SEQ2FUN

BioLiP

PDB CCD ID: VIC
Number of entries in BioLiP: 2
Chemical formula: C24 H29 N O4
InChI: InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3
InChIKey: ZOWYFYXTIWQBEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1OCC)Cc2c3cc(c(cc3ccn2)OCC)OCC
Name:1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline
ChEMBL: CHEMBL1555736
ZINC: ZINC000000608359
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).