EJ2

NI-FE REDUCED ACTIVE CENTER

Created:	2018-03-23
Last modified:	2018-12-19

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4 entries where EJ2 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	9
Chiral Atom Count	0
Bond Count	8
Aromatic Bond Count	0

2D diagram of EJ2

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Chemical Component Summary
Name	NI-FE REDUCED ACTIVE CENTER
Systematic Name (OpenEye OEToolkits)	(dicyano(oxidaniumylidynemethyl)ferrio)-nickelio-hydrogen(1+)
Formula	C₃ H Fe N₂ Ni O
Molecular Weight	195.591
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	[Ni][H+][Fe](C#N)(C#N)C#[O+]
SMILES	OpenEye OEToolkits	2.0.6	[H+]([Fe](C#N)(C#N)C#[O+])[Ni]
Canonical SMILES	CACTVS	3.385	[Ni][H+][Fe@@](C#N)(C#N)C#[O+]
Canonical SMILES	OpenEye OEToolkits	2.0.6	[H+]([Fe](C#N)(C#N)C#[O+])[Ni]
InChI	InChI	1.03	InChI=1S/2CN.CO.Fe.Ni/c3*1-2;;/q;;+1;;/p+1
InChIKey	InChI	1.03	JIXQCBCEPWXSQU-UHFFFAOYSA-O

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.