Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UQ2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+
2 InChIKey InChI 1.03 SQQWBSBBCSFQGC-JLHYYAGUSA-N
3 SMILES ACDLabs 10.04 O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)C
4 SMILES CACTVS 3.341 COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C
6 Canonical SMILES CACTVS 3.341 COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CCC=C(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CCC=C(C)C