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- ChemComp-NGK: 2-acetamido-2-deoxy-4-O-sulfo-alpha-D-galactopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: NGK
NameName: 2-acetamido-2-deoxy-4-O-sulfo-alpha-D-galactopyranose
Synonyms: 2-(ACETYLAMINO)-2-DEOXY-4-O-SULFO-ALPHA-D-GALACTOPYRANOSE; N-acetyl-4-O-sulfo-alpha-D-galactosamine;

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Chemical information

Composition
Formula: C8H15NO9S / Number of atoms: 34 / Formula weight: 301.271 / Formal charge: 0
Others

1ofl

A2G

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: NGK / Model coordinates PDB-ID: 1OFL / Parent comp.: A2G
History
Create componentApr 15, 2003
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)OS(=O)(=O)O)O

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InChI

InChI 1.03InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8+/m1/s1

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InChIKey

InChI 1.03WHCJUIFHMJFEFZ-YQXRAVKXSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(acetylamino)-2-deoxy-4-O-sulfo-alpha-D-galactopyranose
OpenEye OEToolkits 1.5.0[(2R,3R,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DGalpNAc[4S]a

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COMMON NAME

GMML 1.0N-acetyl-4-sulfo-a-D-galactopyranose

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0a-D-GalpNAc4SO3

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PDB entries

Showing all 1 items

PDB-7oz9:
Sulfated host glycan recognition by carbohydrate sulfatases of the human gut microbiota (BT3057-S1_16)

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