Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OXR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
2 InChIKey InChI 1.03 PLIUCYCUYQIBDZ-RMWYGNQTSA-N
3 SMILES ACDLabs 10.04 O=C1C(=C(\C=C\C(=C\C=C\C(=C\CO)C)C)C(C)(C)CC1)C
4 SMILES CACTVS 3.341 CC(=CCO)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCO)C)C
6 Canonical SMILES CACTVS 3.341 CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CCC1=O)(C)C)\C=C\C(=C\C=C\C(=C\CO)\C)\C