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- ChemComp-FSI: 5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ul... -

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Basic information

EntryDatabase: PDB chemical components / ID: FSI
NameName: 5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
Synonyms: 5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid; 3-FLUOROSIALIC ACID;

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Chemical information

Composition
Formula: C11H18FNO9 / Number of atoms: 40 / Formula weight: 327.26 / Formal charge: 0
Others

2ah2

SLB

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: FSI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2AH2 / Parent comp.: SLB
History
Create componentJan 19, 2004
Modify descriptorJun 4, 2011
Other modificationJan 8, 2013
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 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(NC(=O)C)C(O)C1F)C(O)C(O)CO
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](F)[C](O)(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)O)F)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](O)(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)O)F)O

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InChI

InChI 1.03InChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1

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InChIKey

InChI 1.03ALJLGESFXXDPKH-RISWTRDCSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
OpenEye OEToolkits 1.7.6(2R,3R,4R,5R,6R)-5-acetamido-3-fluoranyl-2,4-bis(oxidanyl)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0b-D-Neup5Ac3fluoro

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PDB entries

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