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Summary Geometry Related PDB entries

352

Summary

Name:	(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one
Formula:	C15 H19 F N2 O2 S
Formal charge:	0
Formula weight:	310.387 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N=C(SC1(C)C(O)(C)C)NC(c2ccc(F)cc2)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H](NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)c2ccc(F)cc2
SMILES	CACTVS	3.341	C[CH](NC1=NC(=O)[C](C)(S1)C(C)(C)O)c2ccc(F)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@@H](c1ccc(cc1)F)NC2=NC(=O)[C@](S2)(C)C(C)(C)O
SMILES	OpenEye OEToolkits	1.5.0	CC(c1ccc(cc1)F)NC2=NC(=O)C(S2)(C)C(C)(C)O
InChI	InChI	1.03	InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1
InChIKey	InChI	1.03	HYVZYASDRIAOPU-BJOHPYRUSA-N

222415

PDB entries from 2024-07-10

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