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- ChemComp-GU4: 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: GU4
NameName: 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose
Synonyms: 2,3,4,6-tetra-O-sulfonato-alpha-D-glucose; 2,3,4,6-tetra-O-sulfonato-D-glucose; 2,3,4,6-tetra-O-sulfonato-glucose

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Chemical information

Composition
Formula: C6H12O18S4 / Number of atoms: 40 / Formula weight: 500.409 / Formal charge: 0
Others

1tb6

GLC

NT2

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: GU4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1TB6 / Parent comp.: GLC / Replaces: NT2
History
Create componentJun 22, 2004
Modify descriptorJun 4, 2011
Modify nameJun 7, 2011
Modify descriptorJun 7, 2011
Modify identifierJun 7, 2011
Other modificationApr 13, 2020
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify linking typeJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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 12.01OC1OC(COS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(O)=O)C1OS(=O)(=O)O
CACTVS 3.385O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 2.0.7C(C1C(C(C(C(O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
OpenEye OEToolkits 2.0.7C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C6H12O18S4/c7-6-5(24-28(17,18)19)4(23-27(14,15)16)3(22-26(11,12)13)2(21-6)1-20-25(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4+,5-,6+/m1/s1

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InChIKey

InChI 1.03SPIXVQOXHJQNTH-DVKNGEFBSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3,4,6-tetra-O-sulfo-alpha-D-glucopyranose
OpenEye OEToolkits 2.0.7[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-oxidanyl-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

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CONDENSED IUPAC CARBOHYDRATE SYMBOL

GMML 1.0DGlcp[2S,3S,4S,6S]a

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COMMON NAME

GMML 1.02-sulfo-3-sulfo-4-sulfo-6-sulfo-a-D-glucopyranose

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0a-D-Glcp2SO33SO34SO36SO3

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PDB entries

Showing all 2 items

PDB-1sr5:
ANTITHROMBIN-ANHYDROTHROMBIN-HEPARIN TERNARY COMPLEX STRUCTURE

PDB-3k6b:
X-ray crystal structure of the E2 domain of APL-1 from C. elegans, in complex with sucrose octasulfate (SOS)

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