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- ChemComp-VHR: Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide c... -

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Basic information

EntryDatabase: PDB chemical components / ID: VHR
NameName: Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-cn form)

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Chemical information

Composition
Formula: C8H5Fe2N4O3S2 / Number of atoms: 24 / Formula weight: 380.97 / Formal charge: -1
Others

8aj6

Type: non-polymer / PDB classification: HETAIN / Three letter code: VHR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AJ6
History
Create componentMar 6, 2023
Initial releaseMar 15, 2023
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 3.385O=C1[Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+]
OpenEye OEToolkits 2.0.7C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#N)[C-]#[O+])([C-]#N)[C-]#[O+]

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SMILES CANONICAL

CACTVS 3.385O=C1[Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+]
OpenEye OEToolkits 2.0.7C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#N)[C-]#[O+])([C-]#N)[C-]#[O+]

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InChI

InChI 1.06InChI=1S/C2H5NS2.3CN.3CO.2Fe/c4-1-3-2-5;6*1-2;;/h3H,1-2H2;;;;;;;;/q;3*-1;;;;2*+1

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InChIKey

InChI 1.06HYISCADUGULYSY-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-8aj6:
cyanide-bound [FeFe]-hydrogenase I from Clostridium pasteurianum (CpI)

PDB-8ap2:
cyanide-bound [FeFe]-hydrogenase I from Clostridium pasteurianum (CpI) at 1.39 Angstrom

PDB-8bj7:
Desulfovibrio desulfuricans FeFe Hydrogenase C178A mutant in Hinact-like state

PDB-8bj8:
Desulfovibrio desulfuricans FeFe Hydrogenase C178A mutant in Htrans-like state

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