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Summary Geometry Related PDB entries

MEK

Summary

Name:	3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide
Formula:	C18 H18 F3 I N2 O5
Formal charge:	0
Formula weight:	526.246 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(2-hydroxyethoxy)methyl]benzamide
OpenEye OEToolkits	1.5.0	3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-N-(2-hydroxyethoxy)-5-(2-hydroxyethoxymethyl)benzamide

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

221051

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