SEQ2FUN

BioLiP

PDB CCD ID: 4WP
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N O2
InChI: InChI=1S/C13H17NO2/c1-16-13(15)7-9-14-8-6-11-4-2-3-5-12(11)10-14/h2-5H,6-10H2,1H3
InChIKey: LGCHTHNCFDGWBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1N(Cc2c(C1)cccc2)CCC(=O)OC
CACTVS 3.385
OpenEye OEToolkits 1.9.2		COC(=O)CCN1CCc2ccccc2C1
Name:methyl 3-(3,4-dihydroisoquinolin-2(1H)-yl)propanoate
ZINC: ZINC000020303496
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).