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- ChemComp-0H0: Carbohydrate component from a pentavalent N-acetylneuraminic acid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0H0
NameName: Carbohydrate component from a pentavalent N-acetylneuraminic acid conjugate
Synonyms: (1R,2R)-1-[(2R,3R,4S,6R)-6-[bis(oxidanyl)methyl]-3-(1-hydroxyethylamino)-4-oxidanyl-6-propoxy-oxan-2-yl]propane-1,2,3-triol; (2R,4S,5R,6R)-5-acetamido-2-butoxy-4-oxidanyl-6-[(1R,2R)-1,2,3- ...Synonyms: (1R,2R)-1-[(2R,3R,4S,6R)-6-[bis(oxidanyl)methyl]-3-(1-hydroxyethylamino)-4-oxidanyl-6-propoxy-oxan-2-yl]propane-1,2,3-triol; (2R,4S,5R,6R)-5-acetamido-2-butoxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

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Chemical information

Composition
Formula: C15H27NO9 / Number of atoms: 52 / Formula weight: 365.376 / Formal charge: 0
Others

7oj7

SIA

Type: saccharide / PDB classification: ATOMS / Three letter code: 0H0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OJ7 / Parent comp.: SIA
History
Create componentJun 5, 2021
Modify synonymsJun 5, 2021
Initial releaseOct 13, 2021
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 3.385CCCCO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CCCCOC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CCCCO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H27NO9/c1-3-4-5-24-15(14(22)23)6-9(19)11(16-8(2)18)13(25-15)12(21)10(20)7-17/h9-13,17,19-21H,3-7H2,1-2H3,(H,16,18)(H,22,23)/t9-,10+,11+,12+,13+,15+/m0/s1

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InChIKey

InChI 1.03HDYHZAZYSDVKLZ-FSTWUICMSA-N

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PDB entries

Showing all 1 items

PDB-7oj7:
Crystal structure of human coxsackievirus A24v in complex with a pentavalent N-acetylneuraminic acid conjugate

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