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BioLiP

PDB CCD ID: 2YK
Number of entries in BioLiP: 1
Chemical formula: C17 H16 N6 O2 S
InChI: InChI=1S/C17H16N6O2S/c1-22-10-11(9-18-22)17-20-19-15-6-7-16(21-23(15)17)26-14-8-12(24-2)4-5-13(14)25-3/h4-10H,1-3H3
InChIKey: RAHGVIZTQAHVRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1cc(cn1)c2nnc3n2nc(cc3)Sc4cc(ccc4OC)OC
CACTVS 3.385COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c4)c1
ACDLabs 12.01n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)ccc4OC
Name:6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
ChEMBL: CHEMBL3326128
ZINC: ZINC000098208354
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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