ISDA: 5BVG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ICG

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

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[Mo]2[S-2]3[Fe@@]<-5([Se-2][Fe@@]<-63[S-2]8[Fe]4[S-2]9[Fe@]<-71[S-2]43)[S-2]2%10

InChI: InChI=1S/C.7Fe.Mo.8S.Se/q-4;;;;;;;;;9*-2

InChI Key: PJLRBSKZIVYSSS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C Fe7 Mo S8 Se

Molecular weight: 834.346

Hydrogen Bond Acceptor: 2

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.8S.Se
InChIKey	InChI	1.03	FNMFDDWWTZZVEY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1[Fe]S[Fe@]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[Fe]1S[Fe]67S[Mo]S7
SMILES	CACTVS	3.385	S1[Fe]S[Fe]23S[Fe]4S[Fe]5[Se][Fe](S2)[C]3456[Fe]1S[Fe]67S[Mo]S7
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C12345[Fe@]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)[Se][Fe]52[S]8[Mo]9[S]12
SMILES	OpenEye OEToolkits	1.9.2	C12345[Fe]67S[Fe]18[S]9[Fe]21S[Fe]32[S]6[Fe]3[S]7[Fe]4([S]23)[Se][Fe]52[S]8[Mo]9[S]12