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- ChemComp-OA8: {[(2R,3S,4R,5S,6S)-3-(acetyloxy)-5-acetamido-4,6-dihydroxyoxan-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OA8
NameName: {[(2R,3S,4R,5S,6S)-3-(acetyloxy)-5-acetamido-4,6-dihydroxyoxan-2-yl]methoxy}phosphonic acid

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Chemical information

Composition
Formula: C10H18NO10P / Number of atoms: 40 / Formula weight: 343.224 / Formal charge: 0
Others

6y54

Type: non-polymer / PDB classification: HETAIN / Three letter code: OA8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y54
History
Create componentFeb 25, 2020
Other modificationMar 25, 2020
Initial releaseOct 7, 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

CACTVS 3.385CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](OC(C)=O)[CH]1O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)OC(=O)C)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](OC(C)=O)[C@@H]1O
OpenEye OEToolkits 2.0.7CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)OC(=O)C)O

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InChI

InChI 1.03InChI=1S/C10H18NO10P/c1-4(12)11-7-8(14)9(20-5(2)13)6(21-10(7)15)3-19-22(16,17)18/h6-10,14-15H,3H2,1-2H3,(H,11,12)(H2,16,17,18)/t6-,7+,8-,9-,10?/m1/s1

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InChIKey

InChI 1.03WZFGOBLYIBEZRF-QWIPYHCPSA-N

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PDB entries

Showing all 1 items

PDB-6y54:
Crystal structure of a Neisseria meningitidis serogroup A capsular oligosaccharide bound to a functional Fab

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