Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : CLI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
2 InChIKey InChI 1.03 KNBSYZNKEAWABY-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Clc1cc2c(c(Cl)c1)c(c(C(=O)O)n2)CCC(=O)O
4 SMILES CACTVS 3.341 OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl
6 Canonical SMILES CACTVS 3.341 OC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(cc(c2c1[nH]c(c2CCC(=O)O)C(=O)O)Cl)Cl