Structural Complex
Chemical ID: D6N
IUPAC Name: FeV
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: [NH]1[Fe@]23<-[C]4567->[Fe]8[S]2[V]2[S]8[Fe@]<-4([S][Fe@@]<-54[S]5[Fe]8[S]([Fe]<-65)[Fe@]<-71[S]84)[S]23
InChI: InChI=1S/C.7Fe.HN.7S.V/h;;;;;;;;1H;;;;;;;;
InChI Key: YNVNIECPQFRAMK-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C H Fe7 N S7 V
Molecular weight: 693.337
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 1
Rotatable Bonds: 0
Heavy Atoms: 17
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C.7Fe.HN.7S.V/h;;;;;;;;1H;;;;;;;;
InChIKey InChI 1.06 YNVNIECPQFRAMK-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 N1[Fe]2S[V]3S[Fe][C]2456[Fe]1S[Fe]4S[Fe]S[Fe]5S[Fe]6S3
SMILES CACTVS 3.385 N1[Fe]2S[V]3S[Fe][C]2456[Fe]1S[Fe]4S[Fe]S[Fe]5S[Fe]6S3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C12345[Fe]6[S]7[Fe]18N[Fe]29[S]1[Fe]3[S]2[Fe]1[S]9[Fe]42S[Fe]51[S]6[V]7[S]81
SMILES OpenEye OEToolkits 3.1.0.0 C12345[Fe]6[S]7[Fe]18N[Fe]29[S]1[Fe]3[S]2[Fe]1[S]9[Fe]42S[Fe]51[S]6[V]7[S]81
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