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- ChemComp-HN7: 1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctah... -

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Basic information

EntryDatabase: PDB chemical components / ID: HN7
NameName: 1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
Synonyms: (1S,2R,5S,8R,8aR)-5-[2'-oxo-2'-(4-tert-butylphenyl)ethyl]-1,2,8-trihydroxy-indolizidine

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Chemical information

Composition
Formula: C20H29NO4 / Number of atoms: 54 / Formula weight: 347.449 / Formal charge: 0
Others

3eju

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HN7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EJU
History
Create componentSep 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C(O)C(O)C3
CACTVS 3.341CC(C)(C)c1ccc(cc1)C(=O)C[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23
OpenEye OEToolkits 1.5.0CC(C)(C)c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)(C)c1ccc(cc1)C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23
OpenEye OEToolkits 1.5.0CC(C)(C)c1ccc(cc1)C(=O)C[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/C20H29NO4/c1-20(2,3)13-6-4-12(5-7-13)16(23)10-14-8-9-15(22)18-19(25)17(24)11-21(14)18/h4-7,14-15,17-19,22,24-25H,8-11H2,1-3H3/t14-,15+,17+,18+,19+/m0/s1

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InChIKey

InChI 1.03PKZGDTMZYSPKOW-ZPKKHLQPSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
OpenEye OEToolkits 1.5.02-[(1S,2R,4S,5S,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]-1-(4-tert-butylphenyl)ethanone

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PDB entries

Showing all 1 items

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

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