BioLiP

PDB

BioLiP

PDB CCD ID:

JV8

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O2

InChI:

InChI=1S/C18H16N2O2/c1-13-4-2-3-5-17(13)22-12-18(21)20-16-7-6-15-11-19-9-8-14(15)10-16/h2-11H,12H2,1H3,(H,20,21)

InChIKey:

PEVCERQGPZRIFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	Cc1ccccc1OCC(=O)Nc2ccc3cnccc3c2

Name:

~{N}-isoquinolin-6-yl-2-(2-methylphenoxy)ethanamide

ChEMBL:

CHEMBL4441123

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).