Structural Complex
Chemical ID: CFN
IUPAC Name: FE(7)-MO-S(9)-N CLUSTER
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: [S-2]1[Fe@]23<-[N-3]4567->[Fe@@]89[S-2][Fe@]<-4%10[S-2]4[Mo]%11[S-2]([Fe@]<-514)[Fe@@]<-6([S-2][Fe@]<-71[S-2]2[Fe]([S-2]38)[S-2]91)[S-2]%11%10
InChI: InChI=1S/7Fe.Mo.N.9S/q;;;;;;;;-3;9*-2
InChI Key: AXKVEIBZWMLEEF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: Fe7 Mo N S9
Molecular weight: 789.447
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 0
Rotatable Bonds: 0
Heavy Atoms: 18
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 4,6$l^{3},8$l^{3},10$l^{3},12,14$l^{3},16$l^{3},17,18$l^{3}-nonathia-2$l^{6}-aza-1$l^{4},3$l^{4},5$l^{4},7$l^{3},9$l^{4},11$l^{4},13$l^{4}-heptaferra-15$l^{3}-molybdatridecacyclo[7.7.1.1^{1,3}.0^{2,5}.0^{2,9}.0^{2,11}.0^{2,13}.0^{3,14}.0^{5,8}.0^{6,11}.0^{7,10}.0^{13,16}.0^{15,18}]octadecane
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/7Fe.Mo.N.9S
InChIKey InChI 1.06 OSSJGSCTDHHOOW-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [N-5].S1[Fe]S[Mo]S[Fe]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2
SMILES CACTVS 3.385 [N-5].S1[Fe]S[Mo]S[Fe]2S[Fe]S[Fe]S[Fe](S[Fe]1)S[Fe]S2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 N12345[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[Mo]9[S]12
SMILES OpenEye OEToolkits 3.1.0.0 N12345[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[Mo]9[S]12
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