ISDA: 5VQ3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ICS

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@@]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/C.7Fe.Mo.9S/q-4;;;;;;;;;9*-2

InChI Key: TUTQRWWXMPZHKZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C Fe7 Mo S9

Molecular weight: 787.451

Hydrogen Bond Acceptor: 3

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.9S
InChIKey	InChI	1.03	DDQFAOMIVKLFON-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	S1\|2[Fe]\|3S4\|[Fe]15S[Fe]67S\|8[Mo]9\|S%10[Fe]%11\|8S[Fe]%12\|2S\|3[Fe]4%13S[Fe]%10(\|S69)[C]57%11%12%13
SMILES	CACTVS	3.370	S1\|2[Fe]\|3S4\|[Fe]15S[Fe]67S\|8[Mo]9\|S%10[Fe]%11\|8S[Fe]%12\|2S\|3[Fe]4%13S[Fe]%10(\|S69)[C]57%11%12%13
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	C12345[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	1.7.2	C12345[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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