Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8OF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H14N2O/c1-19-13-8-6-12(7-9-13)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18)
2 InChIKey InChI 1.03 XEXJCSNBUIARJF-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COc1ccc(Nc2ccnc3ccccc23)cc1
4 SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)Nc2ccnc3c2cccc3
5 Canonical SMILES CACTVS 3.385 COc1ccc(Nc2ccnc3ccccc23)cc1
6 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)Nc2ccnc3c2cccc3