Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : STR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
2 InChIKey InChI 1.03 RJKFOVLPORLFTN-LEKSSAKUSA-N
3 SMILES ACDLabs 10.04 O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)(C)CC4
4 SMILES CACTVS 3.341 CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
6 Canonical SMILES CACTVS 3.341 CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C