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- ChemComp-NSG: (2S,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-he... -

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Basic information

EntryDatabase: PDB chemical components / ID: NSG
NameName: (2S,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol

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Chemical information

Composition
Formula: C8H15NO4S / Number of atoms: 29 / Formula weight: 221.274 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NSG / Ideal coordinates details: Corina
History
Create componentJun 30, 2015
Initial releaseSep 23, 2015
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385C[CH]1N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
OpenEye OEToolkits 1.7.6CC1NC2C(C(C(OC2S1)CO)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.7.6C[C@H]1N[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2S1)CO)O)O

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InChI

InChI 1.03InChI=1S/C8H15NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h3-12H,2H2,1H3/t3-,4+,5+,6-,7+,8+/m0/s1

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InChIKey

InChI 1.03XWPUWEBFKDEDIF-JMHNFOGYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S,3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-methyl-2,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-d][1,3]thiazole-6,7-diol

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PDB entries

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PDB-5a6k:
GH20C, Beta-hexosaminidase from Streptococcus pneumoniae in complex with Gal-NGT

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