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- ChemComp-1Q2: (4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Q2
NameName: (4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one

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Chemical information

Composition
Formula: C12H14FNO3 / Number of atoms: 31 / Formula weight: 239.243 / Formal charge: 0
Others

4k9g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Q2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K9G
History
Create componentApr 23, 2013
Other modificationMay 20, 2013
Initial releaseSep 24, 2014
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 12.01Fc1cc(C(=[N@H])CC(O)CC(=O)C)ccc1O
CACTVS 3.370CC(=O)C[CH](O)CC(=N)c1ccc(O)c(F)c1
OpenEye OEToolkits 1.7.6CC(=O)CC(CC(=N)c1ccc(c(c1)F)O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)C[C@H](O)CC(=N)c1ccc(O)c(F)c1
OpenEye OEToolkits 1.7.6[H]/N=C(/C[C@H](CC(=O)C)O)\c1ccc(c(c1)F)O

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InChI

InChI 1.03InChI=1S/C12H14FNO3/c1-7(15)4-9(16)6-11(14)8-2-3-12(17)10(13)5-8/h2-3,5,9,14,16-17H,4,6H2,1H3/b14-11-/t9-/m0/s1

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InChIKey

InChI 1.03DBWKEXPZAPNKOY-ZQQXWWNKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one
OpenEye OEToolkits 1.7.6(4R)-6-azanylidene-6-(3-fluoranyl-4-oxidanyl-phenyl)-4-oxidanyl-hexan-2-one

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PDB entries

Showing all 1 items

PDB-4k9g:
1.55 A Crystal Structure of Macrophage Migration Inhibitory Factor bound to ISO-66 and a related compound

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