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- ChemComp-UAP: 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: UAP
NameName: 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid
Synonyms: 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enuronic acid; 4-deoxy-2-O-sulfo-L-threo-hex-4-enuronic acid;

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Chemical information

Composition
Formula: C6H8O9S / Number of atoms: 24 / Formula weight: 256.187 / Formal charge: 0
Others

1bfb

Type: L-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: UAP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1BFB
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationDec 21, 2012
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
External linksUniChem / ChemSpider / DrugBank / 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 12.01O=C(O)C=1OC(O)C(OS(=O)(=O)O)C(O)C=1
CACTVS 3.370O[CH]1OC(=C[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370O[C@@H]1OC(=C[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4+,6+/m0/s1

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InChIKey

InChI 1.03VJIMUKBSNUBECH-YKKSOZKNSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid
OpenEye OEToolkits 1.7.6(2R,3R,4S)-2,4-bis(oxidanyl)-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.0b-D-4-deoxy-GlcpA2SO3

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PDB entries

Showing all 1 items

PDB-5g2t:
BT1596 in complex with its substrate 4,5 unsaturated uronic acid alpha 1,4 D-Glucosamine-2-N, 6-O-disulfate

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