Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 8TU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H32O6/c1-3-6-12(10-16(2,21)22)13(11-17)9-14(18)7-4-5-8-15(19)20/h12-14,17-18,21-22H,3-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m0/s1
2 InChIKey InChI 1.03 XPIGONIHXZGSPX-BFHYXJOUSA-N
3 SMILES CACTVS 3.385 CCC[CH](CC(C)(O)O)[CH](CO)C[CH](O)CCCCC(O)=O
4 SMILES OpenEye OEToolkits 2.0.6 CCCC(CC(C)(O)O)C(CC(CCCCC(=O)O)O)CO
5 Canonical SMILES CACTVS 3.385 CCC[C@@H](CC(C)(O)O)[C@@H](CO)C[C@H](O)CCCCC(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CCC[C@@H](CC(C)(O)O)[C@H](C[C@@H](CCCCC(=O)O)O)CO