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BioLiP

PDB CCD ID: BKW
Number of entries in BioLiP: 1
Chemical formula: C21 H18 O5 S
InChI: InChI=1S/C21H18O5S/c1-26-18-10-6-15(7-11-18)16-8-12-19(13-9-16)27(24,25)20-5-3-2-4-17(20)14-21(22)23/h2-13H,14H2,1H3,(H,22,23)
InChIKey: FIPYOKGRSDJCAR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccccc3CC(O)=O
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccccc3CC(=O)O
Name:2-[2-[4-(4-methoxyphenyl)phenyl]sulfonylphenyl]ethanoic acid
ChEMBL: CHEMBL573936
ZINC: ZINC000045285873
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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