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- ChemComp-8NX: 8-nitro-3,7-dihydro-1H-purine-2,6-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 8NX
NameName: 8-nitro-3,7-dihydro-1H-purine-2,6-dione / Synonyms: 8-nitro xanthine

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Chemical information

Composition
Formula: C5H3N5O4 / Number of atoms: 17 / Formula weight: 197.108 / Formal charge: 0
Others

3ld4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8NX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LD4
History
Create componentFeb 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Brenda / PubChem / PubChem_TPharma / SureChEMBL / 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 3.352[O-][N+](=O)c1[nH]c2C(=O)NC(=O)Nc2n1
OpenEye OEToolkits 1.7.0c12c(nc([nH]1)[N+](=O)[O-])NC(=O)NC2=O

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SMILES CANONICAL

CACTVS 3.352[O-][N+](=O)c1[nH]c2C(=O)NC(=O)Nc2n1
OpenEye OEToolkits 1.7.0c12c(nc([nH]1)[N+](=O)[O-])NC(=O)NC2=O

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InChI

InChI 1.03InChI=1S/C5H3N5O4/c11-3-1-2(8-5(12)9-3)7-4(6-1)10(13)14/h(H3,6,7,8,9,11,12)

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InChIKey

InChI 1.03LXDVSSPKQAHSGS-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3ld4:
Urate oxidase complexed with 8-nitro xanthine

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