Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : DJX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H23N7S/c1-3-25-8-10-26(11-9-25)18-12-17(22-14(2)23-18)24-19-21-13-16(27-19)15-4-6-20-7-5-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23,24)
2 InChIKey InChI 1.03 MBWHJBDHRADERX-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CCN1CCN(CC1)c2cc(Nc3sc(cn3)c4ccncc4)nc(C)n2
4 SMILES OpenEye OEToolkits 2.0.7 CCN1CCN(CC1)c2cc(nc(n2)C)Nc3ncc(s3)c4ccncc4
5 Canonical SMILES CACTVS 3.385 CCN1CCN(CC1)c2cc(Nc3sc(cn3)c4ccncc4)nc(C)n2
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CCN1CCN(CC1)c2cc(nc(n2)C)Nc3ncc(s3)c4ccncc4