Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EAA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
2 InChIKey InChI 1.03 AVOLMBLBETYQHX-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Clc1c(C(=O)\C(=C)CC)ccc(OCC(=O)O)c1Cl
4 SMILES CACTVS 3.341 CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
5 SMILES OpenEye OEToolkits 1.5.0 CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
6 Canonical SMILES CACTVS 3.341 CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O