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- ChemComp-SL0: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SL0
NameName: 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside
Synonyms: SL 0101-1

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Chemical information

Composition
Formula: C25H24O12 / Number of atoms: 61 / Formula weight: 516.451 / Formal charge: 0
Others

3ubd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SL0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UBD
History
Create componentNov 16, 2011
Initial releaseAug 31, 2012
Modify synonymsMar 1, 2021
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(OC(=O)C)C(OC(=O)C)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](OC(C)=O)[CH]1OC(C)=O
OpenEye OEToolkits 1.7.2CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(cc4)O)O)OC(=O)C)OC(=O)C

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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](OC(C)=O)[C@H]1OC(C)=O
OpenEye OEToolkits 1.7.2CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(cc4)O)O)OC(=O)C)OC(=O)C

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InChI

InChI 1.03InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24-,25-/m0/s1

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InChIKey

InChI 1.03SXOZSDJHGMAEGZ-IGKKHSBFSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 3,4-di-O-acetyl-6-deoxy-alpha-L-mannopyranoside
OpenEye OEToolkits 1.7.2[4-acetyloxy-6-[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-2-methyl-5-oxidanyl-oxan-3-yl] ethanoate

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PDB entries

Showing all 1 items

PDB-3ubd:
Structure of N-terminal domain of RSK2 kinase in complex with flavonoid glycoside SL0101

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