SEQ2FUN

BioLiP

PDB CCD ID: NNX
Number of entries in BioLiP: 0
Chemical formula: C7 H10 Cl N2
InChI: InChI=1S/C7H10ClN2/c1-10-3-2-6(8)4-7(10)5-9/h2-4H,5,9H2,1H3/q+1
InChIKey: LNGYGZSEXVDQEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[n+]1ccc(Cl)cc1CN
OpenEye OEToolkits 1.7.0C[n+]1ccc(cc1CN)Cl
ACDLabs 12.01Clc1cc[n+](c(c1)CN)C
Name:2-(aminomethyl)-4-chloro-1-methylpyridinium
ZINC: ZINC000098209240
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).