Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EPA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
2 InChIKey InChI 1.03 JAZBEHYOTPTENJ-JLNKQSITSA-N
3 SMILES ACDLabs 10.04 O=C(O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
4 SMILES CACTVS 3.341 CCC=CCC=CCC=CCC=CCC=CCCCC(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
6 Canonical SMILES CACTVS 3.341 CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O