Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BHQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
2 InChIKey InChI 1.03 JZODKRWQWUWGCD-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Oc1cc(c(O)cc1C(C)(C)C)C(C)(C)C
4 SMILES CACTVS 3.341 CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O
6 Canonical SMILES CACTVS 3.341 CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O