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- ChemComp-KEE: (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: KEE
NameName: (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

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Chemical information

Composition
Formula: C19H16N2O3 / Number of atoms: 40 / Formula weight: 320.342 / Formal charge: 0
Others

4cby

Type: non-polymer / PDB classification: HETAIN / Three letter code: KEE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CBY
History
Create componentOct 17, 2013
Initial releaseDec 11, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ocnc2)cc3
CACTVS 3.385ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ocnc3)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4cnco4

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SMILES CANONICAL

CACTVS 3.385ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ocnc3)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4cnco4

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InChI

InChI 1.03InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1

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InChIKey

InChI 1.03PYWCXCBMYMFPTR-KZNAEPCWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,3R)-N-hydroxy-2-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylcyclopropanecarboxamide
OpenEye OEToolkits 1.9.2(1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

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PDB entries

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PDB-4cby:
Design, synthesis, and biological evaluation of potent and selective Class IIa HDAC inhibitors as a potential therapy for Huntington's disease

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