BioLiP

PDB

BioLiP

PDB CCD ID:

A1IYS

Number of entries in BioLiP:

Chemical formula:

C9 H18 N4 O4

InChI:

InChI=1S/C9H18N4O4/c10-3-4-17-12-9(15)8-2-1-7(11-16)5-13(8)6-14/h6-8,11,16H,1-5,10H2,(H,12,15)/t7-,8+/m1/s1

InChIKey:

SGDIINYEFNSHTO-SFYZADRCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCCONC(=O)[CH]1CC[CH](CN1C=O)NO
OpenEye OEToolkits 2.0.7	C1CC(N(CC1NO)C=O)C(=O)NOCCN
OpenEye OEToolkits 2.0.7	C1C[C@H](N(C[C@@H]1NO)C=O)C(=O)NOCCN
CACTVS 3.385	NCCONC(=O)[C@@H]1CC[C@H](CN1C=O)NO

Name:

(2S,5R)-N-(2-azanylethoxy)-1-methanoyl-5-(oxidanylamino)piperidine-2-carboxamide;
nacubactam, reacted form

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).