TLE

(5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one

Created:	2013-09-19
Last modified:	2013-10-09

Find Related PDB Entry
1 entries where TLE is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	31
Aromatic Bond Count	0

2D diagram of TLE

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
Systematic Name (OpenEye OEToolkits)	(5R)-3-ethyl-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-thiophen-2-one
Formula	C₁₂ H₁₆ O₂ S
Molecular Weight	224.319
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1SC(/C=C(/C=C)C)(C(O)=C1CC)C
SMILES	CACTVS	3.385	CCC1=C(O)[C](C)(SC1=O)C=C(C)C=C
SMILES	OpenEye OEToolkits	1.7.6	CCC1=C(C(SC1=O)(C)C=C(C)C=C)O
Canonical SMILES	CACTVS	3.385	CCC1=C(O)[C@](C)(SC1=O)/C=C(C)/C=C
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O
InChI	InChI	1.03	InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,13H,1,6H2,2-4H3/b8-7+/t12-/m1/s1
InChIKey	InChI	1.03	JXKINNHBIPAUJR-ABZNLYFFSA-N

Related Resource References

Resource Name	Reference
PubChem	135566667

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.