Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ICS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C.7Fe.Mo.9S
2 InChIKey InChI 1.03 DDQFAOMIVKLFON-UHFFFAOYSA-N
3 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
4 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
5 Canonical 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
6 Canonical 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