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- ChemComp-6PF: N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6PF
NameName: N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide

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Chemical information

Composition
Formula: C21H24N4O6S / Number of atoms: 56 / Formula weight: 460.503 / Formal charge: 0
Others

5l72

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6PF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L72
History
Create componentJun 1, 2016
Initial releaseJul 27, 2016
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

CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc(NC(=O)CN3CCOCC3)c4cocc4c2
OpenEye OEToolkits 2.0.5COc1c(cc(cn1)c2cc3cocc3c(c2)NC(=O)CN4CCOCC4)NS(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385COc1ncc(cc1N[S](C)(=O)=O)c2cc(NC(=O)CN3CCOCC3)c4cocc4c2
OpenEye OEToolkits 2.0.5COc1c(cc(cn1)c2cc3cocc3c(c2)NC(=O)CN4CCOCC4)NS(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C21H24N4O6S/c1-29-21-19(24-32(2,27)28)9-15(10-22-21)14-7-16-12-31-13-17(16)18(8-14)23-20(26)11-25-3-5-30-6-4-25/h7-10,12-13,24H,3-6,11H2,1-2H3,(H,23,26)

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InChIKey

InChI 1.03BZDMXCRKVCKVEV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[6-[6-methoxy-5-(methylsulfonylamino)pyridin-3-yl]-2-benzofuran-4-yl]-2-morpholin-4-yl-ethanamide

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PDB entries

Showing all 1 items

PDB-5l72:
PI3 kinase delta in complex with N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide

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