Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QY5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H24Br2N8O2/c1-4-20(36)34(18-6-9-30-24(22(18)26)33-14-11-28-16(33)3)12-7-19(35)31-17-5-8-29-23(21(17)25)32-13-10-27-15(32)2/h5-6,8-11,13-14H,4,7,12H2,1-3H3,(H,29,31,35)
2 InChIKey InChI 1.03 RPENKOSSMVOBLX-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CCC(=O)N(CCC(=O)Nc1ccnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br
4 SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N(CCC(=O)Nc1ccnc(c1Br)n2ccnc2C)c3ccnc(c3Br)n4ccnc4C
5 Canonical SMILES CACTVS 3.385 CCC(=O)N(CCC(=O)Nc1ccnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N(CCC(=O)Nc1ccnc(c1Br)n2ccnc2C)c3ccnc(c3Br)n4ccnc4C