Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0BJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H14O6/c1-8-6-9(16(21)22-2)13(12(19)7-8)15(20)14-10(17)4-3-5-11(14)18/h3-7,17-19H,1-2H3
2 InChIKey InChI 1.03 HZZOIPFDIKYDFZ-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O
4 SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1)O)C(=O)c2c(cccc2O)O)C(=O)OC
5 Canonical SMILES CACTVS 3.385 COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1)O)C(=O)c2c(cccc2O)O)C(=O)OC