BioLiP

PDB

BioLiP

PDB CCD ID:

NZK

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O2

InChI:

InChI=1S/C17H20N4O2/c1-13(22)21-8-6-20(7-9-21)12-17(23)19-16-11-18-10-14-4-2-3-5-15(14)16/h2-5,10-11H,6-9,12H2,1H3,(H,19,23)

InChIKey:

SIFMSWJDYLFFPS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(CN1CCN(CC1)C(C)=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)CC(=O)Nc2cncc3c2cccc3
CACTVS 3.385	CC(=O)N1CCN(CC1)CC(=O)Nc2cncc3ccccc23

Name:

2-(4-acetylpiperazin-1-yl)-N-(isoquinolin-4-yl)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).