Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YXZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H20N4.ClH.Ru/c16-10-4-1-7-13-19(14-8-2-5-11-17-14)15-9-3-6-12-18-15;;/h2-3,5-6,8-9,11-12H,1,4,7,10,13,16H2;1H;/q;;+1/p-1
2 InChIKey InChI 1.03 IIQHAXSUPAXJMA-UHFFFAOYSA-M
3 SMILES ACDLabs 12.01 Cl[Ru]3n1ccccc1N(c2n3cccc2)CCCCCN
4 SMILES CACTVS 3.370 NCCCCCN1c2ccccn2|[Ru](Cl)|n3ccccc13
5 SMILES OpenEye OEToolkits 1.7.6 C1=CC=[N]2C(=C1)N(C3=[N]([Ru]2Cl)C=CC=C3)CCCCCN
6 Canonical SMILES CACTVS 3.370 NCCCCCN1c2ccccn2|[Ru](Cl)|n3ccccc13
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1=CC=[N]2C(=C1)N(C3=[N]([Ru]2Cl)C=CC=C3)CCCCCN