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BioLiP

PDB CCD ID: UVA
Number of entries in BioLiP: 15
Chemical formula: C8 H11 N O2 S
InChI: InChI=1S/C8H11NO2S/c1-9-7-5-3-4-6-8(7)12(2,10)11/h3-6,9H,1-2H3
InChIKey: YLDKGNWSSXYUAH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1ccccc1[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CNc1ccccc1S(=O)(=O)C
ACDLabs 12.01c1cc(S(C)(=O)=O)c(NC)cc1
Name:N-methyl-2-(methylsulfonyl)aniline
ZINC: ZINC000034246003
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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