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- ChemComp-AO7: 4-oxo-4H-1-benzopyran-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: AO7
NameName: 4-oxo-4H-1-benzopyran-2-carboxylic acid
Synonyms: 9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)

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Chemical information

Composition
Formula: C10H6O4 / Number of atoms: 20 / Formula weight: 190.152 / Formal charge: 0
Others

5who

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AO7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WHO
History
Create componentJul 20, 2017
Initial releaseSep 19, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 12.01C(=O)(O)C2=CC(c1ccccc1O2)=O
CACTVS 3.385OC(=O)C1=CC(=O)c2ccccc2O1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)C=C(O2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1=CC(=O)c2ccccc2O1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)C=C(O2)C(=O)O

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InChI

InChI 1.03InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)

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InChIKey

InChI 1.03RVMGXWBCQGAWBR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-oxo-4H-1-benzopyran-2-carboxylic acid
OpenEye OEToolkits 2.0.64-oxidanylidenechromene-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5who:
Kelch domain of human Keap1 bound to small molecule inhibitor fragment: 4-oxo-4H-1-benzopyran-2-carboxylic acid

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