SFJ

(2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid

Created:	2014-12-26
Last modified:	2020-07-17

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4 entries where SFJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	7
Bond Count	39
Aromatic Bond Count	0

2D diagram of SFJ

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Chemical Component Summary
Name	(2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid
Synonyms	(2R,3R,4R,5R,6R)-5-(acetylamino)-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxy lic acid; 2,3-difluoro-sialic acid; 5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2R,3R,4R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
Formula	C₁₁ H₁₇ F₂ N O₈
Molecular Weight	329.251
Type	D-SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC1(OC(C(NC(=O)C)C(O)C1F)C(O)C(O)CO)C(=O)O
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
SMILES	OpenEye OEToolkits	1.9.2	CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C(=O)O)F)F)O
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](F)(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)F)O
InChI	InChI	1.03	InChI=1S/C11H17F2NO8/c1-3(16)14-5-7(19)9(12)11(13,10(20)21)22-8(5)6(18)4(17)2-15/h4-9,15,17-19H,2H2,1H3,(H,14,16)(H,20,21)/t4-,5-,6-,7-,8-,9-,11-/m1/s1
InChIKey	InChI	1.03	HMALKZAXODOYOP-DAXAGCIGSA-N

Related Resource References

Resource Name	Reference
PubChem	91885381
ChEMBL	CHEMBL4128362

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.