Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9W2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H16N4O/c1-9(16)14-10-3-7-15(8-4-10)11-12-5-2-6-13-11/h2,5-6,10H,3-4,7-8H2,1H3,(H,14,16)
2 InChIKey InChI 1.03 ZVXAROMXPLDLIO-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CC(=O)NC1CCN(CC1)c2ncccn2
4 SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC1CCN(CC1)c2ncccn2
5 Canonical SMILES CACTVS 3.385 CC(=O)NC1CCN(CC1)c2ncccn2
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC1CCN(CC1)c2ncccn2