Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6KR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C33H50N2O8S/c1-21(2)18-35(44(38,39)26-8-6-25(40-3)7-9-26)19-29(36)28(17-33-14-22-11-23(15-33)13-24(12-22)16-33)34-32(37)43-30-20-42-31-27(30)5-4-10-41-31/h6-9,21-24,27-31,36H,4-5,10-20H2,1-3H3,(H,34,37)/t22-,23+,24-,27-,28-,29+,30-,31+,33-/m0/s1
2 InChIKey InChI 1.03 HFTRJIHLZBXXJY-GCYYGDMXSA-N
3 SMILES ACDLabs 12.01 O=S(c1ccc(cc1)OC)(N(CC(C)C)CC(O)C(NC(OC2COC3OCCCC23)=O)CC64CC5CC(C4)CC(C5)C6)=O
4 SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[CH]5CO[CH]6OCCC[CH]56
5 SMILES OpenEye OEToolkits 2.0.4 CC(C)CN(CC(C(CC12CC3CC(C1)CC(C3)C2)NC(=O)OC4COC5C4CCCO5)O)S(=O)(=O)c6ccc(cc6)OC
6 Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCCC[C@@H]56
7 Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)CN(C[C@H]([C@H](CC12CC3CC(C1)CC(C3)C2)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCCO5)O)S(=O)(=O)c6ccc(cc6)OC