Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0SU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H24N4O2/c1-12-5-7-13(8-6-12)21-15(19-16(23)18-9-10-22)11-14(20-21)17(2,3)4/h5-8,11,22H,9-10H2,1-4H3,(H2,18,19,23)
2 InChIKey InChI 1.03 QTPQATQIABNKIE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCCO)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C
4 SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)C(C)(C)C
5 SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCO
6 Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)n2nc(cc2NC(=O)NCCO)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCO