R8Y

N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine

Created:	2020-02-10
Last modified:	2020-06-03

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4 entries where R8Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	28
Aromatic Bond Count	5

2D diagram of R8Y

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Chemical Component Summary
Name	N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
Systematic Name (OpenEye OEToolkits)	3-[ethyl(thiophen-2-ylcarbonyl)amino]propanoic acid
Formula	C₁₀ H₁₃ N O₃ S
Molecular Weight	227.28
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCN(C(c1sccc1)=O)CC)(O)=O
SMILES	CACTVS	3.385	CCN(CCC(O)=O)C(=O)c1sccc1
SMILES	OpenEye OEToolkits	2.0.6	CCN(CCC(=O)O)C(=O)c1cccs1
Canonical SMILES	CACTVS	3.385	CCN(CCC(O)=O)C(=O)c1sccc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCN(CCC(=O)O)C(=O)c1cccs1
InChI	InChI	1.03	InChI=1S/C10H13NO3S/c1-2-11(6-5-9(12)13)10(14)8-4-3-7-15-8/h3-4,7H,2,5-6H2,1H3,(H,12,13)
InChIKey	InChI	1.03	MURLSDPMXFXJIW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	61008719

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.