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- ChemComp-FLS: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(methylsulfo... -

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Basic information

EntryDatabase: PDB chemical components / ID: FLS
NameName: 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

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Chemical information

Composition
Formula: C18H18F2N4O4S / Number of atoms: 47 / Formula weight: 424.422 / Formal charge: 0
Others

3fls

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FLS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FLS
History
Create componentDec 29, 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 10.04O=S(=O)(C)CC(Nc1ncc3c(n1)N(C(=O)C(Oc2ccc(F)cc2F)=C3)C)C
CACTVS 3.341C[CH](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
OpenEye OEToolkits 1.5.0CC(CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C

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SMILES CANONICAL

CACTVS 3.341C[C@H](C[S](C)(=O)=O)Nc1ncc2C=C(Oc3ccc(F)cc3F)C(=O)N(C)c2n1
OpenEye OEToolkits 1.5.0C[C@H](CS(=O)(=O)C)Nc1ncc2c(n1)N(C(=O)C(=C2)Oc3ccc(cc3F)F)C

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InChI

InChI 1.03InChI=1S/C18H18F2N4O4S/c1-10(9-29(3,26)27)22-18-21-8-11-6-15(17(25)24(2)16(11)23-18)28-14-5-4-12(19)7-13(14)20/h4-8,10H,9H2,1-3H3,(H,21,22,23)/t10-/m1/s1

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InChIKey

InChI 1.03DVEYHFXOGUYFBU-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.5.06-(2,4-difluorophenoxy)-8-methyl-2-[[(2R)-1-methylsulfonylpropan-2-yl]amino]pyrido[6,5-d]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-3fls:
P38 kinase crystal structure in complex with 6-(2,4-Difluoro-phenoxy)-2-((R)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

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