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- ChemComp-EBE: (2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~... -

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Basic information

EntryDatabase: PDB chemical components / ID: EBE
NameName: (2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide

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Chemical information

Composition
Formula: C19H16FN3O2 / Number of atoms: 41 / Formula weight: 337.348 / Formal charge: 0
Others

6fyz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EBE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FYZ
History
Create componentMar 13, 2018
Initial releaseDec 5, 2018
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

CACTVS 3.385Cc1ncc(cn1)c2ccc(cc2)[CH](C(=O)NO)c3ccccc3F
OpenEye OEToolkits 2.0.6Cc1ncc(cn1)c2ccc(cc2)C(c3ccccc3F)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(cn1)c2ccc(cc2)[C@H](C(=O)NO)c3ccccc3F
OpenEye OEToolkits 2.0.6Cc1ncc(cn1)c2ccc(cc2)[C@@H](c3ccccc3F)C(=O)NO

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InChI

InChI 1.03InChI=1S/C19H16FN3O2/c1-12-21-10-15(11-22-12)13-6-8-14(9-7-13)18(19(24)23-25)16-4-2-3-5-17(16)20/h2-11,18,25H,1H3,(H,23,24)/t18-/m0/s1

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InChIKey

InChI 1.03SFXMVIQZYOMYOF-SFHVURJKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide

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PDB entries

Showing all 1 items

PDB-6fyz:
Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor

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