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- ChemComp-GC2: 6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: GC2
NameName: 6-acetamido-6-deoxy-castanospermine
Synonyms: N-[(1S,6S,7R,8R,8AR)-1,7,8-TRIHYDROXYOCTAHYDROINDOLIZIN-6-YL]ACETAMIDE

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Chemical information

Composition
Formula: C10H18N2O4 / Number of atoms: 34 / Formula weight: 230.261 / Formal charge: 0
Others

2xj7

Type: non-polymer / Three letter code: GC2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XJ7
History
Create componentJul 2, 2010
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 10.04O=C(NC2C(O)C(O)C1N(CCC1O)C2)C
CACTVS 3.352CC(=O)N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1CC(=O)NC1CN2CCC(C2C(C1O)O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C10H18N2O4/c1-5(13)11-6-4-12-3-2-7(14)8(12)10(16)9(6)15/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7-,8+,9+,10+/m0/s1

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InChIKey

InChI 1.03IHKWXDCSAKJQKM-SRQGCSHVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,6S,7R,8R,8aR)-1,7,8-trihydroxyoctahydroindolizin-6-yl]acetamide
OpenEye OEToolkits 1.6.1N-[(1S,4S,6S,7R,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]ethanamide

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PDB entries

Showing all 6 items

PDB-2xj7:
BtGH84 in complex with 6-acetamido-6-deoxy-castanospermine

PDB-3suw:
Crystal structure of beta-hexosaminidase from Paenibacillus sp. TS12 in complex with NHAc-CAS

PDB-4c7f:
Structure and activity of the GH20 beta-N-acetylhexosaminidase from Streptomyces coelicolor A3(2)

PDB-5bxs:
LNBase in complex with LNB-NHAcCAS

PDB-8qb6:
Dispersin from Terribacillus saccharophilus DispTs2

PDB-8qce:
Dispersin from Lactiplantibacillus paraplantarum DispLp

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