SEQ2FUN

BioLiP

PDB CCD ID: 5QB
Number of entries in BioLiP: 1
Chemical formula: C11 H15 N O3
InChI: InChI=1S/C11H15NO3/c1-8(13)12-7-9-10(14-2)5-4-6-11(9)15-3/h4-6H,7H2,1-3H3,(H,12,13)
InChIKey: KOFRPILEEFGDBE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(OC)c1CNC(C)=O
OpenEye OEToolkits 2.0.4CC(=O)NCc1c(cccc1OC)OC
Name:~{N}-[(2,6-dimethoxyphenyl)methyl]ethanamide
ChEMBL: CHEMBL4540629
ZINC: ZINC000060283865

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).