Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : JM9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C48H92O6/c1-6-7-8-9-10-11-12-13-18-25-30-35-40-48(51)54-45(41-52-46(49)38-33-28-23-19-14-16-21-26-31-36-43(2)3)42-53-47(50)39-34-29-24-20-15-17-22-27-32-37-44(4)5/h43-45H,6-42H2,1-5H3
2 InChIKey InChI 1.06 FXZBBNDITVPQLC-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
4 SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
5 Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C