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- ChemComp-07L: 7-hydroxy-2H-chromen-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 07L
NameName: 7-hydroxy-2H-chromen-2-one / Synonyms: 7-hydroxycoumarin

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Chemical information

Composition
Formula: C9H6O3 / Number of atoms: 18 / Formula weight: 162.142 / Formal charge: 0
Others

3u0f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 07L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U0F
History
Create componentSep 29, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01O=C2Oc1cc(O)ccc1C=C2
CACTVS 3.370Oc1ccc2C=CC(=O)Oc2c1
OpenEye OEToolkits 1.7.2c1cc2c(cc1O)OC(=O)C=C2

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SMILES CANONICAL

CACTVS 3.370Oc1ccc2C=CC(=O)Oc2c1
OpenEye OEToolkits 1.7.2c1cc2c(cc1O)OC(=O)C=C2

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InChI

InChI 1.03InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H

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InChIKey

InChI 1.03ORHBXUUXSCNDEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-hydroxy-2H-chromen-2-one
OpenEye OEToolkits 1.7.27-oxidanylchromen-2-one

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PDB entries

Showing all 5 items

PDB-3u0f:
The structure of Beta-ketoacyl synthase from Brucella melitensis bound to the fragment 7-hydroxycoumarin

PDB-5lni:
XenA - oxidized - Y183F variant in complex with 7-hydroxycoumarin

PDB-5lnj:
XenA - reduced - Y183F variant in complex with 7-hydroxycoumarin

PDB-5rt5:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000058111

PDB-8dqq:
Crystal structure of Arabidopsis thaliana COSY in complex with scopoletin

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