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- ChemComp-2F8: methyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: 2F8
NameName: methyl 2-acetamido-2-deoxy-alpha-D-glucopyranoside
Synonyms: methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside; methyl 2-acetamido-2-deoxy-alpha-D-glucoside; methyl

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Chemical information

Composition
Formula: C9H17NO6 / Number of atoms: 33 / Formula weight: 235.234 / Formal charge: 0
Others

4n32

NDG

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 2F8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4N32 / Parent comp.: NDG
History
Create componentOct 8, 2013
Modify internal typeNov 11, 2013
Initial releaseNov 20, 2013
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 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(NC1C(O)C(O)C(OC1OC)CO)C
CACTVS 3.385CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1OC)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O

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InChI

InChI 1.03InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9+/m1/s1

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InChIKey

InChI 1.03ZEVOCXOZYFLVKN-OKNNCHMLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 2-(acetylamino)-2-deoxy-alpha-D-glucopyranoside
OpenEye OEToolkits 1.7.6N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DGlcpNAc[1Me]a

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COMMON NAME

GMML 1.01-methyl-N-acetyl-a-D-glucopyranose

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PDB entries

Showing all 5 items

PDB-4n32:
Structure of langerin CRD with alpha-Me-GlcNAc.

PDB-4n34:
Structure of langerin CRD I313 with alpha-MeGlcNAc

PDB-4n36:
Structure of langerin CRD I313 D288 complexed with Me-GlcNAc

PDB-7l65:
C-type carbohydrate-recognition domain 4 of the mannose receptor complexed with Methyl-GlcNAc

PDB-7l66:
C-type carbohydrate-recognition domain 4 of the mannose receptor complexed with Methyl-GlcNAc

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