Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8S3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H14Cl2N2O3/c1-9-16(10(2)25-22-9)11-7-13(19)17(14(20)8-11)21-15-6-4-3-5-12(15)18(23)24/h3-8,21H,1-2H3,(H,23,24)
2 InChIKey InChI 1.03 VUXZATVQMFSUCM-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2
4 SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccccc3C(=O)O)Cl
5 Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2cc(Cl)c(Nc3ccccc3C(O)=O)c(Cl)c2
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2cc(c(c(c2)Cl)Nc3ccccc3C(=O)O)Cl