BioLiP

PDB

BioLiP

PDB CCD ID:

TT1

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl N3 S2

InChI:

InChI=1S/C20H16ClN3S2/c21-17-10-5-4-9-16(17)14-26-20-23-22-19(18-11-6-12-25-18)24(20)13-15-7-2-1-3-8-15/h1-12H,13-14H2

InChIKey:

FMDVHVQWAJPVKM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Cn2c(nnc2SCc3ccccc3Cl)c4cccs4
CACTVS 3.341	Clc1ccccc1CSc2nnc(n2Cc3ccccc3)c4sccc4
ACDLabs 10.04	Clc1ccccc1CSc3nnc(c2sccc2)n3Cc4ccccc4

Name:

4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole

ChEMBL:

CHEMBL253519

ZINC:

ZINC000006495968

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).