SEQ2FUN

BioLiP

PDB CCD ID: A1AYQ
Number of entries in BioLiP: 1
Chemical formula: C8 H8 Cl N3
InChI: InChI=1S/C8H8ClN3/c1-2-7-10-11-8-5-3-4-6(9)12(7)8/h3-5H,2H2,1H3
InChIKey: RGZGODCNISGVLM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nnc2cccc(Cl)n12
ACDLabs 12.01Clc1cccc2nnc(CC)n12
OpenEye OEToolkits 2.0.7CCc1nnc2n1c(ccc2)Cl
Name:(4R)-5-chloro-3-ethyl[1,2,4]triazolo[4,3-a]pyridine
ChEMBL: CHEMBL1559732
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).