M3K

2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide

Created:	2012-04-24
Last modified:	2014-09-05

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1 entries where M3K is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	12

2D diagram of M3K

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Chemical Component Summary
Name	2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
Systematic Name (OpenEye OEToolkits)	2-[(3R)-3,4-bis(oxidanyl)butoxy]-4-fluoranyl-6-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide
Formula	C₁₇ H₁₇ F₂ I N₂ O₄
Molecular Weight	478.229
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic1ccc(c(F)c1)Nc2cc(F)cc(OCCC(O)CO)c2C(=O)N
SMILES	CACTVS	3.385	NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[CH](O)CO
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCCC(CO)O)F
Canonical SMILES	CACTVS	3.385	NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)CO
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCC[C@H](CO)O)F
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	HNTGGMMWHHPHAE-LLVKDONJSA-N

Related Resource References

Resource Name	Reference
PubChem	57625005
ChEMBL	CHEMBL2376668

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