Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SM5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
2 InChIKey InChI 1.03 KWEFZSZCLBHIEQ-YYADALCUSA-N
3 SMILES ACDLabs 10.04 n4c(c1ccncc1)c(c3ccc2\C(=N\O)CCc2c3)cn4C5CCNCC5
4 SMILES CACTVS 3.341 ON=C1CCc2cc(ccc12)c3cn(nc3c4ccncc4)C5CCNCC5
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CCC2=NO
6 Canonical SMILES CACTVS 3.341 O/N=C/1CCc2cc(ccc/12)c3cn(nc3c4ccncc4)C5CCNCC5
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/C2=N\O