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BioLiP

PDB CCD ID: O6G
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N3 O2 S
InChI: InChI=1S/C14H17N3O2S/c1-3-4-7-20(18,19)17-11-5-6-13-12(8-11)10(2)14(9-15)16-13/h5-6,8,16-17H,3-4,7H2,1-2H3
InChIKey: NYTQGHHTLNYRJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1
ACDLabs 12.01c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O
OpenEye OEToolkits 2.0.7CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C
Name:N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide
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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