444

N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE

Created:	2003-07-18
Last modified:	2011-06-04

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9 entries where 444 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

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Chemical Component Summary
Name	N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE
Systematic Name (OpenEye OEToolkits)	N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-propan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Formula	C₁₇ H₁₂ F₉ N O₃ S
Molecular Weight	481.333
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)CC(F)(F)F)c2ccccc2
SMILES	CACTVS	3.341	OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)S(=O)(=O)N(CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
Canonical SMILES	CACTVS	3.341	OC(c1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)S(=O)(=O)[N@@](CC(F)(F)F)c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O
InChI	InChI	1.03	InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
InChIKey	InChI	1.03	SGIWFELWJPNFDH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07080
Name	TO-901317
Groups	experimental
Description	TO-901317 is an LXRalpha and LXRbeta agonist.
Synonyms	TO-901317
Categories	Amides Benzene Derivatives Hydrocarbons, Fluorinated Hydrocarbons, Halogenated Sulfonamides Sulfones Sulfur Compounds
CAS number	293754-55-9

Drug Targets

Name	Target Sequence	Pharmacological Action
Oxysterols receptor LXR-beta	MSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTD...	unknown
Nuclear receptor coactivator 2	MSGMGENTSDPSRAETRKRKECPDQLGPSPKRNTEKRNREQENKYIEELA...	unknown
Retinoic acid receptor RXR-beta	MSWAARPPFLPQRHAAGQCGPVGVRKEMHCGVASRWRRRRPWLDPAAAAA...	unknown
Oxysterols receptor LXR-alpha	MSLWLGAPVPDIPPDSAVELWKPGAQDASSQAQGGSSCILREEARMPHSA...	unknown
Nuclear receptor coactivator 1	MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELL...	unknown
Nuclear receptor subfamily 1 group I member 2	MEVRPKESWNHADFVHCEDTESVPGKPSVNADEEVGGPQICRVCGDKATG...	unknown
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682