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- ChemComp-1H4: N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1H4
NameName: N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide

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Chemical information

Composition
Formula: C25H32N6O2 / Number of atoms: 65 / Formula weight: 448.561 / Formal charge: 0
Others

4iwo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1H4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IWO
History
Create componentFeb 1, 2013
Initial releaseMar 13, 2013
Modify value orderApr 15, 2013
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

ACDLabs 12.01O=C(NCCCNc1nc(ncc1C2CC2)Nc3cccc(c3)N4C(=O)CCC4)C5CCC5
CACTVS 3.370O=C1CCCN1c2cccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)c2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N2CCCC2=O)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4)C5CC5

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SMILES CANONICAL

CACTVS 3.370O=C1CCCN1c2cccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)c2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N2CCCC2=O)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4)C5CC5

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InChI

InChI 1.03InChI=1S/C25H32N6O2/c32-22-9-3-14-31(22)20-8-2-7-19(15-20)29-25-28-16-21(17-10-11-17)23(30-25)26-12-4-13-27-24(33)18-5-1-6-18/h2,7-8,15-18H,1,3-6,9-14H2,(H,27,33)(H2,26,28,29,30)

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InChIKey

InChI 1.03SLUGBVRQTHMCKF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
OpenEye OEToolkits 1.7.6N-[3-[[5-cyclopropyl-2-[[3-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

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PDB entries

Showing all 1 items

PDB-4iwo:
Crystal structure and mechanism of activation of TBK1

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