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- ChemComp-XV5: (2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one -

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Basic information

EntryDatabase: PDB chemical components / ID: XV5
NameName: (2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one

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Chemical information

Composition
Formula: C15H10O5 / Number of atoms: 30 / Formula weight: 270.237 / Formal charge: 0
Others

8fg8

Type: non-polymer / PDB classification: HETAIN / Three letter code: XV5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8FG8
History
Create componentDec 13, 2022
Other modificationDec 14, 2022
Initial releaseJun 14, 2023
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 12.01Oc1cc(/C=C2\Oc3ccccc3C2=O)c(O)cc1O
CACTVS 3.385Oc1cc(O)c(cc1O)C=C2Oc3ccccc3C2=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)C(=Cc3cc(c(cc3O)O)O)O2

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SMILES CANONICAL

CACTVS 3.385Oc1cc(O)c(cc1O)/C=C/2Oc3ccccc3C/2=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)C(=Cc3cc(c(cc3O)O)O)O2

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InChI

InChI 1.06InChI=1S/C15H10O5/c16-10-7-12(18)11(17)5-8(10)6-14-15(19)9-3-1-2-4-13(9)20-14/h1-7,16-18H

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InChIKey

InChI 1.06VVYKSKJYFAOSBP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-2-[(2,4,5-trihydroxyphenyl)methylidene]-1-benzofuran-3(2H)-one
OpenEye OEToolkits 2.0.72-[[2,4,5-tris(oxidanyl)phenyl]methylidene]-1-benzofuran-3-one

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PDB entries

Showing all 1 items

PDB-8fg8:
Catalytic domain of GtfB in complex with inhibitor 2-[(2,4,5-Trihydroxyphenyl)methylidene]-1-benzofuran-3-one

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