BioLiP

PDB

BioLiP

PDB CCD ID:

O1A

Number of entries in BioLiP:

Chemical formula:

C13 H19 N3 O

InChI:

InChI=1S/C13H19N3O/c1-11(17)14-12-3-5-13(6-4-12)16-9-7-15(2)8-10-16/h3-6H,7-10H2,1-2H3,(H,14,17)

InChIKey:

QAEVFGOUSCYAPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)Nc1ccc(cc1)N2CCN(CC2)C
ACDLabs 12.01	N1(CCN(CC1)C)c2ccc(cc2)NC(C)=O
CACTVS 3.385	CN1CCN(CC1)c2ccc(NC(C)=O)cc2

Name:

N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

ZINC:

ZINC000000515009

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).