Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RET    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
2 InChIKey InChI 1.03 NCYCYZXNIZJOKI-OVSJKPMPSA-N
3 SMILES ACDLabs 12.01 O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C
4 SMILES CACTVS 3.370 CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
5 SMILES OpenEye OEToolkits 1.7.0 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
6 Canonical SMILES CACTVS 3.370 CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C