Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : OSB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
2 InChIKey InChI 1.03 YIVWQNVQRXFZJB-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)c1ccccc1C(=O)CCC(=O)O
4 SMILES CACTVS 3.341 OC(=O)CCC(=O)c1ccccc1C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)CCC(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.341 OC(=O)CCC(=O)c1ccccc1C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)CCC(=O)O)C(=O)O