Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7YK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C24H27N5O3/c1-16-12-22(30)29(21-7-10-32-11-8-21)27-23(16)17-2-4-20(5-3-17)26-24(31)28-14-18-6-9-25-13-19(18)15-28/h2-6,9,13,16,21H,7-8,10-12,14-15H2,1H3,(H,26,31)/t16-/m1/s1
2 InChIKey InChI 1.06 YFHOMYWNYOHHDS-MRXNPFEDSA-N
3 SMILES CACTVS 3.385 C[CH]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C5CCOCC5
4 SMILES OpenEye OEToolkits 2.0.7 CC1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4ccncc4C3)C5CCOCC5
5 Canonical SMILES CACTVS 3.385 C[C@@H]1CC(=O)N(N=C1c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C5CCOCC5
6 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CC(=O)N(N=C1c2ccc(cc2)NC(=O)N3Cc4ccncc4C3)C5CCOCC5