Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IDM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
2 InChIKey InChI 1.03 LPAGFVYQRIESJQ-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 c1cccc2c1CCN2
4 SMILES CACTVS 3.341 C1Cc2ccccc2N1
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)CCN2
6 Canonical SMILES CACTVS 3.341 C1Cc2ccccc2N1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)CCN2