Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : MEZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
2 InChIKey InChI 1.03 HNEGQIOMVPPMNR-NSCUHMNNSA-N
3 SMILES ACDLabs 10.04 O=C(O)\C=C(\C(=O)O)C
4 SMILES CACTVS 3.341 CC(=CC(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=CC(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.341 CC(=C\C(O)=O)/C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C/C(=C\C(=O)O)/C(=O)O