCD ID:

AVQ

Number of entries in BioLiP:

Chemical formula:

C13 H10 Cl2 N4 O S

InChI:

InChI=1S/C13H10Cl2N4OS/c1-7-4-11(20)19-12(16-7)17-13(18-19)21-6-8-5-9(14)2-3-10(8)15/h2-5,20H,6H2,1H3

InChIKey:

VQASKKWJQGYGRL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
OpenEye OEToolkits 1.9.2	Cc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O
ACDLabs 12.01	Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)C

Name:

2-[(2,5-DICHLOROBENZYL)SULFANYL]-5-METHYL[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL

ChEMBL:

CHEMBL2177858

ZINC:

ZINC000095578227

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).