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- ChemComp-CFC: 1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE -

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Basic information

EntryDatabase: PDB chemical components / ID: CFC
NameName: 1-carboxy-1'-[(dimethylamino)-carbonyl]ferrocene

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Chemical information

Composition
Formula: C14H15FeNO3 / Number of atoms: 34 / Formula weight: 301.119 / Formal charge: 0
Others

1a3l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CFC / Model coordinates PDB-ID: 1A3L
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 3.341[Fe]|1|2|3|4|5|6|7|8(|[CH]9[CH]|1[CH]|2[C]|3([CH]|49)C(O)=O)|[CH]%10[CH]|5[CH]|6[C]|7([CH]|8%10)C(=O)N(C)C
OpenEye OEToolkits 1.5.0CN(C)C(=O)C12C3[Fe]1456789(C3C4C52)C1C6C7C8(C91)C(=O)O

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SMILES CANONICAL

CACTVS 3.341[Fe]|1|2|3|4|5|6|7|8(|[CH]9[CH]|1[CH]|2[C]|3([CH]|49)C(O)=O)|[CH]%10[CH]|5[CH]|6[C]|7([CH]|8%10)C(=O)N(C)C
OpenEye OEToolkits 1.5.0CN(C)C(=O)C12[C@@H]3[Fe]1456789([C@@H]3[C@H]4[C@H]52)[C@H]1[C@@H]6[C@@H]7C8([C@@H]91)C(=O)O

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InChI

InChI 1.03InChI=1S/C8H10NO.C6H5O2.Fe/c1-9(2)8(10)7-5-3-4-6-7;7-6(8)5-3-1-2-4-5;/h3-6H,1-2H3;1-4H,(H,7,8);

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InChIKey

InChI 1.03QUKRDAUIFVLNSE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-1a3l:
CATALYSIS OF A DISFAVORED REACTION: AN ANTIBODY EXO DIELS-ALDERASE-TSA-INHIBITOR COMPLEX AT 1.95 A RESOLUTION

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