ISDA: 9IYN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XCC

IUPAC Name: FE(4)-NI(1)-S(4) CLUSTER

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [SH]1[Fe]2[S]3[Ni][S]4[Fe]1[S]2[Fe]34

InChI: InChI=1S/3Fe.Ni.HS.3S/h;;;;1H;;;

InChI Key: XNPPFADMHMHVQN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: Fe4 Ni S4

Molecular weight: 410.333

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	1$l^{3},3$l^{3},5$l^{3},7$l^{3}-tetrathia-4$l^{2}-nickela-2$l^{3},6$l^{3},8$l^{3}-triferratetracyclo[4.2.0.0^{2,5}.0^{3,8}]octan-7-yliron

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/4Fe.Ni.4S
InChIKey	InChI	1.06	QGLWBXDZIHZONR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1
SMILES	CACTVS	3.385	[Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[S]1([Fe]2[S]3[Fe]1[S]4[Fe]3[S]2[Ni]4)[Fe]
SMILES	OpenEye OEToolkits	3.1.0.0	[S]1([Fe]2[S]3[Fe]1[S]4[Fe]3[S]2[Ni]4)[Fe]

Chemical Database Mapping

Database	Reference ID
ChEBI	47739