Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 04Z    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H16N4O4S2/c1-25-12-4-2-3-10(9-12)14(22)15-16(18)21-17(26-15)20-11-5-7-13(8-6-11)27(19,23)24/h2-9H,18H2,1H3,(H,20,21)(H2,19,23,24)
2 InChIKey InChI 1.03 WGWGFHMTAVZKKS-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccc(OC)c2)N)cc3
4 SMILES CACTVS 3.370 COc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N
5 SMILES OpenEye OEToolkits 1.7.0 COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N
6 Canonical SMILES CACTVS 3.370 COc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N
7 Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N