BioLiP

PDB

BioLiP

PDB CCD ID:

A1CBJ

Number of entries in BioLiP:

Chemical formula:

C13 H21 N3

InChI:

InChI=1S/C13H21N3/c1-12(2)16-9-7-15(8-10-16)11-13-5-3-4-6-14-13/h3-6,12H,7-11H2,1-2H3

InChIKey:

LLHCLZMIMOEPFZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CC(C)N1CCN(CC1)Cc2ccccn2
ACDLabs 14.52	CC(C)N1CCN(Cc2ccccn2)CC1

Name:

1-(propan-2-yl)-4-[(pyridin-2-yl)methyl]piperazine

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).