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BioLiP

PDB CCD ID: WAH
Number of entries in BioLiP: 2
Chemical formula: C9 H12 F N O2 S
InChI: InChI=1S/C9H12FNO2S/c1-2-11-14(12,13)7-8-3-5-9(10)6-4-8/h3-6,11H,2,7H2,1H3
InChIKey: XYQKYGZWSZZGOM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN[S](=O)(=O)Cc1ccc(F)cc1
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)Cc1ccc(cc1)F
ACDLabs 12.01Fc1ccc(CS(=O)(=O)NCC)cc1
Name:N-ethyl-1-(4-fluorophenyl)methanesulfonamide
ZINC: ZINC000016578245
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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