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- ChemComp-X3R: (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: X3R
NameName: (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide

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Chemical information

Composition
Formula: C20H20F3N5O4 / Number of atoms: 52 / Formula weight: 451.399 / Formal charge: 0
Others

8exu

Type: non-polymer / PDB classification: HETAIN / Three letter code: X3R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EXU
History
Create componentOct 26, 2022
Initial releaseNov 30, 2022
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)C1COC(=O)N1c1nc2c3ccc(NC(C(N)=O)C4CC4)cc3OCCn2c1
CACTVS 3.385NC(=O)[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)(F)F)c1)C5CC5
OpenEye OEToolkits 2.0.7c1cc-2c(cc1NC(C3CC3)C(=O)N)OCCn4c2nc(c4)N5C(COC5=O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)(F)F)c1)C5CC5
OpenEye OEToolkits 2.0.7c1cc-2c(cc1N[C@@H](C3CC3)C(=O)N)OCCn4c2nc(c4)N5[C@@H](COC5=O)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C20H20F3N5O4/c21-20(22,23)14-9-32-19(30)28(14)15-8-27-5-6-31-13-7-11(3-4-12(13)18(27)26-15)25-16(17(24)29)10-1-2-10/h3-4,7-8,10,14,16,25H,1-2,5-6,9H2,(H2,24,29)/t14-,16-/m0/s1

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InChIKey

InChI 1.06NZDUMFRYZCPIIG-HOCLYGCPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide
OpenEye OEToolkits 2.0.7(2~{S})-2-cyclopropyl-2-[[2-[(4~{S})-2-oxidanylidene-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]ethanamide

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PDB entries

Showing all 1 items

PDB-8exu:
Crystal structure of PI3K-alpha in complex with compound 30

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