ISDA: 7JRF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ICE

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

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [S-2]1[Fe@]23<-[C-4]4567->[Fe]8[S-2]9[Fe]%10[S-2]8[Fe@]<-41[S-2]%10[Fe@@]<-59[S-2][Fe@]<-61[S-2]4[Fe]<-7[S-2]2[Mo]4[S-2]31

InChI: InChI=1S/C.7Fe.Mo.8S/q-4;;;;;;;;;8*-2

InChI Key: XGJURXLLAFKKEZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C Fe7 Mo S8

Molecular weight: 755.386

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C.7Fe.Mo.8S
InChIKey	InChI	1.03	BJBPMDQXUSSDMI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1\|2[Fe]\|3S4\|[Fe]15S[Fe]67S8\|[Fe]9S%10\|[Mo]8S6\|[Fe]%10%11S[Fe@]4%12S\|3[Fe]\|2[C]579%11%12
SMILES	CACTVS	3.385	S1\|2[Fe]\|3S4\|[Fe]15S[Fe]67S8\|[Fe]9S%10\|[Mo]8S6\|[Fe]%10%11S[Fe]4%12S\|3[Fe]\|2[C]579%11%12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C12345[Fe]6[S]7[Fe]18S[Fe]29[S]1[Fe]3[S]2[Fe]4([S]9[Mo]12)S[Fe]51[S]6[Fe]7[S]81
SMILES	OpenEye OEToolkits	1.7.6	C12345[Fe]6[S]7[Fe]18S[Fe]29[S]1[Fe]3[S]2[Fe]4([S]9[Mo]12)S[Fe]51[S]6[Fe]7[S]81