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- ChemComp-RUT: RUTIN -

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Basic information

EntryDatabase: PDB chemical components / ID: RUT
NameName: rutin
Synonyms: 2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-4-OXO-4H-CHROMEN-3-YL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE

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Chemical information

Composition
Formula: C27H30O16 / Number of atoms: 73 / Formula weight: 610.517 / Formal charge: 0
Others

1ry8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RUT / Model coordinates PDB-ID: 1RY8
History
Create componentJan 6, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / DailyMed / DrugBank / HMDB / KEGG_Ligand / LipidMaps / 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 10.04O=C3C(OC1OC(C(O)C(O)C1O)COC2OC(C)C(O)C(O)C2O)=C(Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5
CACTVS 3.341C[CH]1O[CH](OC[CH]2O[CH](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(Oc4cc(cc(c4C3=O)O)O)c5ccc(c(c5)O)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(Oc4cc(cc(c4C3=O)O)O)c5ccc(c(c5)O)O)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1

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InChIKey

InChI 1.03IKGXIBQEEMLURG-NVPNHPEKSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.02-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chromen-4-one

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PDB entries

Showing all 2 items

PDB-1ry8:
Prostaglandin F synthase complexed with NADPH and rutin

PDB-8c3q:
Crystal structure of DYRK1A in complex with rutin

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