SEQ2FUN

BioLiP

PDB CCD ID: MPW
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N4 O
InChI: InChI=1S/C14H14N4O/c1-19-11-6-8-15-10(9-11)4-5-13-17-12-3-2-7-16-14(12)18-13/h2-3,6-9H,4-5H2,1H3,(H,16,17,18)
InChIKey: YBOCDKFRGBOOFO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccnc(c1)CCc2[nH]c3c(n2)cccn3
CACTVS 3.370COc1ccnc(CCc2[nH]c3ncccc3n2)c1
ACDLabs 12.01n1cccc2nc(nc12)CCc3nccc(OC)c3
Name:2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine
ChEMBL: CHEMBL1738840
ZINC: ZINC000035636062
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).