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- ChemComp-M3K: 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: M3K
NameName: 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide

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Chemical information

Composition
Formula: C17H17F2IN2O4 / Number of atoms: 43 / Formula weight: 478.229 / Formal charge: 0
Others

4ark

Type: non-polymer / PDB classification: HETAIN / Three letter code: M3K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ARK
History
Create componentApr 24, 2012
Initial releaseMar 6, 2013
Modify descriptorSep 5, 2014
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)Nc2cc(F)cc(OCCC(O)CO)c2C(=O)N
CACTVS 3.385NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[CH](O)CO
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCCC(CO)O)F

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)CO
OpenEye OEToolkits 1.9.2c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCC[C@H](CO)O)F

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InChI

InChI 1.03InChI=1S/C17H17F2IN2O4/c18-9-5-14(22-13-2-1-10(20)7-12(13)19)16(17(21)25)15(6-9)26-4-3-11(24)8-23/h1-2,5-7,11,22-24H,3-4,8H2,(H2,21,25)/t11-/m1/s1

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InChIKey

InChI 1.03HNTGGMMWHHPHAE-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(3R)-3,4-dihydroxybutyl]oxy}-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
OpenEye OEToolkits 1.9.22-[(3R)-3,4-bis(oxidanyl)butoxy]-4-fluoranyl-6-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide

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PDB entries

Showing all 1 items

PDB-4ark:
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN MAP KINASE KINASE 1 (MEK1) IN COMPLEX WITH A SMALL MOLECULE INHIBITOR AND ADP

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