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- ChemComp-HNA: 1,8-DI-HYDROXY-4-NITRO-ANTHRAQUINONE -

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Basic information

EntryDatabase: PDB chemical components / ID: HNA
NameName: 1,8-di-hydroxy-4-nitro-anthraquinone

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Chemical information

Composition
Formula: C14H7NO6 / Number of atoms: 28 / Formula weight: 285.208 / Formal charge: 0
Others

1m2p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HNA / Model coordinates PDB-ID: 1M2P
History
Create componentJul 12, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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

ACDLabs 10.04[O-][N+](=O)c3ccc(O)c2C(=O)c1c(cccc1O)C(=O)c23
CACTVS 3.341Oc1cccc2C(=O)c3c(ccc(O)c3C(=O)c12)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)O)C(=O)c3c(ccc(c3C2=O)[N+](=O)[O-])O

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SMILES CANONICAL

CACTVS 3.341Oc1cccc2C(=O)c3c(ccc(O)c3C(=O)c12)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)O)C(=O)c3c(ccc(c3C2=O)[N+](=O)[O-])O

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InChI

InChI 1.03InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H

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InChIKey

InChI 1.03RIYCICFDXLNQPV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044,5-dihydroxy-1-nitroanthracene-9,10-dione
OpenEye OEToolkits 1.5.04,5-dihydroxy-1-nitro-anthracene-9,10-dione

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PDB entries

Showing all 1 items

PDB-1m2p:
Crystal structure of 1,8-di-hydroxy-4-nitro-anthraquinone/CK2 kinase complex

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