Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IPZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
2 InChIKey InChI 1.03 NTOPKICPEQUPPH-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O(c1nccnc1C(C)C)C
4 SMILES CACTVS 3.341 COc1nccnc1C(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(nccn1)OC
6 Canonical SMILES CACTVS 3.341 COc1nccnc1C(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(nccn1)OC