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BioLiP

PDB CCD ID: Q1K
Number of entries in BioLiP: 2
Chemical formula: C10 H14 N6 O2 S
InChI: InChI=1S/C10H14N6O2S/c1-19(17,18)15-6-4-14(5-7-15)10-3-2-9-12-11-8-16(9)13-10/h2-3,8H,4-7H2,1H3
InChIKey: UNYVOSROGSXTRY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
CACTVS 3.385C[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
Name:6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
ChEMBL: CHEMBL4792093
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)(download the PDF file).
  • 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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