Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A6L    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
2 InChIKey InChI 1.03 RZRNAYUHWVFMIP-KTKRTIGZSA-N
3 SMILES ACDLabs 12.01 C(C(OCC(CO)O)=O)CCCCCC\C=C/CCCCCCCC
4 SMILES CACTVS 3.385 CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO
5 SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
6 Canonical SMILES CACTVS 3.385 CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O