MEK

3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide

Created:	2008-07-22
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where MEK is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	12

2D diagram of MEK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide
Systematic Name (OpenEye OEToolkits)	3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-N-(2-hydroxyethoxy)-5-(2-hydroxyethoxymethyl)benzamide
Formula	C₁₈ H₁₈ F₃ I N₂ O₅
Molecular Weight	526.246
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NOCCO)c1c(c(F)c(F)c(c1)COCCO)Nc2ccc(I)cc2F
SMILES	CACTVS	3.341	OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)COCCO)C(=O)NOCCO
Canonical SMILES	CACTVS	3.341	OCCOCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)COCCO)C(=O)NOCCO
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	PVBOBALIHWFPSS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL464238
PubChem	11533791
ChEMBL	CHEMBL464238

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.