SEQ2FUN

BioLiP

PDB CCD ID: MIZ
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N3
InChI: InChI=1S/C13H18N3/c1-10-6-11(2)16(12(3)7-10)5-4-13-8-14-9-15-13/h6-9H,4-5H2,1-3H3,(H,14,15)/q+1
InChIKey: OTRDYFGWTSDQPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc([n+](c(c1)C)CCc2c[nH]cn2)C
CACTVS 3.341Cc1cc(C)[n+](CCc2c[nH]cn2)c(C)c1
ACDLabs 10.04n1c(cnc1)CC[n+]2c(cc(cc2C)C)C
Name:1-[2-(1H-imidazol-4-yl)ethyl]-2,4,6-trimethylpyridinium
ChEMBL: CHEMBL1234341
ZINC: ZINC000006187776
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).