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BioLiP Library

PDB CCD ID: Z8R
Number of entries in BioLiP: 4
Chemical formula: C15 H15 N O4 S
InChI: InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKey: GDROHHKTEPPNSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(O)=O
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(=O)O
Name:3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid
ChEMBL: CHEMBL4167242
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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