A1H4E

4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one

Created:	2024-02-13
Last modified:	2024-03-20

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1 entries where A1H4E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	2
Bond Count	48
Aromatic Bond Count	0

2D diagram of A1H4E

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Chemical Component Summary
Name	4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one
Systematic Name (OpenEye OEToolkits)	4-[(3~{R})-3-methylmorpholin-4-yl]-2-[(2~{R})-2-(trifluoromethyl)piperidin-1-yl]-3~{H}-pyridin-6-one
Formula	C₁₆ H₂₂ F₃ N₃ O₂
Molecular Weight	345.36
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1C2=CC(=O)N=C(C2)N3CCCCC3C(F)(F)F
Canonical SMILES	CACTVS	3.385	C[C@@H]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[C@@H]3C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[C@@H]3C(F)(F)F
InChI	InChI	1.06	InChI=1S/C16H22F3N3O2/c1-11-10-24-7-6-21(11)12-8-14(20-15(23)9-12)22-5-3-2-4-13(22)16(17,18)19/h9,11,13H,2-8,10H2,1H3/t11-,13-/m1/s1
InChIKey	InChI	1.06	OTYQZXVFPRVZKW-DGCLKSJQSA-N

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.