Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1OK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1
2 InChIKey InChI 1.03 ICZUITMFGXCICW-AREMUKBSSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
4 SMILES CACTVS 3.370 CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4
5 SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc4c(c3)ccnc4N
6 Canonical SMILES CACTVS 3.370 CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc4c(c3)ccnc4N