Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : IJQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H24N8O2/c1-30-21(18(16-27-30)24(34)31-14-7-15-31)23(33)26-13-11-20-28-22(17-8-3-2-4-9-17)29-32(20)19-10-5-6-12-25-19/h2-6,8-10,12,16H,7,11,13-15H2,1H3,(H,26,33)
2 InChIKey InChI 1.03 JWHPFPPHIBLION-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(N1CCC1)c1cnn(C)c1C(=O)NCCc1nc(nn1c1ncccc1)c1ccccc1
4 SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
5 SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
6 Canonical SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5