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- ChemComp-VRA: N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: VRA
NameName: N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide

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Chemical information

Composition
Formula: C19H20F3IN2O5S / Number of atoms: 51 / Formula weight: 572.337 / Formal charge: 0
Others

3e8n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VRA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E8N
History
Create componentSep 18, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / 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 10.04O=S(=O)(Nc2c(Nc1ccc(I)cc1F)c(F)c(F)cc2OC)C3(CC(O)CO)CC3
CACTVS 3.341COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[CH](O)CO
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1NS(=O)(=O)C2(CC2)CC(CO)O)Nc3ccc(cc3F)I)F)F

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SMILES CANONICAL

CACTVS 3.341COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[C@H](O)CO
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1NS(=O)(=O)C2(CC2)C[C@@H](CO)O)Nc3ccc(cc3F)I)F)F

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InChI

InChI 1.03InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1

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InChIKey

InChI 1.03RDSACQWTXKSHJT-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide
OpenEye OEToolkits 1.5.0N-[3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-6-methoxy-phenyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide

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PDB entries

Showing all 1 items

PDB-3e8n:
X-ray structure of the human mitogen-activated protein kinase kinase 1 (MEK1) complexed with a potent inhibitor RDEA119 and MgATP

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