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- ChemComp-SFJ: (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: SFJ
NameName: (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic
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

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Chemical information

Composition
Formula: C11H17F2NO8 / Number of atoms: 39 / Formula weight: 329.251 / Formal charge: 0
Others

4wef

Type: D-saccharide / PDB classification: ATOMS / Three letter code: SFJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WEF
History
Create componentDec 26, 2014
Initial releaseSep 16, 2015
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01FC1(OC(C(NC(=O)C)C(O)C1F)C(O)C(O)CO)C(=O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](F)[C](F)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C(=O)O)F)F)O

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SMILES CANONICAL

CACTVS 3.385CC(=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
OpenEye OEToolkits 1.9.2CC(=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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03HMALKZAXODOYOP-DAXAGCIGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4R,5R,6R)-5-(acetylamino)-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxy
OpenEye OEToolkits 1.9.2(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

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PDB entries

Showing all 4 items

PDB-4wef:
Structure of the Hemagglutinin-neuraminidase from Human parainfluenza virus type III: complex with difluorosialic acid

PDB-4weg:
influenza virus neuraminidase N9 in complex 2,3-difluorosialic acid

PDB-4xja:
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

PDB-5f9t:
Crystal Structure of Streptococcus pneumoniae NanC, covalent complex with a fluorinated Neu5Ac derivative

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