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BioLiP

PDB CCD ID: SY4
Number of entries in BioLiP: 8
Chemical formula: C9 H12 F2 N2 O2 S
InChI: InChI=1S/C9H12F2N2O2S/c1-2-3-16(14,15)13-9-5-8(12)6(10)4-7(9)11/h4-5,13H,2-3,12H2,1H3
InChIKey: KLZYLFPBFHWHBO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCS(=O)(=O)Nc1cc(c(cc1F)F)N
CACTVS 3.385CCC[S](=O)(=O)Nc1cc(N)c(F)cc1F
Name:~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide
ChEMBL: CHEMBL4920863
ZINC: ZINC000036743499
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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