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- ChemComp-H57: (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: H57
NameName: (3alpha)-[({2-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylpyrrolidin-2-yl]ethyl}amino)methyl]ferrocene
Synonyms: (2S,3S,4R,5S)-2-[N-(methylferrocene)]aminoethyl-5-methylpyrrolidine-3,4-diol

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Chemical information

Composition
Formula: C18H26FeN2O2 / Number of atoms: 49 / Formula weight: 358.256 / Formal charge: 0
Others

4jfv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H57 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JFV
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)CNCCC3NC(C(O)C3O)C
CACTVS 3.385C[CH]1N[CH](CCNCC2=C[CH]([Fe]C3C=CC=C3)C=C2)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6CC1C(C(C(N1)CCNCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1N[C@@H](CCNCC2=C[C@H]([Fe]C3C=CC=C3)C=C2)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6CC1C(C(C(N1)CCNCC2=CC(C=C2)[Fe]C3C=CC=C3)O)O

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InChI

InChI 1.03InChI=1S/C13H21N2O2.C5H5.Fe/c1-9-12(16)13(17)11(15-9)6-7-14-8-10-4-2-3-5-10;1-2-4-5-3-1;/h2-5,9,11-17H,6-8H2,1H3;1-5H;/t9-,11-,12+,13-;;/m0../s1

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InChIKey

InChI 1.03ZWSGRBUXVKPKCO-IMFJELSCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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