ISDA: 6UG0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ICZ

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

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [S-2]12[Fe]3[S-2]4[Fe]1<-[C-4]156(->[Fe]2[S-2]3[Fe]<-14)->[Fe]1[S-2]2[Fe]<-5[S-2]3[Fe]<-6[S-2]1[Mo]23

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

InChI Key: KFCKTYOITZUCPY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C Fe7 Mo S7

Molecular weight: 723.321

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C.7Fe.Mo.7S
InChIKey	InChI	1.03	BCCRTSRPWONJBV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1[Fe]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([Fe]1)[Fe]S5
SMILES	CACTVS	3.385	S1[Fe]S[Fe]2S[Fe]3S[Fe]4S[Mo]5S[Fe][C]234([Fe]1)[Fe]S5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C12345[Fe]6[S]7[Fe]1[S]8[Fe]7[S]6[Fe]28S[Fe]39[S]1[Fe]4[S]2[Fe]5[S]9[Mo]21
SMILES	OpenEye OEToolkits	2.0.7	C12345[Fe]6[S]7[Fe]1[S]8[Fe]7[S]6[Fe]28S[Fe]39[S]1[Fe]4[S]2[Fe]5[S]9[Mo]21