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- ChemComp-FLY: 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2... -

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Basic information

EntryDatabase: PDB chemical components / ID: FLY
NameName: 6-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one

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Chemical information

Composition
Formula: C17H16F2N4O2 / Number of atoms: 41 / Formula weight: 346.331 / Formal charge: 0
Others

3fly

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FLY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FLY
History
Create componentDec 30, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Fc3ccc(OC2=Cc1c(nc(nc1)NC(C)C)N(C2=O)C)c(F)c3
CACTVS 3.341CC(C)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
OpenEye OEToolkits 1.5.0CC(C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C

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SMILES CANONICAL

CACTVS 3.341CC(C)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
OpenEye OEToolkits 1.5.0CC(C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C

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InChI

InChI 1.03InChI=1S/C17H16F2N4O2/c1-9(2)21-17-20-8-10-6-14(16(24)23(3)15(10)22-17)25-13-5-4-11(18)7-12(13)19/h4-9H,1-3H3,(H,20,21,22)

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InChIKey

InChI 1.03HAVJVJFXQRMACG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(2,4-difluorophenoxy)-8-methyl-2-[(1-methylethyl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.5.06-(2,4-difluorophenoxy)-8-methyl-2-(propan-2-ylamino)pyrido[6,5-d]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-3fly:
P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-isopropylamino-8-methyl-8h-pyrido[2,3-d]pyrimidin-7-one

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