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- ChemComp-QDE: ~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: QDE
NameName: ~{N}-[5-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide

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Chemical information

Composition
Formula: C18H24N4O4S / Number of atoms: 51 / Formula weight: 392.473 / Formal charge: 0
Others

6zac

Type: non-polymer / PDB classification: HETAIN / Three letter code: QDE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ZAC
History
Create componentJun 8, 2020
Initial releaseJul 1, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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)N2CCOc3ccc(CN(C)C)cc23
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc2c(c1)N(CCO2)c3cc(c(nc3)OC)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)N2CCOc3ccc(CN(C)C)cc23
OpenEye OEToolkits 2.0.7CN(C)Cc1ccc2c(c1)N(CCO2)c3cc(c(nc3)OC)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C18H24N4O4S/c1-21(2)12-13-5-6-17-16(9-13)22(7-8-26-17)14-10-15(20-27(4,23)24)18(25-3)19-11-14/h5-6,9-11,20H,7-8,12H2,1-4H3

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InChIKey

InChI 1.03SAHCNYAOSGATSF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6zac:
PI3K Delta in complex with [(dimethylamino)methyldihydrobenzoxazin2methoxypyridinyl]methanesulfonamide

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