A1IJM

2-[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{N}-methyl-ethanamide

Created:	2024-08-01
Last modified:	2024-10-02

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1 entries where A1IJM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	37
Aromatic Bond Count	6

2D diagram of A1IJM

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Chemical Component Summary
Name	2-[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{N}-methyl-ethanamide
Systematic Name (OpenEye OEToolkits)	2-[4-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]phenoxy]-~{N}-methyl-ethanamide
Formula	C₁₄ H₁₆ N₂ O₄
Molecular Weight	276.288
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CNC(=O)COc1ccc(cc1)[CH]2CCC(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)COc1ccc(cc1)C2CCC(=O)NC2=O
Canonical SMILES	CACTVS	3.385	CNC(=O)COc1ccc(cc1)[C@H]2CCC(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)COc1ccc(cc1)[C@H]2CCC(=O)NC2=O
InChI	InChI	1.06	InChI=1S/C14H16N2O4/c1-15-13(18)8-20-10-4-2-9(3-5-10)11-6-7-12(17)16-14(11)19/h2-5,11H,6-8H2,1H3,(H,15,18)(H,16,17,19)/t11-/m1/s1
InChIKey	InChI	1.06	XHRWBMHYHBGQDM-LLVKDONJSA-N

Related Resource References

Resource Name	Reference
PubChem	172011863

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.