Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DGG    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36?,37-/m1/s1
2 InChIKey InChI 1.03 JWIOKCJPLNKYBQ-JIZALCTLSA-N
3 SMILES ACDLabs 10.04 O=P(O)(OCC(O)CO)OCC(OC(=O)CCCCCCCC1CC1CCCCCC)COC(=O)CCCCCCCCCCCCCCC
4 SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC(O)CO)OC(=O)CCCCCCC[CH]1C[CH]1CCCCCC
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC1CC1CCCCCC
6 Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC(O)CO)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC