ISDA: 1WUH

Structural Complex

Chemical ID: NFC

IUPAC Name: NI-FE ACTIVE CENTER A-FORM

Formal Charge: ?

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C3 H Fe N Ni O4

Molecular weight: 229.583

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	bis(carbon monooxido-1kappaC)(cyanido-1kappaC)(mu-dioxidan-1-ido-1kappaO~1~:2kappaO~1~)ironnickel(2+)
OpenEye OEToolkits	3.1.0.0	cyano-[nickelio(oxidanyl)-$l^{3}-oxidanyl]-bis(oxidaniumylidynemethyl)iron

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O+]#C[Fe](C#N)(C#[O+])O([Ni])O
InChI	InChI	1.06	InChI=1S/CN.2CO.Fe.Ni.HO2/c31-2;;;1-2/h;;;;;1H/q;2+1;;;
InChIKey	InChI	1.06	OXEMTOOXEJABPY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OO[Ni].N#C[Fe](C#[O+])C#[O+]
SMILES	CACTVS	3.385	OO[Ni].N#C[Fe](C#[O+])C#[O+]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C(#N)[Fe](C#[O+])(C#[O+])O(O)[Ni]
SMILES	OpenEye OEToolkits	3.1.0.0	C(#N)[Fe](C#[O+])(C#[O+])O(O)[Ni]