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- ChemComp-3OS: 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyetho... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3OS
NameName: 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide

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Chemical information

Composition
Formula: C20H18F3N3O5 / Number of atoms: 49 / Formula weight: 437.369 / Formal charge: 0
Others

3osq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3OS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OSQ
History
Create componentSep 14, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C(NOCCO)c1c(c(F)c(F)c(\C=N\OCCO)c1)Nc2ccc(C#C)cc2F
CACTVS 3.370OCCONC(=O)c1cc(C=NOCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C
OpenEye OEToolkits 1.7.0C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)C(=O)NOCCO

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SMILES CANONICAL

CACTVS 3.370OCCONC(=O)c1cc(\C=N\OCCO)c(F)c(F)c1Nc2ccc(cc2F)C#C
OpenEye OEToolkits 1.7.0C#Cc1ccc(c(c1)F)Nc2c(cc(c(c2F)F)C=NOCCO)C(=O)NOCCO

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InChI

InChI 1.03InChI=1S/C20H18F3N3O5/c1-2-12-3-4-16(15(21)9-12)25-19-14(20(29)26-31-8-6-28)10-13(17(22)18(19)23)11-24-30-7-5-27/h1,3-4,9-11,25,27-28H,5-8H2,(H,26,29)/b24-11+

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InChIKey

InChI 1.03NLXYHBBGDADWQY-BHGWPJFGSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{(E)-[(2-hydroxyethoxy)imino]methyl}benzamide
OpenEye OEToolkits 1.7.02-[(4-ethynyl-2-fluoro-phenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-(2-hydroxyethoxyiminomethyl)benzamide

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PDB entries

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PDB-3os3:
Mitogen-activated protein kinase kinase 1 (MEK1) in complex with CH4858061 and MgATP

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