BioLiP

PDB

BioLiP

PDB CCD ID:

NWE

Number of entries in BioLiP:

Chemical formula:

C24 H23 N O3

InChI:

InChI=1S/C24H23NO3/c26-24(27)14-21-5-1-2-7-23(21)28-16-17-4-3-6-19(12-17)20-9-8-18-10-11-25-15-22(18)13-20/h1-9,12-13,25H,10-11,14-16H2,(H,26,27)

InChIKey:

PKSHGMOAJDEGBL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3ccc4c(c3)CNCC4
CACTVS 3.385	OC(=O)Cc1ccccc1OCc2cccc(c2)c3ccc4CCNCc4c3

Name:

2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid

ChEMBL:

CHEMBL4637306

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).