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- ChemComp-F6Y: 3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARB... -

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Basic information

EntryDatabase: PDB chemical components / ID: F6Y
NameName: 3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid

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Chemical information

Composition
Formula: C21H12O7 / Number of atoms: 40 / Formula weight: 376.316 / Formal charge: 0
Others

2xn6

Type: non-polymer / PDB classification: HETAIN / Three letter code: F6Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XN6
History
Create componentJul 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / 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=C(O)c5cc1c(C(=O)OC13c4ccc(O)cc4Oc2cc(O)ccc23)cc5
CACTVS 3.352OC(=O)c1ccc2C(=O)O[C]3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
OpenEye OEToolkits 1.6.1c1cc2c(cc1C(=O)O)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O

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SMILES CANONICAL

CACTVS 3.352OC(=O)c1ccc2C(=O)O[C@]3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
OpenEye OEToolkits 1.6.1c1cc2c(cc1C(=O)O)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O

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InChI

InChI 1.03InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)

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InChIKey

InChI 1.03BZTDTCNHAFUJOG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid
OpenEye OEToolkits 1.6.13',6'-dihydroxy-1-oxo-spiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-2xn6:
Crystal structure of thyroxine-binding globulin complexed with thyroxine-fluoresein

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