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- ChemComp-SAK: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chrom... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SAK
NameName: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one
Synonyms: sakuranetin

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Chemical information

Composition
Formula: C16H14O5 / Number of atoms: 35 / Formula weight: 286.279 / Formal charge: 0
Others

3d04

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SAK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D04
History
Create componentMay 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / 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 10.04O=C2c3c(OC(c1ccc(O)cc1)C2)cc(OC)cc3O
CACTVS 3.341COc1cc(O)c2C(=O)C[CH](Oc2c1)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0COc1cc(c2c(c1)OC(CC2=O)c3ccc(cc3)O)O

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SMILES CANONICAL

CACTVS 3.341COc1cc(O)c2C(=O)C[C@H](Oc2c1)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0COc1cc(c2c(c1)O[C@@H](CC2=O)c3ccc(cc3)O)O

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InChI

InChI 1.03InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

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InChIKey

InChI 1.03DJOJDHGQRNZXQQ-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-4H-chromen-4-one
OpenEye OEToolkits 1.5.0(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one

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PDB entries

Showing all 1 items

PDB-3d04:
Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with sakuranetin

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