Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6PH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1
2 InChIKey InChI 1.03 UOOPRMYYAWVCCZ-GDLZYMKVSA-N
3 SMILES ACDLabs 10.04 O=P(O)(OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)O
4 SMILES CACTVS 3.341 CCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCC)CO[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)O
6 Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)CO[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)O