Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5R0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
2 InChIKey InChI 1.03 KDVYCTOWXSLNNI-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C(O)=O
4 SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)O
5 Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)c1ccc(cc1)C(=O)O