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BioLiP

PDB CCD ID: JFM
Number of entries in BioLiP: 9
Chemical formula: C9 H13 N O2 S
InChI: InChI=1S/C9H13NO2S/c1-13(11,12)10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKey: JGDDFCYMSLNOGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCCc1ccccc1
ACDLabs 12.01c1cccc(CCNS(C)(=O)=O)c1
CACTVS 3.385C[S](=O)(=O)NCCc1ccccc1
Name:N-(2-phenylethyl)methanesulfonamide
ZINC: ZINC000000093607
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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