BioLiP

PDB

BioLiP

PDB CCD ID:

SUQ

Number of entries in BioLiP:

Chemical formula:

C11 H7 Cl N4 O S

InChI:

InChI=1S/C11H7ClN4OS/c12-7-1-3-8(4-2-7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)

InChIKey:

YMDYCZLBRZYSTF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1SC2=NN3C(=NNC3=O)C=C2)Cl

Name:

6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one;
6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

ChEMBL:

CHEMBL5079298

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).