Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3X2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H12ClN3O2S/c18-14-8-4-3-7-13(14)15-10-24-17(20-15)21-19-9-11-5-1-2-6-12(11)16(22)23/h1-10H,(H,20,21)(H,22,23)/b19-9+
2 InChIKey InChI 1.03 DDEIFUOYHWEWSS-DJKKODMXSA-N
3 SMILES ACDLabs 12.01 O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)cccc3
4 SMILES CACTVS 3.385 OC(=O)c1ccccc1C=NNc2scc(n2)c3ccccc3Cl
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C=NNc2nc(cs2)c3ccccc3Cl)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)/C=N/Nc2nc(cs2)c3ccccc3Cl)C(=O)O