A1A4A

(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide

Created:	2024-08-29
Last modified:	2024-11-06

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2 entries where A1A4A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	1
Bond Count	29
Aromatic Bond Count	5

2D diagram of A1A4A

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Chemical Component Summary
Name	(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
Systematic Name (OpenEye OEToolkits)	(2~{R})-~{N}-(5-ethyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
Formula	C₉ H₁₃ N₃ O₂ S
Molecular Weight	227.283
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1nnc(CC)s1)C1CCCO1
SMILES	CACTVS	3.385	CCc1sc(NC(=O)[CH]2CCCO2)nn1
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1nnc(s1)NC(=O)C2CCCO2
Canonical SMILES	CACTVS	3.385	CCc1sc(NC(=O)[C@H]2CCCO2)nn1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CCc1nnc(s1)NC(=O)[C@H]2CCCO2
InChI	InChI	1.06	InChI=1S/C9H13N3O2S/c1-2-7-11-12-9(15-7)10-8(13)6-4-3-5-14-6/h6H,2-5H2,1H3,(H,10,12,13)
InChIKey	InChI	1.06	KKBVPDRSYCAPEU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	868656

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.