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

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Basic information

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

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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 componentJul 27, 2022
Initial releaseDec 14, 2022
Modify descriptorSep 23, 2023
Modify aromatic flagNov 12, 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 3.385[Fe+]C(=O)[Fe+]1SCNCS1.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+].[C-]#[O+]
OpenEye OEToolkits 2.0.7C1NC[S]2[Fe+]3([S]1[Fe+]2(C3=O)([C-]#N)([C-]#[O+])[C-]#[O+])([C-]#N)[C-]#[O+]

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SMILES CANONICAL

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

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InChI

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

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InChIKey

InChI 1.06HQBPXMLEPWPPEN-UHFFFAOYSA-N

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PDB entries

Showing all 2 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

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