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- ChemComp-FPX: N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2... -

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Basic information

EntryDatabase: PDB chemical components / ID: FPX
NameName: N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide

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Chemical information

Composition
Formula: C29H22F3N5O2 / Number of atoms: 61 / Formula weight: 529.512 / Formal charge: 0
Others

3tud

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FPX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TUD
History
Create componentOct 5, 2011
Initial releaseAug 24, 2012
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)c1cccc(c1)C(=O)Nc5cc(C4=Cc2c(nc(nc2)Nc3ccccc3)N(C4=O)C)c(cc5)C
CACTVS 3.370CN1C(=O)C(=Cc2cnc(Nc3ccccc3)nc12)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C
OpenEye OEToolkits 1.7.2Cc1ccc(cc1C2=Cc3cnc(nc3N(C2=O)C)Nc4ccccc4)NC(=O)c5cccc(c5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370CN1C(=O)C(=Cc2cnc(Nc3ccccc3)nc12)c4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C
OpenEye OEToolkits 1.7.2Cc1ccc(cc1C2=Cc3cnc(nc3N(C2=O)C)Nc4ccccc4)NC(=O)c5cccc(c5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C29H22F3N5O2/c1-17-11-12-22(34-26(38)18-7-6-8-20(13-18)29(30,31)32)15-23(17)24-14-19-16-33-28(35-21-9-4-3-5-10-21)36-25(19)37(2)27(24)39/h3-16H,1-2H3,(H,34,38)(H,33,35,36)

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InChIKey

InChI 1.03IMLLFFIWQIAPHC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-methyl-3-[8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 1.7.2N-[4-methyl-3-(8-methyl-7-oxidanylidene-2-phenylazanyl-pyrido[2,3-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide

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PDB entries

Showing all 1 items

PDB-3tud:
Crystal structure of SYK kinase domain with N-(4-methyl-3-(8-methyl-7-oxo-2-(phenylamino)-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)phenyl)-3-(trifluoromethyl)benzamide

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