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BioLiP

PDB CCD ID: M8Q
Number of entries in BioLiP: 5
Chemical formula: C15 H15 N O4 S
InChI: InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-4-2-5-12(8-11)13-6-3-7-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKey: SPDMRDWNPIVNCJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCc1cccc(c1)c2cccc(c2)C(=O)O
CACTVS 3.385C[S](=O)(=O)NCc1cccc(c1)c2cccc(c2)C(O)=O
Name:3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid
ChEMBL: CHEMBL4159330
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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