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- ChemComp-HKN: ~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HKN
NameName: ~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide

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Chemical information

Composition
Formula: C22H24N4O4S / Number of atoms: 55 / Formula weight: 440.515 / Formal charge: 0
Others

6q74

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HKN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q74
History
Create componentDec 12, 2018
Initial releaseDec 26, 2018
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](=O)(=O)c2cn(Cc3ccccc3)c(C)n2)C4=CCOCC4
OpenEye OEToolkits 2.0.6Cc1nc(cn1Cc2ccccc2)S(=O)(=O)Nc3cc(cnc3OC)C4=CCOCC4

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SMILES CANONICAL

CACTVS 3.385COc1ncc(cc1N[S](=O)(=O)c2cn(Cc3ccccc3)c(C)n2)C4=CCOCC4
OpenEye OEToolkits 2.0.6Cc1nc(cn1Cc2ccccc2)S(=O)(=O)Nc3cc(cnc3OC)C4=CCOCC4

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InChI

InChI 1.03InChI=1S/C22H24N4O4S/c1-16-24-21(15-26(16)14-17-6-4-3-5-7-17)31(27,28)25-20-12-19(13-23-22(20)29-2)18-8-10-30-11-9-18/h3-8,12-13,15,25H,9-11,14H2,1-2H3

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InChIKey

InChI 1.03HEYCQGPIBKDOSR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide

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PDB entries

Showing all 1 items

PDB-6q74:
PI3K delta in complex with 1benzylN[5(3,6dihydro2Hpyran4yl)2methoxypyridin3yl]2methyl1Himidazole4sulfonamide

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