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- ChemComp-M5O: (2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chrom... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: M5O
NameName: (2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol
Synonyms: (-)-catechin

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Chemical information

Composition
Formula: C15H14O6 / Number of atoms: 35 / Formula weight: 290.268 / Formal charge: 0
Others

8agq

Type: non-polymer / PDB classification: HETAIN / Three letter code: M5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AGQ
History
Create componentJul 22, 2022
Modify descriptorAug 22, 2022
Initial releaseAug 30, 2023
External linksUniChem / ChemSpider / BindingDB / ChEBI / 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

CACTVS 3.385O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c3ccc(O)c(O)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1

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InChIKey

InChI 1.06PFTAWBLQPZVEMU-HIFRSBDPSA-N

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PDB entries

Showing all 1 items

PDB-8agq:
Crystal structure of anthocyanin-related GSTF8 from Populus trichocarpa in complex with (-)-catechin and glutathione

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