A21

(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one

Created:	2008-01-21
Last modified:	2011-06-04

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1 entries where A21 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	2
Bond Count	34
Aromatic Bond Count	6

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Chemical Component Summary
Name	(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
Systematic Name (OpenEye OEToolkits)	(5S)-2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one
Formula	C₁₃ H₁₂ F₄ N₂ O S
Molecular Weight	320.306
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2F)C
SMILES	CACTVS	3.341	C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccccc2F
SMILES	OpenEye OEToolkits	1.5.0	CC(c1ccccc1F)NC2=NC(=O)C(S2)(C)C(F)(F)F
Canonical SMILES	CACTVS	3.341	C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](c1ccccc1F)NC2=NC(=O)[C@@](S2)(C)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
InChIKey	InChI	1.03	KNHNFKZUNFPPQE-MADCSZMMSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07310
Name	(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
Groups	experimental
Synonyms	(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
11-beta-hydroxysteroid dehydrogenase 1	MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREM...	unknown

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