Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JYU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H26N6O2S/c1-17-14-22(32(29-17)26(2,3)4)28-24(33)21-15-19-20(16-34-23-12-8-9-13-27-23)30-31(25(19)35-21)18-10-6-5-7-11-18/h5-15H,16H2,1-4H3,(H,28,33)
2 InChIKey InChI 1.03 LSJMZKRQOHLGQC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CC(C)(C)n1nc(C)cc1NC(=O)c1cc2c(nn(c3ccccc3)c2s1)COc1ccccn1
4 SMILES CACTVS 3.385 Cc1cc(NC(=O)c2sc3n(nc(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C
5 SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n(n1)C(C)(C)C)NC(=O)c2cc3c(nn(c3s2)c4ccccc4)COc5ccccn5
6 Canonical SMILES CACTVS 3.385 Cc1cc(NC(=O)c2sc3n(nc(COc4ccccn4)c3c2)c5ccccc5)n(n1)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n(n1)C(C)(C)C)NC(=O)c2cc3c(nn(c3s2)c4ccccc4)COc5ccccn5