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- ChemComp-HZI: Mangiferin -

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Basic information

EntryDatabase: PDB chemical components / ID: HZI
NameName: Mangiferin
Synonyms: 2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one

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Chemical information

Composition
Formula: C19H18O11 / Number of atoms: 48 / Formula weight: 422.34 / Formal charge: 0
Others

7qva

BGC

Type: non-polymer / PDB classification: HETAIN / Three letter code: HZI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QVA / Parent comp.: BGC
History
Create componentFeb 10, 2022
Modify descriptorAug 22, 2022
Initial releaseAug 16, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / 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

CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O
OpenEye OEToolkits 2.0.7c1c2c(cc(c1O)O)Oc3cc(c(c(c3C2=O)O)C4C(C(C(C(O4)CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O
OpenEye OEToolkits 2.0.7c1c2c(cc(c1O)O)Oc3cc(c(c(c3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

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InChI

InChI 1.06InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1

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InChIKey

InChI 1.06AEDDIBAIWPIIBD-ZJKJAXBQSA-N

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PDB entries

Showing all 1 items

PDB-7qva:
Crystal structure of a bacterial pyranose 2-oxidase in complex with mangiferin

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