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BioLiP

PDB CCD ID: WAE
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N O2 S
InChI: InChI=1S/C9H13NO2S/c1-7-5-4-6-8(2)9(7)10-13(3,11)12/h4-6,10H,1-3H3
InChIKey: CLMPXVSJALKBTQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1NS(=O)(=O)C)C
ACDLabs 12.01O=S(C)(=O)Nc1c(C)cccc1C
CACTVS 3.385Cc1cccc(C)c1N[S](C)(=O)=O
Name:N-(2,6-dimethylphenyl)methanesulfonamide
ZINC: ZINC000000053873
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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