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- ChemComp-LG9: (1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZI... -

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Basic information

EntryDatabase: PDB chemical components / ID: LG9
NameName: (1R,2R,3R,6R,7R,7ar)-3,7-bis(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6-triol
Synonyms: CASUARINE ANALOGUE

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Chemical information

Composition
Formula: C9H17NO5 / Number of atoms: 32 / Formula weight: 219.235 / Formal charge: 0
Others

2wyn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LG9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WYN
History
Create componentNov 17, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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(C1N(C(C(O)C1O)CO)C2)CO
CACTVS 3.352OC[CH]1[CH](O)CN2[CH](CO)[CH](O)[CH](O)[CH]12
OpenEye OEToolkits 1.6.1C1C(C(C2N1C(C(C2O)O)CO)CO)O

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SMILES CANONICAL

CACTVS 3.352OC[C@@H]1[C@@H](O)CN2[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
OpenEye OEToolkits 1.6.1C1[C@@H]([C@H]([C@H]2[N@@]1[C@@H]([C@H]([C@@H]2O)O)CO)CO)O

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InChI

InChI 1.03InChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1

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InChIKey

InChI 1.03WQQQECZSNNTNJJ-FJYMVOSHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,3R,6R,7R,7aR)-3,7-bis(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6-triol
OpenEye OEToolkits 1.6.1(1R,2R,3R,4R,6R,7R,8R)-3,7-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol

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PDB entries

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PDB-2wyn:
Structure of family 37 trehalase from Escherichia coli in complex with a casuarine-6-O-a-D-glucoside analogue

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