Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DHB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
2 InChIKey InChI 1.03 YQUVCSBJEUQKSH-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)c1cc(O)c(O)cc1
4 SMILES CACTVS 3.341 OC(=O)c1ccc(O)c(O)c1
5 SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)O)O)O
6 Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(O)c(O)c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)O)O)O