SEQ2FUN

BioLiP

PDB CCD ID: JOR
Number of entries in BioLiP: 2
Chemical formula: C8 H8 F N O4 S
InChI: InChI=1S/C8H8FNO4S/c1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
InChIKey: QDIQHFNTURTELA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)Nc1ccc(F)cc1C(O)=O
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1ccc(cc1C(=O)O)F
Name:5-fluoranyl-2-(methylsulfonylamino)benzoic acid
ZINC: ZINC000019516665
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).