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BioLiP

PDB CCD ID: VM7
Number of entries in BioLiP: 2
Chemical formula: C14 H12 O4 S
InChI: InChI=1S/C14H12O4S/c1-19(17,18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey: CRFKLEDBWMGUED-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)c1cccc(c1)c2cccc(c2)C(=O)O
CACTVS 3.385C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O
Name:3-(3-methylsulfonylphenyl)benzoic acid
ChEMBL: CHEMBL4159633
ZINC: ZINC000065336921
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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