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- ChemComp-3CU: CASUARINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 3CU
NameName: casuarine
Synonyms: (1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol

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Chemical information

Composition
Formula: C8H15NO5 / Number of atoms: 29 / Formula weight: 205.208 / Formal charge: 0
Others

2jjb

Type: non-polymer / Three letter code: 3CU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JJB
History
Create componentMar 28, 2008
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

ACDLabs 10.04OC2C(O)C1N(C(C(O)C1O)CO)C2
CACTVS 3.341OC[CH]1[CH](O)[CH](O)[CH]2[CH](O)[CH](O)CN12
OpenEye OEToolkits 1.5.0C1C(C(C2N1C(C(C2O)O)CO)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)O)O

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InChI

InChI 1.03InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03AXTGOJVKRHFYBT-XAZAIFFQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,3R,6S,7S,7aR)-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
OpenEye OEToolkits 1.5.0(1R,2R,3R,4S,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol

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PDB entries

Showing all 2 items

PDB-2jjb:
Family 37 trehalase from Escherichia coli in complex with casuarine-6- O-alpha-glucopyranose

PDB-3ctt:
Crystal complex of N-terminal Human Maltase-Glucoamylase with Casuarine

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