BioLiP

PDB

BioLiP

PDB CCD ID:

SUT

Number of entries in BioLiP:

Chemical formula:

C12 H10 N4 O S

InChI:

InChI=1S/C12H10N4OS/c1-8-3-2-4-9(7-8)18-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)

InChIKey:

VXFWYSKRDAZEEN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2
CACTVS 3.385	Cc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1

Name:

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

ChEMBL:

CHEMBL5076852

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).