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- ChemComp-OKO: N-[5-[4-(5-{[(2R,6S)-2,6-DIMETHYL-4-MORPHOLINYL]METHYL}-1,3-OXAZO... -

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Basic information

EntryDatabase: PDB chemical components / ID: OKO
NameName: N-[5-[4-(5-{[(2R,6S)-2,6-dimethyl-4-morpholinyl]methyl}-1,3-oxazol-2-yl)-1H-indazol-6-yl]-2-(methyloxy)-3-pyridinyl]methanesulfonamide

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Chemical information

Composition
Formula: C24H28N6O5S / Number of atoms: 64 / Formula weight: 512.581 / Formal charge: 0
Others

5ae9

Type: non-polymer / PDB classification: HETAIN / Three letter code: OKO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AE9
History
Create componentAug 26, 2015
Initial releaseSep 16, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / 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

CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[CH](C)O[CH](C)C5)cn4
OpenEye OEToolkits 1.7.6CC1CN(CC(O1)C)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cc(c(nc5)OC)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc3[nH]ncc3c(c2)c4oc(CN5C[C@@H](C)O[C@@H](C)C5)cn4
OpenEye OEToolkits 1.7.6C[C@@H]1CN(C[C@@H](O1)C)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cc(c(nc5)OC)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28)/t14-,15+

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InChIKey

InChI 1.03NLUPPCTVKHDVIQ-GASCZTMLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide

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PDB entries

Showing all 1 items

PDB-5ae9:
Crystal structure of mouse PI3 kinase delta in complex with GSK2292767

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