Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0JC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/2C2H8N2.2HI.2Pt/c2*3-1-2-4;;;;/h2*1-4H2;2*1H;;/q;;;;2*+1
2 InChIKey InChI 1.03 XXLKNYJQAYMQHB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 [Pt+]12(NCCN1)I[Pt+]3(I2)NCCN3
4 SMILES CACTVS 3.385 [Pt+]|1|2(|NCCN|1)|I[Pt+]|3(|NCCN|3)I|2
5 SMILES OpenEye OEToolkits 1.7.6 C1C[NH2][Pt+]2([NH2]1)I[Pt+]3(I2)[NH2]CC[NH2]3
6 Canonical SMILES CACTVS 3.385 [Pt+]|1|2(|NCCN|1)|I[Pt+]|3(|NCCN|3)I|2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C1C[NH2][Pt+]2([NH2]1)I[Pt+]3(I2)[NH2]CC[NH2]3