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- ChemComp-QCT: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deo... -

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Basic information

EntryDatabase: PDB chemical components / ID: QCT
NameName: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
Synonyms: quercitrin

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Chemical information

Composition
Formula: C21H20O11 / Number of atoms: 52 / Formula weight: 448.377 / Formal charge: 0
Others

4gue

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QCT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GUE
History
Create componentAug 31, 2012
Initial releaseJan 25, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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)c(O)c4
CACTVS 3.370C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)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)c(O)c4)[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(c(c4)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1

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InChIKey

InChI 1.03OXGUCUVFOIWWQJ-HQBVPOQASA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
OpenEye OEToolkits 1.7.62-[3,4-bis(oxidanyl)phenyl]-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 6 items

PDB-4gue:
Structure of N-terminal kinase domain of RSK2 with flavonoid glycoside quercitrin

PDB-5a4w:
AtGSTF2 from Arabidopsis thaliana in complex with quercetrin

PDB-8dse:
Human NAMPT in complex with substrate NAM and activator quercitrin

PDB-8dsh:
Human NAMPT in complex with quercitrin and AMPcP

PDB-8eq5:
Crystal structure of the N-terminal kinase domain of RSK2 in complex with SPRED2 (131-160)

PDB-8r58:
The RSK 2 N-terminal kinase domain in complex with BMF (1-19)

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