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- ChemComp-X05: AMINO-CASTANOSPERMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: X05
NameName: amino-castanospermine
Synonyms: (1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL

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Chemical information

Composition
Formula: C8H16N2O3 / Number of atoms: 29 / Formula weight: 188.224 / Formal charge: 0
Others

2x05

Type: non-polymer / PDB classification: HETAIN / Three letter code: X05 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X05
History
Create componentDec 5, 2009
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 10.04OC1CCN2C1C(O)C(O)C(N)C2
CACTVS 3.352N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1C1CN2CC(C(C(C2C1O)O)O)N

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SMILES CANONICAL

CACTVS 3.352N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.6.1C1C[N@@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)N

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InChI

InChI 1.03InChI=1S/C8H16N2O3/c9-4-3-10-2-1-5(11)6(10)8(13)7(4)12/h4-8,11-13H,1-3,9H2/t4-,5-,6+,7+,8+/m0/s1

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InChIKey

InChI 1.03LKBIVYWSUHFIBP-TVNFTVLESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,6S,7R,8R,8aR)-6-aminooctahydroindolizine-1,7,8-triol
OpenEye OEToolkits 1.6.1(1S,4R,6S,7R,8R,8aR)-6-amino-1,2,3,5,6,7,8,8a-octahydroindolizine-1,7,8-triol

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PDB entries

Showing all 1 items

PDB-2x05:
Inhibition of the exo-beta-D-glucosaminidase CsxA by a glucosamine- configured castanospermine and an amino-australine analogue

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