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- ChemComp-6JP: (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 6JP
NameName: (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one

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Chemical information

Composition
Formula: C16H14O6 / Number of atoms: 36 / Formula weight: 302.279 / Formal charge: 0
Others

5jdc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6JP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JDC
History
Create componentApr 18, 2016
Initial releaseAug 17, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01C1C(Oc2c(C1=O)c(cc(O)c2)O)c3ccc(c(c3)O)OC
CACTVS 3.385COc1ccc(cc1O)[CH]2CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 2.0.4COc1ccc(cc1O)C2CC(=O)c3c(cc(cc3O2)O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
OpenEye OEToolkits 2.0.4COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O

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InChI

InChI 1.03InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

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InChIKey

InChI 1.03AIONOLUJZLIMTK-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
OpenEye OEToolkits 2.0.4(2~{S})-2-(4-methoxy-3-oxidanyl-phenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

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PDB entries

Showing all 3 items

PDB-5jdc:
Trypanosoma brucei PTR1 in complex with inhibitor NP-13 (Hesperetin)

PDB-7pou:
Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with hesperetin.

PDB-9iib:
Crystal structure of NodD-EBD (Effector Binding Domain) in complex with hesperetin from Rhizobium leguminosarum bv. vicae 3841

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