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- ChemComp-NGE: N-glycolyl-beta-neuraminic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NGE
NameName: N-glycolyl-beta-neuraminic acid / Synonyms: N-glycolylneuraminic acid; sialic acid

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Chemical information

Composition
Formula: C11H19NO10 / Number of atoms: 41 / Formula weight: 325.269 / Formal charge: 0
Others

2wx9

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: NGE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WX9
History
Create componentNov 5, 2009
Modify descriptorJun 4, 2011
Other modificationOct 10, 2017
Other modificationAug 12, 2019
Other modificationDec 19, 2019
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / HMDB / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)CO)C(O)C1
CACTVS 3.352OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O
OpenEye OEToolkits 1.6.1C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O

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SMILES CANONICAL

CACTVS 3.352OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O
OpenEye OEToolkits 1.6.1C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O

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InChI

InChI 1.03InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1

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InChIKey

InChI 1.03FDJKUWYYUZCUJX-AJKRCSPLSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
OpenEye OEToolkits 1.6.1(2S,4S,5R,6R)-2,4-dihydroxy-5-(2-hydroxyethanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DNeup5Gcb

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COMMON NAME

GMML 1.0N-glycolyl-b-D-neuraminic acid

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0b-D-Neup5Gc

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SNFG CARBOHYDRATE SYMBOL

GMML 1.0Neu5Gc

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PDB entries

Showing all 4 items

PDB-2wx9:
Crystal structure of the sialic acid binding periplasmic protein SiaP

PDB-2wyk:
SiaP in complex with Neu5Gc

PDB-5yyb:
Crystal structure of Sialic acid Binding protein from Haemophilus ducreyi with Neu5Gc

PDB-6s04:
Crystal structure of an inverting family GH156 exosialidase from uncultured bacterium pG7 in complex with N-glycolylneuraminic acid

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