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- ChemComp-NGS: 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: NGS
NameName: 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranose
Synonyms: 2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose; N-ACETYL-D-GLUCOSAMINE-6-SULFATE;

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Chemical information

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

1kes

NAG

Type: D-saccharide, beta linking / PDB classification: ATOMS / Three letter code: NGS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1KES / Parent comp.: NAG
History
Create componentJul 8, 1999
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)OCC1OC(O)C(NC(=O)C)C(O)C1O
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)COS(=O)(=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[S](O)(=O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O

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InChI

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

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InChIKey

InChI 1.03WJFVEEAIYIOATH-FMDGEEDCSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-glucopyranose
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxy-oxan-2-yl]methyl hydrogen sulfate

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DGlcpNAc[6S]b

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COMMON NAME

GMML 1.0N-acetyl-6-sulfo-b-D-glucopyranose

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0b-D-GlcpNAc6SO3

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PDB entries

Showing all 6 items

PDB-4krv:
Crystal structure of catalytic domain of bovine beta1,4-galactosyltransferase mutant M344H-GalT1 complex with 6-sulfo-GlcNAc

PDB-7dva:
Structure of wild type Bt4394, a GH20 family sulfoglycosidase, in complex with 6S-GlcNAc

PDB-7dvb:
D335N variant of Bt4394 in complex with 6SO3-NAG-oxazoline intermediate

PDB-7oz8:
Sulfated host glycan recognition by carbohydrate sulfatases of the human gut microbiota (BT1918_S1_46)

PDB-7p24:
Sulfated host glycan recognition by carbohydrate sulfatases of the human gut microbiota (BT3177_S1_11)

PDB-7wdt:
6-sulfo-beta-D-N-acetylglucosaminidase from Bifidobacterium bifidum in complex with GlcNAc-6S

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