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- ChemComp-U6Z: 1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: U6Z
NameName: 1-[(~{E})-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
Synonyms: Nitrofurantoin
Commentmedication, antibiotic*YM

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Chemical information

Composition
Formula: C8H6N4O5 / Number of atoms: 23 / Formula weight: 238.157 / Formal charge: 0
Others

7nb9

Type: non-polymer / PDB classification: HETAIN / Three letter code: U6Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NB9
History
Create componentJan 25, 2021
Initial releaseJul 21, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DailyMed / DrugBank / KEGG_Ligand / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=C1CN(N=Cc2oc(cc2)[N](=O)=O)C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(oc1C=NN2CC(=O)NC2=O)N(=O)=O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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+

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InChIKey

InChI 1.03NXFQHRVNIOXGAQ-YCRREMRBSA-N

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PDB entries

Showing all 1 items

PDB-7nb9:
E. coli NfsA with nitrofurantoin

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