Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2TA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
2 InChIKey InChI 1.03 JOOXLOJCABQBSG-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCN3CCCC3)cc4
4 SMILES CACTVS 3.385 Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4
6 Canonical SMILES CACTVS 3.385 Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4