Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KK7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H13N5O/c1-20-10-17-19-14(20)11-5-4-6-12(9-11)18-15(21)13-7-2-3-8-16-13/h2-10H,1H3,(H,18,21)
2 InChIKey InChI 1.03 KMUXXLWWJGMJFW-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c3nc(C(Nc2cc(c1n(cnn1)C)ccc2)=O)ccc3
4 SMILES CACTVS 3.385 Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2
5 SMILES OpenEye OEToolkits 2.0.6 Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3
6 Canonical SMILES CACTVS 3.385 Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3