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- ChemComp-BJ1: (1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-dihydroxy-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: BJ1
NameName: (1R,2S)-1-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxypropyl sulfate

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Chemical information

Composition
Formula: C10H20O10S2 / Number of atoms: 42 / Formula weight: 364.39 / Formal charge: 0
Others

3l4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BJ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L4T
History
Create componentJan 14, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem_TPharma / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.352OC[CH](O)[CH](O[S]([O-])(=O)=O)[CH](O)C[S+]1C[CH](O)[CH](O)[CH]1CO
OpenEye OEToolkits 1.7.0C1C(C(C([S+]1CC(C(C(CO)O)OS(=O)(=O)[O-])O)CO)O)O

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SMILES CANONICAL

CACTVS 3.352OC[C@H](O)[C@@H](O[S]([O-])(=O)=O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 1.7.0C1[C@H]([C@@H]([C@H]([S@@+]1C[C@H]([C@@H]([C@H](CO)O)OS(=O)(=O)[O-])O)CO)O)O

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InChI

InChI 1.03InChI=1S/C10H20O10S2/c11-1-5(13)10(20-22(17,18)19)7(15)4-21-3-6(14)9(16)8(21)2-12/h5-16H,1-4H2/t5-,6+,7+,8+,9-,10+,21-/m0/s1

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InChIKey

InChI 1.03RJAPJYRCCYZVIU-BZCOVLGNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(2S,3R,4S)-1-[(1S,2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5-trihydroxy-pentan-3-yl] sulfate

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PDB entries

Showing all 1 items

PDB-3l4t:
Crystal complex of N-terminal Human Maltase-Glucoamylase with BJ2661

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