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- ChemComp-3OR: 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3OR
NameName: 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide

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Chemical information

Composition
Formula: C20H19F3IN3O5 / Number of atoms: 51 / Formula weight: 565.282 / Formal charge: 0
Others

3orn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3OR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ORN
History
Create componentSep 14, 2010
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 12.01Ic1ccc(c(F)c1)Nc2c(C(=O)NOCCO)cc(c(F)c2F)CN3OCCCC3=O
CACTVS 3.370OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F
OpenEye OEToolkits 1.7.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO

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SMILES CANONICAL

CACTVS 3.370OCCONC(=O)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc3ccc(I)cc3F
OpenEye OEToolkits 1.7.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)CN3C(=O)CCCO3)C(=O)NOCCO

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InChI

InChI 1.03InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)

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InChIKey

InChI 1.03FIMYFEGKMOCQKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide
OpenEye OEToolkits 1.7.03,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide

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PDB entries

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PDB-3orn:
Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4987655 and MgAMP-PNP

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