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

Basic information

• Entry: Database: PDB chemical components / ID: MHX
• Name: Name: Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-co form)

Chemical information

Composition

Formula: C₈H₅Fe₂N₃O₄S₂ / Number of atoms: 24 / Formula weight: 382.963 / Formal charge: 0

Others

8aio

Type: non-polymer / PDB classification: HETAIN / Three letter code: MHX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AIO

History

Create component	Jul 27, 2022
Initial release	Dec 14, 2022
Modify descriptor	Sep 23, 2023
Modify aromatic flag	Nov 12, 2023

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: [Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+].[C-]#[O+]
• OpenEye OEToolkits 2.0.7: C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#[O+])[C-]#[O+])([C-]#N)[C-]#[O+]

SMILES CANONICAL

• CACTVS 3.385: [Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+].[C-]#[O+]
• OpenEye OEToolkits 2.0.7: C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#[O+])[C-]#[O+])([C-]#N)[C-]#[O+]

InChI

• InChI 1.06: InChI=1S/C2H5NS2.2CN.4CO.2Fe/c4-1-3-2-5;6*1-2;;/h3H,1-2H2;;;;;;;;/q;2*-1;;;;;2*+1

InChIKey

• InChI 1.06: HQBPXMLEPWPPEN-UHFFFAOYSA-N

PDB entries

Showing all 4 items

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

PDB-8aln:
CO-bound [FeFe]-hydrogenase I from Clostridium pasteurianum (CpI) at 1.34 Angstrom

PDB-8ru6:
Desulfovibrio desulfuricans [FeFe]-hydrogenase variant with both subunits linked by a 4 amino acid linker peptide derived from CpI of Clostridium pasteurianum

PDB-8ru7:
Desulfovibrio desulfuricans [FeFe]-hydrogenase variant with both subunits linked by a 13 amino acid linker peptide derived from CpI of Clostridium pasteurianum