Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 38P    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)
2 InChIKey InChI 1.03 GDTQLZHHDRRBEB-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)NCCC
4 SMILES CACTVS 3.370 CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C
5 SMILES OpenEye OEToolkits 1.7.0 CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4
6 Canonical SMILES CACTVS 3.370 CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4