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- ChemComp-JUG: 5-hydroxynaphthalene-1,4-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: JUG
NameName: 5-hydroxynaphthalene-1,4-dione / Synonyms: Juglone

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Chemical information

Composition
Formula: C10H6O3 / Number of atoms: 19 / Formula weight: 174.153 / Formal charge: 0
Others

3b7j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JUG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B7J
History
Create componentNov 1, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04O=C2c1c(c(O)ccc1)C(=O)C=C2
CACTVS 3.341Oc1cccc2C(=O)C=CC(=O)c12
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)O)C(=O)C=CC2=O

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SMILES CANONICAL

CACTVS 3.341Oc1cccc2C(=O)C=CC(=O)c12
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)O)C(=O)C=CC2=O

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InChI

InChI 1.03InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

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InChIKey

InChI 1.03KQPYUDDGWXQXHS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-hydroxynaphthalene-1,4-dione
OpenEye OEToolkits 1.5.05-hydroxynaphthalene-1,4-dione

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PDB entries

Showing all 6 items

PDB-3b7j:
Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) from Helicobacter pylori complexed with juglone

PDB-6bv5:
Structure of proteinaceous RNase P 1 (PRORP1) from A. thaliana after 45-minute soak with juglone

PDB-6bv6:
Structure of proteinaceous RNase P 1 (PRORP1) from A. thaliana after 3-hour soak with juglone

PDB-6bv8:
Structure of proteinaceous RNase P 1 (PRORP1) from A. thaliana complexed with Mn after 3-hour soak with juglone

PDB-6bv9:
Structure of proteinaceous RNase P 1 (PRORP1) from A. thaliana after overnight soak with juglone

PDB-6m0p:
Hydroxylamine oxidoreductase in complex with juglone

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