ISDA: 1FP4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CLP

IUPAC Name: FE-S CLUSTER

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [S-2]12[Fe]3[S-2]4[Fe]1[S@OH21-]1(->[Fe]2[S-2]3[Fe]<-14)[S@OH5-]12[Fe]3[S-2]4[Fe]5[S-2]3[Fe]<-1[S-2]5[Fe]<-24

InChI: InChI=1S/8Fe.S2.6S/c;;;;;;;;1-2;;;;;;/q;;;;;;;;7*-2

InChI Key: FNWBTOOSXUCMRF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: Fe8 S8

Molecular weight: 703.280

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/8Fe.S2.6S/c;;;;;;;;1-2;;;;;;
InChIKey	InChI	1.06	MJXAKWFPOPRKKV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1[Fe]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[Fe]3S[Fe]4
SMILES	CACTVS	3.385	S1[Fe]S[Fe]2S[Fe][S]2([Fe]1)[S]34[Fe]S[Fe]S[Fe]3S[Fe]4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[S]12[Fe]3[S]4[Fe]1S5([Fe]2[S]3[Fe]45)S67[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71
SMILES	OpenEye OEToolkits	2.0.7	[S]12[Fe]3[S]4[Fe]1S5([Fe]2[S]3[Fe]45)S67[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71