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- ChemComp-CUE: Coumestrol -

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Basic information

EntryDatabase: PDB chemical components / ID: CUE
NameName: Coumestrol / Synonyms: 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
WikipediaWikipedia - Coumestrol: Coumestrol is a natural organic compound in the class of phytochemicals known as coumestans. Coumestrol was first identified as a compound with estrogenic properties by E...

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Chemical information

Composition
Formula: C15H8O5 / Number of atoms: 28 / Formula weight: 268.221 / Formal charge: 0
Others

4fiz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CUE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FIZ
History
Create componentSep 29, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 24, 2013
Modify nameJun 24, 2013
Modify synonymsJun 5, 2020
External linksUniChem / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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=C3Oc4cc(O)ccc4c2oc1c(ccc(O)c1)c23
CACTVS 3.385Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O

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InChI

InChI 1.03InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

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InChIKey

InChI 1.03ZZIALNLLNHEQPJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
OpenEye OEToolkits 1.7.63,9-bis(oxidanyl)-[1]benzofuro[3,2-c]chromen-6-one

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PDB entries

Showing all 4 items

PDB-3qwi:
Crystal structure of a 17beta-hydroxysteroid dehydrogenase (holo form) from fungus Cochliobolus lunatus in complex with NADPH and coumestrol

PDB-4fiz:
Crystal structure of the binary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Apo form) and coumestrol

PDB-5kr9:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with Coumestrol

PDB-6hnw:
Human protein kinase CK2 alpha in complex with coumestrol

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