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- ChemComp-19D: (1R,2R,3R,4R,5R,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydroxyethyl]-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 19D
NameName: (1R,2R,3R,4R,5R,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

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Chemical information

Composition
Formula: C11H16FNO8 / Number of atoms: 37 / Formula weight: 309.245 / Formal charge: 0
Others

4hq7
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 19D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HQ7
History
Create componentNov 8, 2012
Initial releaseJan 13, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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)C12OC(C(O1)C(NC(=O)C)C(O)C2F)C(O)CO
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](F)[C]2(O[CH]([CH](O)CO)[CH]1O2)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C2(OC1C(O2)C(CO)O)C(=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@]2(O[C@H]([C@H](O)CO)[C@@H]1O2)C(O)=O
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@H]([C@@]2(O[C@H]1[C@H](O2)[C@@H](CO)O)C(=O)O)F)O

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InChI

InChI 1.03InChI=1S/C11H16FNO8/c1-3(15)13-5-6(17)9(12)11(10(18)19)20-7(4(16)2-14)8(5)21-11/h4-9,14,16-17H,2H2,1H3,(H,13,15)(H,18,19)/t4-,5-,6-,7-,8-,9-,11-/m1/s1

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InChIKey

InChI 1.03JCWSZUBTEOFKAD-DAXAGCIGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,3R,4R,5R,7R)-2-(acetylamino)-7-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.7.6(1R,2R,3R,4R,5R,7R)-2-acetamido-7-[(1R)-1,2-bis(oxidanyl)ethyl]-4-fluoranyl-3-oxidanyl-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4xju:
Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 4-acetamido-2-fluoro-3-hydroxy-6-[1,2-dihydroxyethyl]-7,8-dioxabicyclo[3.2.1]octane-1-carboxylic acid

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