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BioLiP

PDB CCD ID: GA6
Number of entries in BioLiP: 4
Chemical formula: C14 H13 N O4 S
InChI: InChI=1S/C14H13NO4S/c1-20(18,19)15-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKey: DYJLEZXYMJHNOA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(=O)O
CACTVS 3.385C[S](=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O
Name:3-[4-(methylsulfonylamino)phenyl]benzoic acid
ChEMBL: CHEMBL4164533
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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