BioLiP

PDB

BioLiP

PDB CCD ID:

4YD

Number of entries in BioLiP:

Chemical formula:

C11 H22 N3 O

InChI:

InChI=1S/C11H21N3O/c1-10-8-13(7-4-12-10)9-11(15)14-5-2-3-6-14/h10,12H,2-9H2,1H3/p+1/t10-/m1/s1

InChIKey:

FZALEHHAYIXXFT-SNVBAGLBSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(CC[NH2+]1)CC(=O)N2CCCC2
CACTVS 3.385 OpenEye OEToolkits 1.9.2	C[C@@H]1CN(CC[NH2+]1)CC(=O)N2CCCC2
ACDLabs 12.01	CC1[NH2+]CCN(C1)CC(=O)N2CCCC2
OpenEye OEToolkits 1.9.2	CC1CN(CC[NH2+]1)CC(=O)N2CCCC2

Name:

(2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-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).