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- ChemComp-4KT: 4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4KT
NameName: 4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile

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Chemical information

Composition
Formula: C24H24N4O3 / Number of atoms: 55 / Formula weight: 416.472 / Formal charge: 0
Others

5ax9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4KT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AX9
History
Create componentJul 23, 2015
Initial releaseJul 27, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 3.385COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
OpenEye OEToolkits 1.9.2COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
OpenEye OEToolkits 1.9.2COc1ccc(cc1c2ccnc(c2)Nc3ccc(c(c3)OC)N4CCOCC4)C#N

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InChI

InChI 1.03InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)

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InChIKey

InChI 1.03JKDVQSBZXOTCNO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.24-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5ax9:
Crystal structure of the kinase domain of human TRAF2 and NCK-interacting protein kinase in complex with compund 9

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