SEQ2FUN

BioLiP

PDB CCD ID: KHJ
Number of entries in BioLiP: 5
Chemical formula: C12 H14 N2
InChI: InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
InChIKey: INFDPOAKFNIJBF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[n+]1ccc(cc1)c2cc[n+](cc2)C
CACTVS 3.385C[n+]1ccc(cc1)c2cc[n+](C)cc2
ACDLabs 12.01C[n+]2ccc(c1cc[n+](cc1)C)cc2
Name:1,1'-dimethyl-4,4'-bipyridin-1-ium
ChEMBL: CHEMBL74469
ZINC: ZINC000003861781
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).