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- ChemComp-HN6: (1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindoliz... -

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Basic information

EntryDatabase: PDB chemical components / ID: HN6
NameName: (1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol
Synonyms: (1S,2R,5R,8R,8aR)-5-[2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine

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Chemical information

Composition
Formula: C20H31NO3 / Number of atoms: 55 / Formula weight: 333.465 / Formal charge: 0
Others

3ejt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HN6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EJT
History
Create componentSep 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / PubChem / ZINC / 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 10.04OC1CCC(N2C1C(O)C(O)C2)CCc3ccc(cc3)C(C)(C)C
CACTVS 3.341CC(C)(C)c1ccc(CC[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)c1ccc(cc1)CCC2CCC(C3N2CC(C3O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1ccc(CC[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1
OpenEye OEToolkits 1.5.0CC(C)(C)c1ccc(cc1)CC[C@@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O

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InChI

InChI 1.03InChI=1S/C20H31NO3/c1-20(2,3)14-7-4-13(5-8-14)6-9-15-10-11-16(22)18-19(24)17(23)12-21(15)18/h4-5,7-8,15-19,22-24H,6,9-12H2,1-3H3/t15-,16-,17-,18-,19-/m1/s1

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InChIKey

InChI 1.03QXPSLCODOUKVQZ-FVVUREQNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]octahydroindolizine-1,2,8-triol
OpenEye OEToolkits 1.5.0(1S,2R,4S,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol

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PDB entries

Showing all 1 items

PDB-3ejt:
Golgi alpha-Mannosidase II in complex with 5-substituted swainsonine analog:(5R)-5-[2'-(4-tert-butylphenyl)ethyl]-swainsonine

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