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- ChemComp-ODW: (1~{R},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-8-azabicyclo[3.... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ODW
NameName: (1~{R},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1,2,3-triol
Synonyms: galacto-noeurostegine; GNS

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Chemical information

Composition
Formula: C8H15NO4 / Number of atoms: 28 / Formula weight: 189.209 / Formal charge: 0
Others

6y6s

Type: non-polymer / PDB classification: HETAIN / Three letter code: ODW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y6S
History
Create componentFeb 28, 2020
Modify synonymsJun 5, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / 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 3.385OC[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2
OpenEye OEToolkits 2.0.7C1CC2(C(C(C(C1N2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
OpenEye OEToolkits 2.0.7C1C[C@]2([C@H]([C@H]([C@H]([C@@H]1N2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C8H15NO4/c10-3-4-5-1-2-8(13,9-5)7(12)6(4)11/h4-7,9-13H,1-3H2/t4-,5+,6-,7-,8+/m0/s1

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InChIKey

InChI 1.03NLSPHUUFXPUPJJ-GWVFRZDISA-N

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PDB entries

Showing all 2 items

PDB-6y6s:
Mouse Galactocerebrosidase complexed with galacto-noeurostegine GNS at pH 6.8

PDB-6y6t:
Mouse Galactocerebrosidase complexed with galacto-noeurostegine GNS at pH 4.6

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