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- ChemComp-CHU: N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: CHU
NameName: N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide
Synonyms: CH5126766

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Chemical information

Composition
Formula: C21H18FN5O5S / Number of atoms: 51 / Formula weight: 471.462 / Formal charge: 0
Others

3wig

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CHU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WIG
History
Create componentOct 1, 2013
Initial releaseJun 4, 2014
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 12.01O=S(=O)(NC)Nc1nccc(c1F)CC2=C(c4c(OC2=O)cc(Oc3ncccn3)cc4)C
CACTVS 3.385CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F
OpenEye OEToolkits 1.7.6CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC

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SMILES CANONICAL

CACTVS 3.385CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F
OpenEye OEToolkits 1.7.6CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC

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InChI

InChI 1.03InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)

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InChIKey

InChI 1.03LMMJFBMMJUMSJS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide
OpenEye OEToolkits 1.7.63-[[3-fluoranyl-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-4-methyl-7-pyrimidin-2-yloxy-chromen-2-one

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PDB entries

Showing all 6 items

PDB-3wig:
Human MEK1 kinase in complex with CH5126766 and MgAMP-PNP

PDB-7m0z:
Crystal structure of the BRAF:MEK1 kinases in complex with AMPPNP and CH5126766

PDB-7mfd:
Autoinhibited BRAF:(14-3-3)2:MEK complex with the BRAF RBD resolved

PDB-9o0u:
Crystal structure of CRAF/MEK1 complex with PLX4720 and CH5126766

PDB-9o0v:
Crystal structure of CRAF/MEK1 complex with PLX4720, CH5126766, and AMPPNP

PDB-9o2z:
Autoinhibited BRAF:(14-3-3)2:MEK complex from Insect cells

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