BioLiP

PDB

BioLiP

PDB CCD ID:

LPZ

Number of entries in BioLiP:

Chemical formula:

C14 H21 N2 O2

InChI:

InChI=1S/C14H20N2O2/c1-12-3-5-13(6-4-12)18-11-14(17)16-9-7-15(2)8-10-16/h3-6H,7-11H2,1-2H3/p+1

InChIKey:

GIIIJZOPGUFGBF-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[NH+]1CCN(CC1)C(=O)COc2ccc(C)cc2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)OCC(=O)N2CC[NH+](CC2)C

Name:

2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone

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).