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BioLiP

PDB CCD ID: F1A
Number of entries in BioLiP: 4
Chemical formula: C9 H13 N O2 S
InChI: InChI=1S/C9H13NO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H2,10,11,12)
InChIKey: YECJUZIGFPJWGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c(c(C)c1)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2Cc1cc(c(c(c1)C)S(=O)(=O)N)C
ACDLabs 12.01O=S(=O)(N)c1c(cc(cc1C)C)C
Name:2,4,6-trimethylbenzenesulfonamide
ZINC: ZINC000000185211
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)(download the PDF file).
  • 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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