SEQ2FUN

BioLiP

PDB CCD ID: 4WO
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N2 O2
InChI: InChI=1S/C13H18N2O2/c1-17-13(16)6-8-15-7-5-10-3-2-4-12(14)11(10)9-15/h2-4H,5-9,14H2,1H3
InChIKey: HYEBSCFAHVBELO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1N(Cc2c(C1)cccc2N)CCC(OC)=O
OpenEye OEToolkits 1.9.2COC(=O)CCN1CCc2cccc(c2C1)N
CACTVS 3.385COC(=O)CCN1CCc2cccc(N)c2C1
Name:methyl 3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)propanoate
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).