Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 478    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
2 InChIKey InChI 1.03 YMARZQAQMVYCKC-OEMFJLHTSA-N
3 SMILES ACDLabs 12.01 O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3
4 SMILES CACTVS 3.370 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
5 SMILES OpenEye OEToolkits 1.7.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC2)O)S(=O)(=O)c3ccc(cc3)N
6 Canonical SMILES CACTVS 3.370 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)[S](=O)(=O)c3ccc(N)cc3
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N