ISDA: 9I0H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: S5Q

IUPAC Name: FeFe cofactor

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [S-2]1[Fe@]23<-[C-4]4567->[Fe@]89[S-2][Fe@]<-4%10[S-2]2[Fe]2[S-2]3[Fe@@]<-5([S-2][Fe@@]<-63[S-2]8[Fe]4[S-2]9[Fe@]<-71[S-2]43)[S-2]2%10

InChI: InChI=1S/C.8Fe.9S/q-4;;;;;;;;;9*-2

InChI Key: RZAWEKBHBXWUHS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C Fe8 S9

Molecular weight: 747.356

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C.8Fe.9S/q+2;;;;;;;;;;;;6*-1
InChIKey	InChI	1.06	ARHQIUGQOSHZFD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1[Fe]23[S-]4[Fe]5[S-]2[Fe]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]57
SMILES	CACTVS	3.385	S1[Fe]23[S-]4[Fe]5[S-]2[Fe]67S[Fe]89[S-]%10[Fe]%11[S-]%12[Fe]1%10[C++]368%13[Fe]4(S[Fe]%12%13[S-]9%11)[S-]57
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[C+2]12345[Fe]67S[Fe]18[S-]9[Fe]21S[Fe]32[S-]6[Fe]3[S-]7[Fe]4([S-]23)S[Fe]52[S-]8[Fe]9[S-]12
SMILES	OpenEye OEToolkits	3.1.0.0	[C+2]12345[Fe]67S[Fe]18[S-]9[Fe]21S[Fe]32[S-]6[Fe]3[S-]7[Fe]4([S-]23)S[Fe]52[S-]8[Fe]9[S-]12