Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0SQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H20N4O/c1-10-5-7-11(8-6-10)19-13(17-14(16)20)9-12(18-19)15(2,3)4/h5-9H,1-4H3,(H3,16,17,20)
2 InChIKey InChI 1.03 PXDGOKVFTJDAPC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(N)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
4 SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N
6 Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(N)=O)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)N