SEQ2FUN

BioLiP

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