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BioLiP

PDB CCD ID: V26
Number of entries in BioLiP: 1
Chemical formula: C15 H15 F3 N2 O4 S2
InChI: InChI=1S/C15H15F3N2O4S2/c1-20-13-12(18)14(26(19,23)24)10(16)11(17)15(13)25(21,22)8-7-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H2,19,23,24)
InChIKey: WQFYXDRMKJAGFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1c(F)c(c(F)c(F)c1[S](=O)(=O)CCc2ccccc2)[S](N)(=O)=O
OpenEye OEToolkits 2.0.5CNc1c(c(c(c(c1S(=O)(=O)CCc2ccccc2)F)F)S(=O)(=O)N)F
Name:2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide
ChEMBL: CHEMBL3799577
ZINC: ZINC000209031184
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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