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- ChemComp-XEG: (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chro... -

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Basic information

EntryDatabase: PDB chemical components / ID: XEG
NameName: (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

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Chemical information

Composition
Formula: C22H18O10 / Number of atoms: 50 / Formula weight: 442.372 / Formal charge: 0
Others

3qmu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XEG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QMU
History
Create componentFeb 8, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / DrugBank / 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 12.01O=C(OC2Cc3c(OC2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
CACTVS 3.370Oc1cc(O)c2C[CH](OC(=O)c3cc(O)c(O)c(O)c3)[CH](Oc2c1)c4ccc(O)c(O)c4
OpenEye OEToolkits 1.7.0c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370Oc1cc(O)c2C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4ccc(O)c(O)c4
OpenEye OEToolkits 1.7.0c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1

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InChIKey

InChI 1.03LSHVYAFMTMFKBA-PZJWPPBQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
OpenEye OEToolkits 1.7.0[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

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PDB entries

Showing all 2 items

PDB-6dhl:
Bovine glutamate dehydrogenase complexed with epicatechin-3-gallate (ECG)

PDB-6qcj:
Human Sirt6 in complex with ADP-ribose and the inhibitor catechin gallate

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