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BioLiP

PDB CCD ID: 4A1
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N O4 S
InChI: InChI=1S/C10H13NO4S/c1-2-7-16(14,15)11-9-6-4-3-5-8(9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
InChIKey: YEXKFOGSUASBRA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccccc1C(=O)O)CCC
CACTVS 3.370CCC[S](=O)(=O)Nc1ccccc1C(O)=O
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccccc1C(=O)O
Name:2-[(propylsulfonyl)amino]benzoic acid
ZINC: ZINC000011736413
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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