Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : J8D    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
2 InChIKey InChI 1.03 MBNGWHIJMBWFHU-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 COc1c(O)cc(cc1)C=3Oc2cc(O)cc(c2C(C=3)=O)O
4 SMILES CACTVS 3.385 COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2
5 SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1O)C2=CC(=O)c3c(cc(cc3O2)O)O
6 Canonical SMILES CACTVS 3.385 COc1ccc(cc1O)C2=CC(=O)c3c(O)cc(O)cc3O2
7 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1O)C2=CC(=O)c3c(cc(cc3O2)O)O