BioLiP

PDB

BioLiP

PDB CCD ID:

4XE

Number of entries in BioLiP:

Chemical formula:

C11 H22 N3 O

InChI:

InChI=1S/C11H21N3O/c15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13/h12H,1-10H2/p+1

InChIKey:

PCHXUJGLAFXWIW-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C1CCN(CC1)C(=O)CN2CC[NH2+]CC2
ACDLabs 12.01	C(=O)(CN1CC[NH2+]CC1)N2CCCCC2
CACTVS 3.385	O=C(CN1CC[NH2+]CC1)N2CCCCC2

Name:

4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium

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).