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BioLiP

PDB CCD ID: S8I
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N2
InChI: InChI=1S/C14H18N2/c1-3-15-9-5-13(6-10-15)14-7-11-16(4-2)12-8-14/h5-12H,3-4H2,1-2H3/q+2
InChIKey: QTQLUUDYDWDXNA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[n+]1ccc(cc1)c2cc[n+](CC)cc2
OpenEye OEToolkits 2.0.7CC[n+]1ccc(cc1)c2cc[n+](cc2)CC
Name:1-ethyl-4-(1-ethylpyridin-1-ium-4-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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