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- ChemComp-NAG: 2-acetamido-2-deoxy-beta-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: NAG
NameName: 2-acetamido-2-deoxy-beta-D-glucopyranose
Synonyms: N-acetyl-beta-D-glucosamine; 2-acetamido-2-deoxy-beta-D-glucose; 2-acetamido-2-deoxy-D-glucose;
WikipediaWikipedia - N-Acetylglucosamine:

N-Acetylglucosamine (GlcNAc) is an amide derivative of the monosaccharide glucose. It is a secondary amide between glucosamine and acetic acid...

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Chemical information

Composition
Formula: C8H15NO6 / Number of atoms: 30 / Formula weight: 221.208 / Formal charge: 0
Others

8pch

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: NAG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8PCH
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify leaving atom flagJul 1, 2011
Modify leaving atom flagNov 26, 2012
Other modificationAug 12, 2019
Other modificationDec 19, 2019
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
External linksUniChem / BindingDB / Brenda / ChEBI / ChEMBL / HMDB / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(NC1C(O)C(O)C(OC1O)CO)C
CACTVS 3.370CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1O)CO)O)O

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SMILES CANONICAL

CACTVS 3.370CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

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InChI

InChI 1.03InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03OVRNDRQMDRJTHS-FMDGEEDCSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(acetylamino)-2-deoxy-beta-D-glucopyranose
OpenEye OEToolkits 1.7.6N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DGlcpNAcb

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COMMON NAME

GMML 1.0N-acetyl-b-D-glucopyranosamine

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0b-D-GlcpNAc

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SNFG CARBOHYDRATE SYMBOL

GMML 1.0GlcNAc

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PDB entries

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