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BioLiP

PDB CCD ID: 9FM
Number of entries in BioLiP: 2
Chemical formula: C20 H33 N5 O6 S
InChI: InChI=1S/C20H33N5O6S/c1-4-5-6-7-11-29-13-14-30-12-10-22-18(26)15-25(3)32(27,28)17-9-8-16(21-2)19-20(17)24-31-23-19/h8-9,21H,4-7,10-15H2,1-3H3,(H,22,26)
InChIKey: BINKCYCULJAFGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCOCCOCCNC(=O)CN(C)S(=O)(=O)c1ccc(c2c1non2)NC
CACTVS 3.385CCCCCCOCCOCCNC(=O)CN(C)[S](=O)(=O)c1ccc(NC)c2nonc12
ACDLabs 12.01c1(ccc(c2nonc12)S(=O)(N(C)CC(=O)NCCOCCOCCCCCC)=O)NC
Name:N-{2-[2-(hexyloxy)ethoxy]ethyl}-N~2~-methyl-N~2~-{[7-(methylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl}glycinamide

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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