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- ChemComp-RHN: 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: RHN
NameName: 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
Synonyms: Rhein; Rhubarb Yellow

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Chemical information

Composition
Formula: C15H8O6 / Number of atoms: 29 / Formula weight: 284.22 / Formal charge: 0
Others

3r2a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RHN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R2A
History
Create componentMar 15, 2011
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 12.01O=C(O)c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3
CACTVS 3.370OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(=O)O)C2=O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(=O)O)C2=O

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InChI

InChI 1.03InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)

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InChIKey

InChI 1.03FCDLCPWAQCPTKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
OpenEye OEToolkits 1.7.04,5-dihydroxy-9,10-dioxo-anthracene-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-3r2a:
Crystal structure of RXRalpha ligand-binding domain complexed with corepressor SMRT2 and antagonist rhein

PDB-4ie7:
Crystal structure of the human fat mass and obesity associated protein (FTO) in complex with citrate and rhein (RHN)

PDB-4rfr:
Complex structure of AlkB/rhein

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