SEQ2FUN

BioLiP

PDB CCD ID: EWV
Number of entries in BioLiP: 0
Chemical formula: C20 H18 N O4
InChI: InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
InChIKey: FPJQGFLUORYYPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5
CACTVS 3.385COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC
ACDLabs 12.01c2c5ccc1OCOc1c5c[n+]3CCc4c(c23)cc(c(c4)OC)OC
Name:Epiberberine;
8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium
ChEMBL: CHEMBL1197637
ZINC: ZINC000006017816
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).