BioLiP

PDB

BioLiP

PDB CCD ID:

SSQ

Number of entries in BioLiP:

Chemical formula:

C11 H7 Cl N4 O S

InChI:

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

InChIKey:

IOETYCRGZYHINY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)SC2=NN3C(=NNC3=O)C=C2)Cl
CACTVS 3.385	Clc1ccccc1SC2=NN3C(=O)NN=C3C=C2

Name:

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

ChEMBL:

CHEMBL5078474

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).