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BioLiP

PDB CCD ID: 8KM
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N2 O2 S
InChI: InChI=1S/C18H18N2O2S/c1-13-2-4-14(5-3-13)12-23(21,22)20-17-9-8-16(11-19)18(10-17)15-6-7-15/h2-5,8-10,15,20H,6-7,12H2,1H3
InChIKey: PVSUTUAFYDGUTJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(C[S](=O)(=O)Nc2ccc(C#N)c(c2)C3CC3)cc1
ACDLabs 12.01C1CC1c2c(ccc(c2)NS(Cc3ccc(cc3)C)(=O)=O)C#N
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CS(=O)(=O)Nc2ccc(c(c2)C3CC3)C#N
Name:N-(4-cyano-3-cyclopropylphenyl)-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).
  • 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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