Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LL7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H33N3O7S/c1-33-21-15-19(16-22(34-2)24(21)35-3)27-23(29)12-13-26-25(30)20-11-7-8-14-28(20)36(31,32)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,7-8,11-14,17H2,1-3H3,(H,26,30)(H,27,29)/t20-/m0/s1
2 InChIKey InChI 1.03 WNVXSKRDYHCOMK-FQEVSTJZSA-N
3 SMILES CACTVS 3.385 COc1cc(NC(=O)CCNC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
4 SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3
5 Canonical SMILES CACTVS 3.385 COc1cc(NC(=O)CCNC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
6 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3