SEQ2FUN

BioLiP

PDB CCD ID: UWD
Number of entries in BioLiP: 4
Chemical formula: C8 H10 N4
InChI: InChI=1S/C8H10N4/c1-9-6-8-11-10-7-4-2-3-5-12(7)8/h2-5,9H,6H2,1H3
InChIKey: UQXCTICEXNDHAR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1nnc2ccccn12
OpenEye OEToolkits 2.0.7CNCc1nnc2n1cccc2
ACDLabs 12.01n2c(n1ccccc1n2)CNC
Name:N-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
ZINC: ZINC000019507445
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).