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- ChemComp-H58: (3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: H58
NameName: (3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene
Synonyms: (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol

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Chemical information

Composition
Formula: C20H30FeN2O2 / Number of atoms: 55 / Formula weight: 386.309 / Formal charge: 0
Others

4jfw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H58 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JFW
History
Create componentMar 8, 2013
Other modificationJun 26, 2014
Modify synonymsMar 13, 2021
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 12.01[Fe](C1C=CC=C1)C2C=CC(=C2)CCCNCCC3NC(C(O)C3O)C
CACTVS 3.370C[CH]1N[CH](CCNCCCC2=C[CH]([Fe]C3C=CC=C3)C=C2)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6CC1C(C(C(N1)CCNCCCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1N[C@@H](CCNCCCC2=C[C@@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6CC1C(C(C(N1)CCNCCCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O

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InChI

InChI 1.03InChI=1S/C15H25N2O2.C5H5.Fe/c1-11-14(18)15(19)13(17-11)8-10-16-9-4-7-12-5-2-3-6-12;1-2-4-5-3-1;/h2-3,5-6,11,13-19H,4,7-10H2,1H3;1-5H;/t11-,13-,14+,15-;;/m0../s1

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InChIKey

InChI 1.03UONBANSHCODUCX-RDDIDZLJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3alpha)-[3-({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)propyl]ferrocene
OpenEye OEToolkits 1.7.6cyclopenta-2,4-dien-1-yl-[3-[3-[2-[5-methyl-3,4-bis(oxidanyl)pyrrolidin-2-yl]ethylamino]propyl]cyclopenta-2,4-dien-1-yl]iron

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PDB entries

Showing all 1 items

PDB-4jfw:
Crystal structure of a bacterial fucosidase with iminosugar inhibitor (2S,3S,4R,5S)-2-[N-(propylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol

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