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- ChemComp-3LJ: 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: 3LJ
NameName: 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose
Synonyms: N-acetyl-6-O-sulfo-alpha-D-glucosamine; 2-amino-2-deoxy-6-O-sulfo-alpha-D-glucose;

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Chemical information

Composition
Formula: C6H13NO8S / Number of atoms: 29 / Formula weight: 259.234 / Formal charge: 0
Others

4r9j

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: 3LJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R9J
History
Create componentSep 12, 2014
Initial releaseNov 5, 2014
Other modificationJul 3, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 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=S(=O)(O)OCC1OC(O)C(N)C(O)C1O
CACTVS 3.385N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385N[C@H]1[C@@H](O)O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

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InChIKey

InChI 1.03MTDHILKWIRSIHB-UKFBFLRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-2-deoxy-6-O-sulfo-alpha-D-glucopyranose
OpenEye OEToolkits 1.7.6[(2R,3S,4R,5R,6S)-5-azanyl-3,4,6-tris(oxidanyl)oxan-2-yl]methyl hydrogen sulfate

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DGlcpN[6S]a

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COMMON NAME

GMML 1.06-sulfo-a-D-glucopyranose-osamine

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0a-D-GlcpN6SO3

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PDB entries

Showing all 1 items

PDB-4r9j:
L-ficolin complexed to glucosamine-6-sulfate

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