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BioLiP

PDB CCD ID: A57
Number of entries in BioLiP: 1
Chemical formula: C17 H26 N3
InChI: InChI=1S/C17H26N3/c1-12(2)16-8-14(5)9-17(13(3)4)20(16)7-6-15-10-18-11-19-15/h8-13H,6-7H2,1-5H3,(H,18,19)/q+1
InChIKey: ZQQVIOCQWYORSR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cc(C)cc(C(C)C)[n+]1CCc2[nH]cnc2
OpenEye OEToolkits 2.0.6Cc1cc([n+](c(c1)C(C)C)CCc2cnc[nH]2)C(C)C
ACDLabs 12.01CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C
Name:1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
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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