SEQ2FUN

BioLiP

PDB CCD ID: 8RP
Number of entries in BioLiP: 2
Chemical formula: C13 H17 N O3
InChI: InChI=1S/C13H17NO3/c1-9(15)14-5-4-10-6-12(16-2)13(17-3)7-11(10)8-14/h6-7H,4-5,8H2,1-3H3
InChIKey: OZIRLMGKOFMCJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2(C(C)=O)CCc1cc(c(cc1C2)OC)OC
CACTVS 3.385COc1cc2CCN(Cc2cc1OC)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2cc(c(cc2C1)OC)OC
Name:1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one
ZINC: ZINC000004085022
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).