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- ChemComp-EUT: (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluorome... -

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Basic information

EntryDatabase: PDB chemical components / ID: EUT
NameName: (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

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Chemical information

Composition
Formula: C18H17F5N4O2 / Number of atoms: 46 / Formula weight: 416.345 / Formal charge: 0
Others

4uwf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EUT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UWF
History
Create componentAug 12, 2014
Initial releaseNov 26, 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(cc(F)c1)N4C3=NC(N2CCOCC2)=CC(=O)N3CCC4C(F)(F)F
CACTVS 3.385Fc1cc(F)cc(c1)N2[CH](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 1.7.6c1c(cc(cc1F)F)N2C(CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Fc1cc(F)cc(c1)N2[C@@H](CCN3C(=O)C=C(N=C23)N4CCOCC4)C(F)(F)F
OpenEye OEToolkits 1.7.6c1c(cc(cc1F)F)N2[C@@H](CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H17F5N4O2/c19-11-7-12(20)9-13(8-11)27-14(18(21,22)23)1-2-26-16(28)10-15(24-17(26)27)25-3-5-29-6-4-25/h7-10,14H,1-6H2/t14-/m0/s1

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InChIKey

InChI 1.03XTBZCKNQFVGNFT-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-9-(3,5-difluorophenyl)-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
OpenEye OEToolkits 1.7.6(8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-4uwf:
Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors

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