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- ChemComp-NGC: N-glycolyl-alpha-neuraminic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: NGC
NameName: N-glycolyl-alpha-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

3dwp

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: NGC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DWP
History
Create componentJul 25, 2008
Modify descriptorJun 4, 2011
Modify synonymsJun 23, 2011
Modify leaving atom flagJun 23, 2011
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 / 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)CO)C(O)C1)C(O)C(O)CO
CACTVS 3.370OC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(=O)CO)C(O)=O
OpenEye OEToolkits 1.7.2C1C(C(C(OC1(C(=O)O)O)C(C(CO)O)O)NC(=O)CO)O

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SMILES CANONICAL

CACTVS 3.370OC[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 1.7.2C1[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-VTERZIIISA-N

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SYSTEMATIC NAME

ACDLabs 12.013,5-dideoxy-5-[(hydroxyacetyl)amino]-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
OpenEye OEToolkits 1.7.2(2R,4S,5R,6R)-2,4-bis(oxidanyl)-5-(2-oxidanylethanoylamino)-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DNeup5Gca

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COMMON NAME

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

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0a-D-Neup5Gc

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SNFG CARBOHYDRATE SYMBOL

GMML 1.0Neu5Gc

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PDB entries

Showing all 3 items

PDB-3dwp:
Crystal structure of the B-subunit of the AB5 toxin from E. Coli with Neu5Gc

PDB-7ee5:
Crystal structure of Neu5Gc bound PltC

PDB-8u5o:
The structure of the catalytic domain of NanI sialdase in complex with Neu5Gc

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