ISDA: 5BVH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ICH

IUPAC Name: iron-sulfur-molybdenum cluster with interstitial carbon with selenium incorporated

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [Se-2]1[Fe@]23<-[C-4]4567->[Fe@@]89[Se-2][Fe@]<-4%10[S-2]4[Mo]%11[S-2]([Fe@]<-514)[Fe@@]<-6([Se-2][Fe@]<-71[S-2]2[Fe]([S-2]38)[S-2]91)[S-2]%11%10

InChI: InChI=1S/C.7Fe.Mo.6S.3Se/q-4;;;;;;;;;9*-2

InChI Key: FFFHNULLOGIFML-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C Fe7 Mo S6 Se3

Molecular weight: 928.136

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C.7Fe.Mo.6S.3Se
InChIKey	InChI	1.03	WTYUMBSEMHMDAI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1[Fe]S[Fe@@]23S[Fe]4[Se][Fe]5S[Fe@@]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7
SMILES	CACTVS	3.385	S1[Fe]S[Fe]23S[Fe]4[Se][Fe]5S[Fe]67S[Mo]S[Fe]([Se]2)[C]3456[Fe]1[Se]7
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C12345[Fe]67[S]8[Fe]19[S]1[Fe]8[S]6[Fe]21[Se][Fe]31[S]2[Fe]4([Se]7)[S]3[Fe]5([S]1[Mo]32)[Se]9
SMILES	OpenEye OEToolkits	1.9.2	C12345[Fe]67[S]8[Fe]19[S]1[Fe]8[S]6[Fe]21[Se][Fe]31[S]2[Fe]4([Se]7)[S]3[Fe]5([S]1[Mo]32)[Se]9

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