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BioLiP

PDB CCD ID: I4Y
Number of entries in BioLiP: 1
Chemical formula: C14 H12 O6 S
InChI: InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
InChIKey: CXVGEDCSTKKODG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(c(cc1S(=O)(=O)O)C(=O)c2ccccc2)O
CACTVS 3.385COc1cc(O)c(cc1[S](O)(=O)=O)C(=O)c2ccccc2
Name:2-methoxy-4-oxidanyl-5-(phenylcarbonyl)benzenesulfonic acid
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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