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- ChemComp-RBQ: (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluorom... -

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Basic information

EntryDatabase: PDB chemical components / ID: RBQ
NameName: (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one

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Chemical information

Composition
Formula: C17H25F3N4O3 / Number of atoms: 52 / Formula weight: 390.401 / Formal charge: 0
Others

4uwg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RBQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UWG
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 12.01FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CCOC(C)C
CACTVS 3.385CC(C)OCCN1[CH](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C)OCCN1C(CCN2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)OCCN1[C@@H](CCN2C(=O)C=C(N=C12)N3CCOCC3)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C)OCCN1[C@@H](CCN2C1=NC(=CC2=O)N3CCOCC3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C17H25F3N4O3/c1-12(2)27-10-7-23-13(17(18,19)20)3-4-24-15(25)11-14(21-16(23)24)22-5-8-26-9-6-22/h11-13H,3-10H2,1-2H3/t13-/m0/s1

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InChIKey

InChI 1.03MYULDSNSZNSXKG-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-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-(2-propan-2-yloxyethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

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PDB entries

Showing all 2 items

PDB-4uwg:
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

PDB-5anl:
Crystal structure of VPS34 in complex with (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, processed with the CrystalDirect automated mounting and cryo-cooling technology

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