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BioLiP

PDB CCD ID: KBH
Number of entries in BioLiP: 3
Chemical formula: C13 H8 F2 O4 S
InChI: InChI=1S/C13H8F2O4S/c14-10-4-1-8(2-5-10)11-6-3-9(13(16)17)7-12(11)20(15,18)19/h1-7H,(H,16,17)
InChIKey: HNGNJNXHCQAHBJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2ccc(cc2S(=O)(=O)F)C(=O)O)F
CACTVS 3.385OC(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O
Name:4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid
ChEMBL: CHEMBL4524407
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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