Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9KY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H35N3O2/c32-19-20-15-17-22(18-16-20)27-30-24-13-7-8-14-25(24)31(27)26(21-9-3-1-4-10-21)28(33)29-23-11-5-2-6-12-23/h7-8,13-18,21,23,26,32H,1-6,9-12,19H2,(H,29,33)/t26-/m0/s1
2 InChIKey InChI 1.03 VNQAIQZVCULCDE-SANMLTNESA-N
3 SMILES ACDLabs 12.01 n3c5c(n(C(C(NC1CCCCC1)=O)C2CCCCC2)c3c4ccc(cc4)CO)cccc5
4 SMILES CACTVS 3.385 OCc1ccc(cc1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)CO
6 Canonical SMILES CACTVS 3.385 OCc1ccc(cc1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)CO