Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6YI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1
2 InChIKey InChI 1.03 VWZAAFMUYDNGED-OAQYLSRUSA-N
3 SMILES CACTVS 3.385 COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[CH]3C(=O)Nc4cccc5[nH]ncc45
4 SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2(CCCC2)C(=O)N3CS(=O)(=O)CC3C(=O)Nc4cccc5c4cn[nH]5
5 Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C2(CCCC2)C(=O)N3C[S](=O)(=O)C[C@@H]3C(=O)Nc4cccc5[nH]ncc45
6 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2(CCCC2)C(=O)N3CS(=O)(=O)C[C@@H]3C(=O)Nc4cccc5c4cn[nH]5