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- ChemComp-SG5: 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyranose -

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Basic information

EntryDatabase: PDB chemical components / ID: SG5
NameName: 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyranose
Synonyms: 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucose; 2,3,4-tri-O-propanoyl-6-O-sulfamoyl-D-glucose;

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Chemical information

Composition
Formula: C15H25NO11S / Number of atoms: 53 / Formula weight: 427.424 / Formal charge: 0
Others

3t83

GLC

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: SG5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T83 / Parent comp.: GLC
History
Create componentAug 19, 2011
Modify atom idAug 30, 2011
Other modificationJul 3, 2020
Modify parent residueJul 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=S(=O)(OCC1OC(O)C(OC(=O)CC)C(OC(=O)CC)C1OC(=O)CC)N
CACTVS 3.370CCC(=O)O[CH]1[CH](O)O[CH](CO[S](N)(=O)=O)[CH](OC(=O)CC)[CH]1OC(=O)CC
OpenEye OEToolkits 1.7.2CCC(=O)OC1C(OC(C(C1OC(=O)CC)OC(=O)CC)O)COS(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370CCC(=O)O[C@H]1[C@@H](O)O[C@H](CO[S](N)(=O)=O)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
OpenEye OEToolkits 1.7.2CCC(=O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC(=O)CC)OC(=O)CC)O)COS(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C15H25NO11S/c1-4-9(17)25-12-8(7-23-28(16,21)22)24-15(20)14(27-11(19)6-3)13(12)26-10(18)5-2/h8,12-15,20H,4-7H2,1-3H3,(H2,16,21,22)/t8-,12-,13+,14-,15+/m1/s1

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InChIKey

InChI 1.03TUQHVAPJYYJQSN-WMNSZERYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3,4-tri-O-propanoyl-6-O-sulfamoyl-alpha-D-glucopyranose
OpenEye OEToolkits 1.7.2[(2R,3R,4S,5R,6S)-6-oxidanyl-4,5-di(propanoyloxy)-2-(sulfamoyloxymethyl)oxan-3-yl] propanoate

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PDB entries

Showing all 1 items

PDB-3t83:
Human Carbonic Anhydrase II in complex with Acetylated Carbohydrate Sulfamates

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