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BioLiP

PDB CCD ID: QE5
Number of entries in BioLiP: 4
Chemical formula: C15 H14 F N O4 S
InChI: InChI=1S/C15H14FNO4S/c1-9-3-5-12(7-10(9)2)22(20,21)17-14-6-4-11(16)8-13(14)15(18)19/h3-8,17H,1-2H3,(H,18,19)
InChIKey: FDKADOFRLAUJSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)S(=O)(=O)Nc2ccc(cc2C(=O)O)F
CACTVS 3.385Cc1ccc(cc1C)[S](=O)(=O)Nc2ccc(F)cc2C(O)=O
Name:2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid
ZINC: ZINC000033047675
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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