Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : L9Q    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m0/s1
2 InChIKey InChI 1.03 JQKOHRZNEOQNJE-VYCVAHKRSA-N
3 SMILES ACDLabs 12.01 O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCCCC
4 SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
5 SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
6 Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC