Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : GDE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
2 InChIKey InChI 1.03 LNTHITQWFMADLM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1cc(O)c(O)c(O)c1
4 SMILES CACTVS 3.370 OC(=O)c1cc(O)c(O)c(O)c1
5 SMILES OpenEye OEToolkits 1.7.2 c1c(cc(c(c1O)O)O)C(=O)O
6 Canonical SMILES CACTVS 3.370 OC(=O)c1cc(O)c(O)c(O)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.2 c1c(cc(c(c1O)O)O)C(=O)O