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- ChemComp-FKD: 3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: FKD
NameName: 3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
Synonyms: 3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulosonic acid; 3-deoxy-3-fluoro-D-erythro-L-manno-non-2-ulosonic acid;

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Chemical information

Composition
Formula: C9H15FO9 / Number of atoms: 34 / Formula weight: 286.208 / Formal charge: 0
Others

2ags

Type: L-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: FKD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2AGS
History
Create componentSep 13, 2005
Modify descriptorJun 4, 2011
Other modificationDec 22, 2012
Other modificationJul 3, 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 12.01O=C(O)C1(O)OC(C(O)C(O)C1F)C(O)C(O)CO
CACTVS 3.370OC[CH](O)[CH](O)[CH]1O[C](O)([CH](F)[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.7.6C(C(C(C1C(C(C(C(O1)(C(=O)O)O)F)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)([C@H](F)[C@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.7.6C([C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@](O1)(C(=O)O)O)F)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C9H15FO9/c10-7-5(15)4(14)6(3(13)2(12)1-11)19-9(7,18)8(16)17/h2-7,11-15,18H,1H2,(H,16,17)/t2-,3-,4-,5-,6+,7-,9+/m1/s1

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InChIKey

InChI 1.03KOWJBKIDVGQXJZ-QMFVTVPYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
OpenEye OEToolkits 1.7.6(2R,3R,4R,5R,6S)-3-fluoranyl-2,4,5-tris(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

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PDB entries

Showing all 4 items

PDB-2ags:
Trypanosoma rangeli Sialidase in Complex with 2-Keto-3-deoxy-D-glycero-D-galacto-2,3-difluoro-nononic acid (2,3-difluoro-KDN)

PDB-2xzk:
THE ASPERGILLUS FUMIGATUS SIALIDASE IS A KDNASE: STRUCTURAL AND MECHANISTIC INSIGHTS

PDB-7p1e:
Structure of KDNase from Aspergillus Terrerus in complex with 2,3-difluoro-2-keto-3-deoxynononic acid

PDB-7p1r:
Structure of Trichophyton Rubrum KDNase in complex with 2,3-difluoro-KDN

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