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- ChemComp-6QU: [4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6QU
NameName: [4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone

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Chemical information

Composition
Formula: C18H11F2NO4 / Number of atoms: 36 / Formula weight: 343.281 / Formal charge: 0
Others

5l7w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L7W
History
Create componentJun 6, 2016
Initial releaseDec 21, 2016
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

CACTVS 3.385Oc1cccc(c1F)c2cccc(n2)C(=O)c3ccc(F)c(O)c3O
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c3O)O)F

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SMILES CANONICAL

CACTVS 3.385Oc1cccc(c1F)c2cccc(n2)C(=O)c3ccc(F)c(O)c3O
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)O)F)c2cccc(n2)C(=O)c3ccc(c(c3O)O)F

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InChI

InChI 1.03InChI=1S/C18H11F2NO4/c19-11-8-7-10(17(24)18(11)25)16(23)13-5-2-4-12(21-13)9-3-1-6-14(22)15(9)20/h1-8,22,24-25H

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InChIKey

InChI 1.03ACRZIJAMHSRKJJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[4-fluoranyl-2,3-bis(oxidanyl)phenyl]-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone

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PDB entries

Showing all 1 items

PDB-5l7w:
17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor.

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