Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 11K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)
2 InChIKey InChI 1.03 RBPFQBARVLHLER-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(Nc1nnc(c1)C2CC2)Cc4ccc(OCCN3CCCC3)cc4
4 SMILES CACTVS 3.370 O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4
5 SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4
6 Canonical SMILES CACTVS 3.370 O=C(Cc1ccc(OCCN2CCCC2)cc1)Nc3cc([nH]n3)C4CC4
7 Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc([nH]n2)C3CC3)OCCN4CCCC4