3TE

2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide

Created:	2014-10-23
Last modified:	2015-02-25

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2 entries where 3TE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	22

2D diagram of 3TE

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Chemical Component Summary
Name	2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
Systematic Name (OpenEye OEToolkits)	2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]ethanamide
Formula	C₂₂ H₂₀ N₄ O S₂
Molecular Weight	420.55
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1ncc(s1)Cc3c2ccccc2ccc3)CSc4nc(cc(n4)C)C
SMILES	CACTVS	3.385	Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccccc34)cn2)n1
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc4c3cccc4)C
Canonical SMILES	CACTVS	3.385	Cc1cc(C)nc(SCC(=O)Nc2sc(Cc3cccc4ccccc34)cn2)n1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(n1)SCC(=O)Nc2ncc(s2)Cc3cccc4c3cccc4)C
InChI	InChI	1.03	InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
InChIKey	InChI	1.03	MENNDDDTIIZDDN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3770903
PubChem	1096292
ChEMBL	CHEMBL3770903

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.