BioLiP

PDB

BioLiP

PDB CCD ID:

YOZ

Number of entries in BioLiP:

Chemical formula:

C12 H22 N4 O3

InChI:

InChI=1S/C12H22N4O3/c13-12(19)4-1-10(16(7-12)8-17)11(18)15-9-2-5-14-6-3-9/h8-10,14,19H,1-7,13H2,(H,15,18)/t10-,12+/m0/s1

InChIKey:

SWVCDWJYHKCKJJ-CMPLNLGQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1CC(CN(C1C(=O)NC2CCNCC2)C=O)(N)O
CACTVS 3.385	N[C]1(O)CC[CH](N(C1)C=O)C(=O)NC2CCNCC2
OpenEye OEToolkits 2.0.7	C1C[C@@](CN([C@@H]1C(=O)NC2CCNCC2)C=O)(N)O
CACTVS 3.385	N[C@@]1(O)CC[C@H](N(C1)C=O)C(=O)NC2CCNCC2
ACDLabs 12.01	OC1(N)CCC(C(=O)NC2CCNCC2)N(C=O)C1

Name:

(2S,5R)-5-amino-1-formyl-5-hydroxy-N-(piperidin-4-yl)piperidine-2-carboxamide;
Relebactam, the acylated, desulfated, imine-hydrolysis intermediate

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).