Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 040    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H10O4/c1-7-4-2-3-5-8(7)9(12)6-10(13)11(14)15/h2-5H,6H2,1H3,(H,14,15)
2 InChIKey InChI 1.03 AVVYWVLNDGDANA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c1ccccc1C)CC(=O)C(=O)O
4 SMILES CACTVS 3.370 Cc1ccccc1C(=O)CC(=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1C(=O)CC(=O)C(=O)O
6 Canonical SMILES CACTVS 3.370 Cc1ccccc1C(=O)CC(=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1C(=O)CC(=O)C(=O)O