BioLiP

PDB

BioLiP

PDB CCD ID:

6IU

Number of entries in BioLiP:

Chemical formula:

C6 H11 N3 O4

InChI:

InChI=1S/C6H11N3O4/c1-5(10)7-2-3-8-6(11)4-9(12)13/h2-4H2,1H3,(H,7,10)(H,8,11)

InChIKey:

XUBGUOZSRHKRMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NCCNC(=O)C[N+](=O)[O-]
CACTVS 3.385	CC(=O)NCCNC(=O)C[N+]([O-])=O

Name:

N-(2-acetamidoethyl)-2-nitro-ethanamide

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).