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- ChemComp-AFE: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-a... -

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Basic information

EntryDatabase: PDB chemical components / ID: AFE
NameName: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
Synonyms: afzelin; kaempherol 3-O-alpha-rhamnoside

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Chemical information

Composition
Formula: C21H20O10 / Number of atoms: 51 / Formula weight: 432.378 / Formal charge: 0
Others

4el9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AFE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EL9
History
Create componentApr 19, 2012
Initial releaseAug 31, 2012
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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

ACDLabs 12.01O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4
CACTVS 3.370C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(cc4)O)O)O)O

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InChI

InChI 1.03InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1

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InChIKey

InChI 1.03SOSLMHZOJATCCP-AEIZVZFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
OpenEye OEToolkits 1.7.62-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one

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PDB entries

Showing all 1 items

PDB-4el9:
Structure of N-terminal kinase domain of RSK2 with afzelin

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