BioLiP

PDB

BioLiP

PDB CCD ID:

OIX

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O3

InChI:

InChI=1S/C19H18N2O3/c1-23-17-8-4-5-9-18(17)24-11-10-21-19(22)16-13-20-12-14-6-2-3-7-15(14)16/h2-9,12-13H,10-11H2,1H3,(H,21,22)

InChIKey:

SWRAJWUUCVFLBR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1ccccc1OCCNC(=O)c1cncc2ccccc21
OpenEye OEToolkits 2.0.7	COc1ccccc1OCCNC(=O)c2cncc3c2cccc3
CACTVS 3.385	COc1ccccc1OCCNC(=O)c2cncc3ccccc23

Name:

N-[2-(2-methoxyphenoxy)ethyl]isoquinoline-4-carboxamide

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).