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- ChemComp-X09: AMINO-AUSTRALINE -

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Basic information

EntryDatabase: PDB chemical components / ID: X09
NameName: amino-australine
Synonyms: (1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-TRIOL

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Chemical information

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

2x09

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X09 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X09
History
Create componentDec 7, 2009
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04OC2C1N(C(C(O)C1O)CN)CC2
CACTVS 3.352NC[CH]1[CH](O)[CH](O)[CH]2[CH](O)CCN12
OpenEye OEToolkits 1.6.1C1CN2C(C(C(C2C1O)O)O)CN

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SMILES CANONICAL

CACTVS 3.352NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12
OpenEye OEToolkits 1.6.1C1C[N@]2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)CN

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InChI

InChI 1.03InChI=1S/C8H16N2O3/c9-3-4-7(12)8(13)6-5(11)1-2-10(4)6/h4-8,11-13H,1-3,9H2/t4-,5+,6-,7-,8-/m1/s1

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InChIKey

InChI 1.03RTYGUSZVNGAYPW-OZRXBMAMSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2x09:
Inhibition of the exo-beta-D-glucosaminidase CsxA by a glucosamine- configured castanospermine and an amino-australine analogue

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