SEQ2FUN

BioLiP

PDB CCD ID: A1EN4
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N3 O3
InChI: InChI=1S/C18H19N3O3/c1-12-9-19-11-21(12)10-13-4-6-16(18(22)20-13)15-7-5-14(23-2)8-17(15)24-3/h4-9,11H,10H2,1-3H3,(H,20,22)
InChIKey: ZECHXPHSMKLWSM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(c(OC)c1)C2=CC=C(Cn3cncc3C)NC2=O
OpenEye OEToolkits 2.0.7Cc1cncn1CC2=CC=C(C(=O)N2)c3ccc(cc3OC)OC
Name:3-(2,4-dimethoxyphenyl)-6-[(5-methylimidazol-1-yl)methyl]-1H-pyridin-2-one
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).