Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : E2V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-33-37(39)41-35-36(3)42-38(40)34-32-30-28-26-24-21-17-15-13-11-9-7-5-2/h36H,4-35H2,1-3H3/t36-/m1/s1
2 InChIKey InChI 1.03 AZEJVFRTMDKJQJ-PSXMRANNSA-N
3 SMILES ACDLabs 12.01 C(CCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)C)CCCCCCCCC
4 SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCCCCCCCCCCCC
5 SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCC
6 Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCCCC
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCCCC