BioLiP

PDB

BioLiP

PDB CCD ID:

U6Z

Number of entries in BioLiP:

Chemical formula:

C8 H6 N4 O5

InChI:

InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+

InChIKey:

NXFQHRVNIOXGAQ-YCRREMRBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CN(N=Cc2oc(cc2)[N](=O)=O)C(=O)N1
OpenEye OEToolkits 2.0.7	c1cc(oc1C=NN2CC(=O)NC2=O)N(=O)=O
OpenEye OEToolkits 2.0.7	c1cc(oc1/C=N/N2CC(=O)NC2=O)N(=O)=O
CACTVS 3.385	O=C1CN(/N=C/c2oc(cc2)[N](=O)=O)C(=O)N1

Name:

1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;
Nitrofurantoin

ChEMBL:

CHEMBL572

DrugBank:

DB00698

ZINC:

ZINC000003875368

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).