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- ChemComp-NR3: (1S,2R,3S,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: NR3
NameName: (1S,2R,3S,4S)-1-{(1S)-2-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-1-hydroxyethyl}-2,3,4,5-tetrahydroxypentyl sulfate

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Chemical information

Composition
Formula: C12H24O12S2 / Number of atoms: 50 / Formula weight: 424.442 / Formal charge: 0
Others

3l4x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NR3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L4X
History
Create componentJan 7, 2010
Modify descriptorJun 4, 2011
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

CACTVS 3.352OC[CH](O)[CH](O)[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(C(C(CO)O)O)O)OS(=O)(=O)[O-])O)CO)O)O

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SMILES CANONICAL

CACTVS 3.352OC[C@H](O)[C@H](O)[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]([C@H]([C@H](CO)O)O)O)OS(=O)(=O)[O-])O)CO)O)O

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InChI

InChI 1.03InChI=1S/C12H24O12S2/c13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14/h5-20H,1-4H2/t5-,6+,7+,8+,9-,10-,11+,12+,25-/m0/s1

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InChIKey

InChI 1.03OMKXVFDVAGCPBS-HTOPOKEGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1[(2S,3S,4R,5S,6S)-1-[(1S,2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxy-heptan-3-yl] sulfate

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PDB entries

Showing all 1 items

PDB-3l4x:
Crystal complex of N-terminal Human Maltase-Glucoamylase with NR4-8

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