Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 14U    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22)/t17-/m0/s1
2 InChIKey InChI 1.03 CTAVBSJDGRRDNY-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 O=C(CCCCCCCCCCCCCCC)C(C(=O)O)C
4 SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)[CH](C)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCCCCCCC(=O)C(C)C(=O)O
6 Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)[C@H](C)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCCCCCCC(=O)C(C)C(=O)O