Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0X5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H13Cl2N3O2/c17-11-2-1-3-12(18)14(11)16(23)20-10-6-7-19-13(8-10)21-15(22)9-4-5-9/h1-3,6-9H,4-5H2,(H2,19,20,21,22,23)
2 InChIKey InChI 1.03 IAFNAEGXTKTGHN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3
4 SMILES CACTVS 3.370 Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl
6 Canonical SMILES CACTVS 3.370 Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl