Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3TF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1
2 InChIKey InChI 1.03 FJAAFGBZVPKOCR-HBHGLPGMSA-N
3 SMILES ACDLabs 12.01 O=C(OCC(OC(=O)CCCCCCCCC\C=C/CCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCC
4 SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCC=CCCCCCC
5 SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCCCC=CCCCCCC
6 Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC