SEQ2FUN

BioLiP

PDB CCD ID: SWQ
Number of entries in BioLiP: 1
Chemical formula: C12 H10 N4 O S2
InChI: InChI=1S/C12H10N4OS2/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
InChIKey: VATRPVZFYDKZHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CSc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2
CACTVS 3.385CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
Name:6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
ChEMBL: CHEMBL5092063
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).