DF4

(3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate

Created:	2014-12-05
Last modified:	2015-09-16

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2 entries where DF4 is found as a standalone ligand

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

2D diagram of DF4

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Chemical Component Summary
Name	(3R,4R,5R,6R)-5-(acetylamino)-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4,5,6-tetrahydropyranium-2-carboxylate
Systematic Name (OpenEye OEToolkits)	(2R,3R,4R,5R)-3-acetamido-5-fluoranyl-4-oxidanyl-2-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]-2,3,4,5-tetrahydropyran-1-ium-6-carboxylate
Formula	C₁₁ H₁₆ F N O₈
Molecular Weight	309.245
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-]C(=O)C1=[O+]C(C(NC(=O)C)C(O)C1F)C(O)C(O)CO
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)[CH](F)C(=[O+][CH]1[CH](O)[CH](O)CO)C([O-])=O
SMILES	OpenEye OEToolkits	1.9.2	CC(=O)NC1C(C(C(=[O+]C1C(C(CO)O)O)C(=O)[O-])F)O
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(=[O+][C@H]1[C@H](O)[C@H](O)CO)C([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	CC(=O)N[C@@H]1[C@H]([C@H](C(=[O+][C@H]1[C@@H]([C@@H](CO)O)O)C(=O)[O-])F)O
InChI	InChI	1.03	InChI=1S/C11H16FNO8/c1-3(15)13-6-8(18)5(12)9(11(19)20)21-10(6)7(17)4(16)2-14/h4-8,10,14,16-18H,2H2,1H3,(H-,13,15,19,20)/t4-,5-,6-,7-,8+,10-/m1/s1
InChIKey	InChI	1.03	OXSMZBYWMIZHJQ-LNSOWFDVSA-N

Related Resource References

Resource Name	Reference
PubChem	137349171

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.