E65

4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

Created:	2011-06-10
Last modified:	2011-06-10

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1 entries where E65 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

2D diagram of E65

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Chemical Component Summary
Name	4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoyl]benzenesulfonamide
Formula	C₁₄ H₁₅ N₃ O₃ S₂
Molecular Weight	337.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c2ccc(C(=O)CSc1nc(cc(n1)C)C)cc2
SMILES	CACTVS	3.370	Cc1cc(C)nc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)n1
SMILES	OpenEye OEToolkits	1.7.2	Cc1cc(nc(n1)SCC(=O)c2ccc(cc2)S(=O)(=O)N)C
Canonical SMILES	CACTVS	3.370	Cc1cc(C)nc(SCC(=O)c2ccc(cc2)[S](N)(=O)=O)n1
Canonical SMILES	OpenEye OEToolkits	1.7.2	Cc1cc(nc(n1)SCC(=O)c2ccc(cc2)S(=O)(=O)N)C
InChI	InChI	1.03	InChI=1S/C14H15N3O3S2/c1-9-7-10(2)17-14(16-9)21-8-13(18)11-3-5-12(6-4-11)22(15,19)20/h3-7H,8H2,1-2H3,(H2,15,19,20)
InChIKey	InChI	1.03	HSMLEDGQPDVPFW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2010998
PubChem	56932122
ChEMBL	CHEMBL2010998

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.