Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2JT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3
2 InChIKey InChI 1.03 YQEMORVAKMFKLG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(OC(CO)CO)CCCCCCCCCCCCCCCCC
4 SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
5 SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
6 Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO