Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4IA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
2 InChIKey InChI 1.03 CKMXAIVXVKGGFM-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CC(C)c1ccc(cc1)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.5 CC(C)c1ccc(cc1)C(=O)O
5 Canonical SMILES CACTVS 3.385 CC(C)c1ccc(cc1)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)c1ccc(cc1)C(=O)O