Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2A9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3
2 InChIKey InChI 1.03 WHKRHBLAJFYZKF-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Oc1cc(ccc1OC)CO
4 SMILES CACTVS 3.370 COc1ccc(CO)cc1O
5 SMILES OpenEye OEToolkits 1.7.0 COc1ccc(cc1O)CO
6 Canonical SMILES CACTVS 3.370 COc1ccc(CO)cc1O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccc(cc1O)CO