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- ChemComp-H79: [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: H79
NameName: [(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron

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Chemical information

Composition
Formula: C20H15FeN4O2 / Number of atoms: 42 / Formula weight: 399.204 / Formal charge: 0
Others

5hdr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H79 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HDR
History
Create componentJan 13, 2016
Initial releaseFeb 3, 2016
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

CACTVS 3.385C[CH]1N[CH]([CH](O)[CH]1O)c2cn(CC=CC3([Fe])CCCC3)nn2.C4CCCC4
OpenEye OEToolkits 2.0.4CC1C(C(C(N1)c2cn(nn2)CC=CC34[C]5[Fe]3678912([C]5[C]6[C]74)[C]3[C]8[C]9[C]1[C]23)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(C\C=C\C3([Fe])CCCC3)nn2.C4CCCC4
OpenEye OEToolkits 2.0.4C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)C/C=C/C34[C]5[Fe]3678912([C]5[C]6[C]74)[C]3[C]8[C]9[C]1[C]23)O)O

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InChI

InChI 1.03InChI=1S/C15H19N4O2.C5H5.Fe/c1-10-14(20)15(21)13(16-10)12-9-19(18-17-12)8-4-7-11-5-2-3-6-11;1-2-4-5-3-1;/h2-7,9-10,13-16,20-21H,8H2,1H3;1-5H;/b7-4+;;/t10-,13-,14+,15-;;/m0../s1

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InChIKey

InChI 1.03FQODPMWJAJVXMD-YCHRPOLYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,5-eta)-1-{3-[4-(3,4-dihydroxy-5-methylpyrrolidin-2-yl)-1H-1,2,3-triazol-1-yl]prop-1-en-1-yl}cyclopentadienyl]iron

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PDB entries

Showing all 1 items

PDB-5hdr:
Crystal structure of a bacterial fucosidase with iminocyclitol (2S,3S,4R,5S)-3,4-dihydroxy-2-ethynyl-5-methylpyrrolidine

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