Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JAO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19/h18-19H,3-17H2,1-2H3/t18-/m0/s1
2 InChIKey InChI 1.03 DMNPDGLMNXDSPT-SFHVURJKSA-N
3 SMILES ACDLabs 12.01 OCC(CCCCCCCCCCCCCCC)C
4 SMILES CACTVS 3.370 CCCCCCCCCCCCCCC[CH](C)CO
5 SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(C)CO
6 Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCC[C@H](C)CO
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCC[C@H](C)CO