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- ChemComp-JXM: (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JXM
NameName: (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one

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Chemical information

Composition
Formula: C20H23F3N4O3 / Number of atoms: 53 / Formula weight: 424.417 / Formal charge: 0
Others

4uwh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UWH
History
Create componentAug 12, 2014
Initial releaseNov 26, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CC(O)c4ccccc4
CACTVS 3.385O[CH](CN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(CN2C(CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H](CN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](CN2[C@@H](CCN3C2=NC(=CC3=O)N4CCOCC4)C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C20H23F3N4O3/c21-20(22,23)16-6-7-26-18(29)12-17(25-8-10-30-11-9-25)24-19(26)27(16)13-15(28)14-4-2-1-3-5-14/h1-5,12,15-16,28H,6-11,13H2/t15-,16-/m0/s1

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InChIKey

InChI 1.03PZFUMOISBVVUGC-HOTGVXAUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-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)-2-morpholin-4-yl-9-[(2R)-2-oxidanyl-2-phenyl-ethyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-4uwh:
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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