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- ChemComp-KXN: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol -

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Basic information

EntryDatabase: PDB chemical components / ID: KXN
NameName: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

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Chemical information

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

3du9
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KXN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DU9
History
Create componentJul 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O
CACTVS 3.341O[CH]1Cc2c(O)cc(O)cc2O[CH]1c3ccc(O)c(O)c3
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2C(Cc3c(cc(cc3O2)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3
OpenEye OEToolkits 1.5.0c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O

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InChI

InChI 1.03InChI=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+/m0/s1

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InChIKey

InChI 1.03PFTAWBLQPZVEMU-DZGCQCFKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
OpenEye OEToolkits 1.5.0(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol

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