BioLiP

PDB

BioLiP

PDB CCD ID:

1TH

Number of entries in BioLiP:

Chemical formula:

C17 H16 F N3 S2

InChI:

InChI=1S/C17H16FN3S2/c18-15-8-6-13(7-9-15)12-23-11-10-21-16(19-20-17(21)22)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,20,22)

InChIKey:

LRQVOMZVJBZOPI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(CSCCN2C(=S)NN=C2c3ccccc3)cc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2=NNC(=S)N2CCSCc3ccc(cc3)F

Name:

4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

ChEMBL:

CHEMBL5078241

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).