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Summary Geometry Related PDB entries

M3K

Summary

Name:	2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
Formula:	C17 H17 F2 I N2 O4
Formal charge:	0
Formula weight:	478.229 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(3R)-3,4-dihydroxybutyl]oxy}-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide
OpenEye OEToolkits	1.9.2	2-[(3R)-3,4-bis(oxidanyl)butoxy]-4-fluoranyl-6-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide

Chemical Descriptors

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

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