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- ChemComp-HN2: 1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: HN2
NameName: 1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
Synonyms: (1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(phenyl)ethyl]-1,2,8-trihydroxy-indolizidine

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Chemical information

Composition
Formula: C16H21NO4 / Number of atoms: 42 / Formula weight: 291.342 / Formal charge: 0
Others

3ejp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HN2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EJP
History
Create componentSep 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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(c1ccccc1)CC2N3C(C(O)CC2)C(O)C(O)C3
CACTVS 3.341O[CH]1CC[CH](CC(=O)c2ccccc2)N3C[CH](O)[CH](O)[CH]13
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1CC[C@H](CC(=O)c2ccccc2)N3C[C@@H](O)[C@@H](O)[C@@H]13
OpenEye OEToolkits 1.5.0c1ccc(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/C16H21NO4/c18-12-7-6-11(17-9-14(20)16(21)15(12)17)8-13(19)10-4-2-1-3-5-10/h1-5,11-12,14-16,18,20-21H,6-9H2/t11-,12-,14-,15-,16-/m1/s1

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InChIKey

InChI 1.03HEBIMHSFXQMUTK-CCECPURYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3ejp:
Golgi alpha-Mannosidase II in complex with 5-substituted swainsonine analog: (5R)-5-[2'-oxo-2'-(phenyl)ethyl]-swainsonine

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