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BioLiP Library

PDB CCD ID: 8KP
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N2 O2 S
InChI: InChI=1S/C18H20N2O2S/c1-4-16-10-17(9-14(3)18(16)11-19)20-23(21,22)12-15-7-5-13(2)6-8-15/h5-10,20H,4,12H2,1-3H3
InChIKey: JJJGFSNVNAZOCI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(N[S](=O)(=O)Cc2ccc(C)cc2)cc(C)c1C#N
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		CCc1cc(cc(c1C#N)C)NS(=O)(=O)Cc2ccc(cc2)C
Name:N-(4-cyano-3-ethyl-5-methylphenyl)-1-(4-methylphenyl)methanesulfonamide
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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