Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : AKU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1
2 InChIKey InChI 1.03 PIORUUQSJASDET-FQEVSTJZSA-N
3 SMILES ACDLabs 12.01 c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3cccc4
4 SMILES CACTVS 3.385 COc1cc2CCN(C=O)[CH](CCc3c[nH]c4ccccc34)c2cc1OC
5 SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1OC)C(N(CC2)C=O)CCc3c[nH]c4c3cccc4
6 Canonical SMILES CACTVS 3.385 COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4ccccc34)c2cc1OC
7 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCc3c[nH]c4c3cccc4