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- ChemComp-TXQ: 1,2,5,8-tetrahydroxyanthracene-9,10-dione -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TXQ
NameName: 1,2,5,8-tetrahydroxyanthracene-9,10-dione / Synonyms: 1,2,5,8-tetrahydroxy-anthraquinone
Commentinhibitor*YM

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Chemical information

Composition
Formula: C14H8O6 / Number of atoms: 28 / Formula weight: 272.21 / Formal charge: 0
Others

3fl5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TXQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FL5
History
Create componentDec 22, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / Nikkaji / 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 10.04O=C2c1ccc(O)c(O)c1C(=O)c3c2c(O)ccc3O
CACTVS 3.341Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O
OpenEye OEToolkits 1.5.0c1cc(c(c2c1C(=O)c3c(ccc(c3C2=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O
OpenEye OEToolkits 1.5.0c1cc(c(c2c1C(=O)c3c(ccc(c3C2=O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H

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InChIKey

InChI 1.03VBHKTXLEJZIDJF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041,2,5,8-tetrahydroxyanthracene-9,10-dione
OpenEye OEToolkits 1.5.01,2,5,8-tetrahydroxyanthracene-9,10-dione

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PDB entries

Showing all 3 items

PDB-3fl5:
Protein kinase CK2 in complex with the inhibitor Quinalizarin

PDB-3q9y:
Crystal structure of human CK2 alpha in complex with Quinalizarin at pH 8.5

PDB-3q9z:
Crystal structure of human CK2 alpha in complex with Quinalizarin at pH 6.5

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