Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TE5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H11N3O/c1-15-10-7-9(13-11(12)14-10)8-5-3-2-4-6-8/h2-7H,1H3,(H2,12,13,14)
2 InChIKey InChI 1.03 NVXGRADJIFIBIO-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COc1cc(nc(N)n1)c2ccccc2
4 SMILES OpenEye OEToolkits 2.0.7 COc1cc(nc(n1)N)c2ccccc2
5 Canonical SMILES CACTVS 3.385 COc1cc(nc(N)n1)c2ccccc2
6 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(nc(n1)N)c2ccccc2