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- ChemComp-FU9: 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido... -

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Basic information

EntryDatabase: PDB chemical components / ID: FU9
NameName: 3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid
Synonyms: CX-5279

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Chemical information

Composition
Formula: C22H16F3N5O2 / Number of atoms: 48 / Formula weight: 439.39 / Formal charge: 0
Others

3r0t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FU9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R0T
History
Create componentMar 21, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 12.01FC(F)(F)c1cc(ccc1)Nc5nc2cc(C(=O)O)ccc2c3c5nc(nc3)NC4CC4
CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4nc(NC5CC5)ncc24
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Nc2c3c(cnc(n3)NC4CC4)c5ccc(cc5n2)C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4nc(NC5CC5)ncc24
OpenEye OEToolkits 1.7.0c1cc(cc(c1)Nc2c3c(cnc(n3)NC4CC4)c5ccc(cc5n2)C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H16F3N5O2/c23-22(24,25)12-2-1-3-14(9-12)27-19-18-16(10-26-21(30-18)28-13-5-6-13)15-7-4-11(20(31)32)8-17(15)29-19/h1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30)

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InChIKey

InChI 1.03UXZATHOFDZQOMY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid
OpenEye OEToolkits 1.7.03-(cyclopropylamino)-5-[[3-(trifluoromethyl)phenyl]amino]pyrimido[4,5-c]quinoline-8-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3r0t:
Crystal structure of human protein kinase CK2 alpha subunit in complex with the inhibitor CX-5279

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