Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IQJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H18N6O3S/c1-10(25)20-18-22-13-8-11(4-5-14(13)28-18)21-16(26)15-12(9-19-23(15)2)17(27)24-6-3-7-24/h4-5,8-9H,3,6-7H2,1-2H3,(H,21,26)(H,20,22,25)
2 InChIKey InChI 1.03 UCYBJNHBSXSKDB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(NC(C)=O)sc2cc1
4 SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(NC(C)=O)nc4c3
5 SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1nc2cc(ccc2s1)NC(=O)c3c(cnn3C)C(=O)N4CCC4
6 Canonical SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(NC(C)=O)nc4c3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1nc2cc(ccc2s1)NC(=O)c3c(cnn3C)C(=O)N4CCC4