BioLiP

PDB

BioLiP

PDB CCD ID:

SSW

Number of entries in BioLiP:

Chemical formula:

C12 H7 F3 N4 O2 S

InChI:

InChI=1S/C12H7F3N4O2S/c13-12(14,15)21-7-2-1-3-8(6-7)22-10-5-4-9-16-17-11(20)19(9)18-10/h1-6H,(H,17,20)

InChIKey:

SFULZVNQBHXFMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)Oc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)SC2=NN3C(=NNC3=O)C=C2)OC(F)(F)F

Name:

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

ChEMBL:

CHEMBL5078659

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).