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- ChemComp-B9F: [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: B9F
NameName: [(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron

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Chemical information

Composition
Formula: C20H26FeN2O2S / Number of atoms: 52 / Formula weight: 414.343 / Formal charge: 0
Others

5hlm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HLM
History
Create componentJan 18, 2016
Initial releaseJan 18, 2017
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 3.385[Fe].O[CH](CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C3CCCC3.C4CCCC4
OpenEye OEToolkits 2.0.4C1C2C(C(S1)CCCCC(C34C5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O)N2

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SMILES CANONICAL

CACTVS 3.385[Fe].O[C@@H](CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C3CCCC3.C4CCCC4
OpenEye OEToolkits 2.0.4C1[C@H]2[C@@H]([C@@H](S1)CCCC[C@@H](C34C5[Fe]3678913(C5C6C74)C4C8C9C1C34)O)NC(=O)N2

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InChI

InChI 1.03InChI=1S/C15H21N2O2S.C5H5.Fe/c18-12(10-5-1-2-6-10)7-3-4-8-13-14-11(9-20-13)16-15(19)17-14;1-2-4-5-3-1;/h1-2,5-6,11-14,18H,3-4,7-9H2,(H2,16,17,19);1-5H;/t11-,12-,13-,14-;;/m0../s1

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InChIKey

InChI 1.03ZYEYPNBFMRLUKC-MIZLAOAMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-1-[1-hydroxy-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl]cyclopentadienyl}iron
OpenEye OEToolkits 2.0.4(3~{a}~{S},4~{S},6~{a}~{R})-4-[(5~{S})-5-ferrocen-1-yl-5-oxidanyl-pentyl]-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-2-one

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PDB entries

Showing all 1 items

PDB-5hlm:
Crystal structure of avidin complex with a ferrocene biotin derivative

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