Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 5Y4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29)
2 InChIKey InChI 1.03 SRABOMKMQRYXIK-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
4 SMILES OpenEye OEToolkits 2.0.4 CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4
5 Canonical SMILES CACTVS 3.385 CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.4 CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4