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- ChemComp-BTF: iron(II) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: BTF
NameName: iron(ii) tetracyano-5-(2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid (4'-methyl-[2,2']bipyridinyl-4-ylmethyl)-amide

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Chemical information

Composition
Formula: C26H27FeN9O2S / Number of atoms: 66 / Formula weight: 585.462 / Formal charge: 0
Others

3fdc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BTF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FDC / Ambiguous flag: Yes
History
Create componentMar 5, 2009
Modify descriptorSep 23, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccnc(c1)c2cc(CNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)ccn2.N#C[Fe](C#N)(C#N)C#N
OpenEye OEToolkits 2.0.7CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCCC4C5C(CS4)NC(=O)N5

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SMILES CANONICAL

CACTVS 3.385Cc1ccnc(c1)c2cc(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)ccn2.N#C[Fe](C#N)(C#N)C#N
OpenEye OEToolkits 2.0.7CC1=CC=[N]2C(=C1)C3=CC(=CC=[N]3[Fe]2(C#N)(C#N)(C#N)C#N)CNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5

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InChI

InChI 1.06InChI=1S/C22H27N5O2S.4CN.Fe/c1-14-6-8-23-16(10-14)17-11-15(7-9-24-17)12-25-20(28)5-3-2-4-19-21-18(13-30-19)26-22(29)27-21;4*1-2;/h6-11,18-19,21H,2-5,12-13H2,1H3,(H,25,28)(H2,26,27,29);;;;;/t18-,19-,21-;;;;;/m0...../s1

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InChIKey

InChI 1.06ITCQNDJKWHDZGL-HIIDOUEDSA-N

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PDB entries

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PDB-3fdc:
Crystal Structure of Avidin

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