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Summary Geometry Related PDB entries

A21

Summary

Name:	(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
Formula:	C13 H12 F4 N2 O S
Formal charge:	0
Formula weight:	320.306 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(5S)-2-{[(1S)-1-(2-fluorophenyl)ethyl]amino}-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4(5H)-one
OpenEye OEToolkits	1.5.0	(5S)-2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-5-methyl-5-(trifluoromethyl)-1,3-thiazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N=C(SC1(C)C(F)(F)F)NC(c2ccccc2F)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H](NC1=NC(=O)[C@](C)(S1)C(F)(F)F)c2ccccc2F
SMILES	CACTVS	3.341	C[CH](NC1=NC(=O)[C](C)(S1)C(F)(F)F)c2ccccc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H](c1ccccc1F)NC2=NC(=O)[C@@](S2)(C)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	CC(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

219140

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