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- ChemComp-FSR: (2S,3S,4R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-4-oxidanyl-6-[(1S... -

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Basic information

EntryDatabase: PDB chemical components / ID: FSR
NameName: (2S,3S,4R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-4-oxidanyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic
Synonyms: 2,3-difluorosialic acid

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Chemical information

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

4ncs

Type: L-saccharide / PDB classification: ATOMS / Three letter code: FSR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NCS
History
Create componentOct 28, 2013
Initial releaseDec 25, 2013
Other modificationJul 3, 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 1.7.6CC(=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 1.7.6CC(=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+/m0/s1

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InChIKey

InChI 1.03HMALKZAXODOYOP-JVUHFKPCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S,4R,5R,6R)-5-(acetylamino)-2,3-difluoro-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxy
OpenEye OEToolkits 1.7.6(2S,3S,4R,5R,6R)-5-acetamido-2,3-bis(fluoranyl)-4-oxidanyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic

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PDB entries

Showing all 1 items

PDB-4ncs:
Human sialidase 2 in complex with 2,3-difluorosialic acid (covalent intermediate)

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