Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9EK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H27N5O4/c1-27(16-4-6-17(7-5-16)28-10-12-33-13-11-28)23(31)19-14-18-20(15-21(19)30)25-26-22(18)24(32)29-8-2-3-9-29/h4-7,14-15,30H,2-3,8-13H2,1H3,(H,25,26)
2 InChIKey InChI 1.03 PAGPOZMFSDBEOC-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3)c4ccc(cc4)N5CCOCC5
4 SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCC5
5 Canonical SMILES CACTVS 3.385 CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3)c4ccc(cc4)N5CCOCC5
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCC5