BioLiP

PDB

BioLiP

PDB CCD ID:

QEX

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O

InChI:

InChI=1S/C18H16N2O/c1-13-5-4-6-14(9-13)10-18(21)20-17-12-19-11-15-7-2-3-8-16(15)17/h2-9,11-12H,10H2,1H3,(H,20,21)

InChIKey:

VGTLCIFBGULFDX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)CC(=O)Nc2cncc3c2cccc3
ACDLabs 12.01	Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21

Name:

N-(isoquinolin-4-yl)-2-(3-methylphenyl)acetamide

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).