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- ChemComp-1Q1: 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Q1
NameName: 1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one

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Chemical information

Composition
Formula: C12H12FNO3 / Number of atoms: 29 / Formula weight: 237.227 / Formal charge: 0
Others

4k9g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Q1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K9G
History
Create componentApr 23, 2013
Initial releaseSep 24, 2014
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01Fc1c(O)ccc(c1)C2=NOC(C2)CC(=O)C
CACTVS 3.370CC(=O)C[CH]1CC(=NO1)c2ccc(O)c(F)c2
OpenEye OEToolkits 1.7.6CC(=O)CC1CC(=NO1)c2ccc(c(c2)F)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)C[C@@H]1CC(=NO1)c2ccc(O)c(F)c2
OpenEye OEToolkits 1.7.6CC(=O)C[C@@H]1CC(=NO1)c2ccc(c(c2)F)O

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InChI

InChI 1.03InChI=1S/C12H12FNO3/c1-7(15)4-9-6-11(14-17-9)8-2-3-12(16)10(13)5-8/h2-3,5,9,16H,4,6H2,1H3/t9-/m1/s1

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InChIKey

InChI 1.03LDIXQWIEGSUIMD-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one
OpenEye OEToolkits 1.7.61-[(5S)-3-(3-fluoranyl-4-oxidanyl-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-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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