BioLiP

PDB

BioLiP

PDB CCD ID:

NDI

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O2

InChI:

InChI=1S/C14H20N4O2/c1-11-3-4-15-9-13(11)16-14(20)10-17-5-7-18(8-6-17)12(2)19/h3-4,9H,5-8,10H2,1-2H3,(H,16,20)

InChIKey:

YHXAYSKGSZLMHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(CN1CCN(CC1)C(C)=O)Nc1cnccc1C
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)CN2CCN(CC2)C(=O)C
CACTVS 3.385	CC(=O)N1CCN(CC1)CC(=O)Nc2cnccc2C

Name:

2-(4-acetylpiperazin-1-yl)-N-(4-methylpyridin-3-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).