Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WNK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C27H31N5O4S/c1-27(2,3)32-18-24(26(31-32)20-6-4-7-22(34)16-20)19-12-15-29-25(17-19)28-13-5-14-30-37(35,36)23-10-8-21(33)9-11-23/h4,6-12,15-18,30,33-34H,5,13-14H2,1-3H3,(H,28,29)
2 InChIKey InChI 1.06 DXOOEWGOXWQIJI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 CC(C)(C)n1cc(c(n1)c1cc(O)ccc1)c1ccnc(NCCCNS(=O)(=O)c2ccc(O)cc2)c1
4 SMILES CACTVS 3.385 CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3ccc(O)cc3)c2)c(n1)c4cccc(O)c4
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)n1cc(c(n1)c2cccc(c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4)O
6 Canonical SMILES CACTVS 3.385 CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3ccc(O)cc3)c2)c(n1)c4cccc(O)c4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)n1cc(c(n1)c2cccc(c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4)O