Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : SFT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1
2 InChIKey InChI 1.03 QTTLKKFUOJQIRB-JOLIRYOJSA-N
3 SMILES ACDLabs 10.04 O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO
4 SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCCCC[CH](O)C(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O)[CH](O)C=CCCCCCCCCCCCCC
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)C(C=CCCCCCCCCCCCCC)O)O
6 Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](\C=C\CCCCCCCCCCCCC)O)O