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

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Basic information

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

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Chemical information

Composition
Formula: C18H18F3IN2O5 / Number of atoms: 47 / Formula weight: 526.246 / Formal charge: 0
Others

3dv3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MEK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DV3
History
Create componentJul 22, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / ZINC / 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=C(NOCCO)c1c(c(F)c(F)c(c1)COCCO)Nc2ccc(I)cc2F
CACTVS 3.341OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)COCCO)C(=O)NOCCO

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SMILES CANONICAL

CACTVS 3.341OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)COCCO)C(=O)NOCCO

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InChI

InChI 1.03InChI=1S/C18H18F3IN2O5/c19-13-8-11(22)1-2-14(13)23-17-12(18(27)24-29-6-4-26)7-10(9-28-5-3-25)15(20)16(17)21/h1-2,7-8,23,25-26H,3-6,9H2,(H,24,27)

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InChIKey

InChI 1.03PVBOBALIHWFPSS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide
OpenEye OEToolkits 1.5.03,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-N-(2-hydroxyethoxy)-5-(2-hydroxyethoxymethyl)benzamide

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PDB entries

Showing all 1 items

PDB-3dv3:
MEK1 with PF-04622664 Bound

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