Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A9R    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H15N5O/c1-21-10-12(8-20-21)13-11-22-15(14-5-3-4-6-18-14)9-19-17(22)7-16(13)23-2/h3-11H,1-2H3
2 InChIKey InChI 1.03 QKGWUZMVBVLWES-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1cc(cn1C)c2cn3c(cnc3cc2OC)c4ncccc4
4 SMILES CACTVS 3.385 COc1cc2ncc(n2cc1c3cnn(C)c3)c4ccccn4
5 SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4ccccn4
6 Canonical SMILES CACTVS 3.385 COc1cc2ncc(n2cc1c3cnn(C)c3)c4ccccn4
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)c2cn3c(cc2OC)ncc3c4ccccn4