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- ChemComp-OA0: (10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OA0
NameName: (10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione

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Chemical information

Composition
Formula: C12H8O6S / Number of atoms: 27 / Formula weight: 280.253 / Formal charge: 0
Others

5sn4
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: OA0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SN4
History
Create componentApr 27, 2022
Initial releaseApr 12, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01Oc1ccc2c3cc(O)c(O)cc3S(=O)(=O)Oc2c1
CACTVS 3.385Oc1ccc2c(O[S](=O)(=O)c3cc(O)c(O)cc23)c1
OpenEye OEToolkits 2.0.7c1cc-2c(cc1O)OS(=O)(=O)c3c2cc(c(c3)O)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc2c(O[S](=O)(=O)c3cc(O)c(O)cc23)c1
OpenEye OEToolkits 2.0.7c1cc-2c(cc1O)OS(=O)(=O)c3c2cc(c(c3)O)O

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InChI

InChI 1.03InChI=1S/C12H8O6S/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)19(16,17)18-11(7)3-6/h1-5,13-15H

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InChIKey

InChI 1.03XTOJDXLKTMASKC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione
OpenEye OEToolkits 2.0.76,6-bis(oxidanylidene)benzo[c][2,1]benzoxathiine-3,8,9-triol

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PDB entries

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PDB-7frw:
Structure of liver pyruvate kinase in complex with allosteric modulator 4

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