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BioLiP

PDB CCD ID: 8PM
Number of entries in BioLiP: 2
Chemical formula: C17 H27 N5 O3 S2
InChI: InChI=1S/C17H27N5O3S2/c1-5-6-7-8-11-18-15(23)12-22(4)27(24,25)14-10-9-13(21(2)3)16-17(14)20-26-19-16/h9-10H,5-8,11-12H2,1-4H3,(H,18,23)
InChIKey: YUOVTFFLGDNVBD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2c1nsn2)N(C)C
ACDLabs 12.01c1(c2c(c(N(C)C)cc1)nsn2)S(=O)(N(C)CC(NCCCCCC)=O)=O
CACTVS 3.385CCCCCCNC(=O)CN(C)[S](=O)(=O)c1ccc(N(C)C)c2nsnc12
Name:N~2~-{[7-(dimethylamino)-2,1,3-benzothiadiazol-4-yl]sulfonyl}-N-hexyl-N~2~-methylglycinamide
ZINC: ZINC000584905517
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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