Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 19R    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m1/s1
2 InChIKey InChI 1.03 ODYYFDDUIDLRBK-MRVPVSSYSA-N
3 SMILES ACDLabs 12.01 O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C
4 SMILES CACTVS 3.370 C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O
5 SMILES OpenEye OEToolkits 1.7.6 CC(C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
6 Canonical SMILES CACTVS 3.370 C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](C(C)(C)O)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3