Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4MK    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
2 InChIKey InChI 1.03 VERWOWGGCGHDQE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3cc(c(cc3OC(C)C)C4CCNCC4)C)C(C)C
4 SMILES CACTVS 3.385 CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(cc1C2CCNCC2)OC(C)C)Nc3ncc(c(n3)Nc4ccccc4S(=O)(=O)C(C)C)Cl
6 Canonical SMILES CACTVS 3.385 CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(c(cc1C2CCNCC2)OC(C)C)Nc3ncc(c(n3)Nc4ccccc4S(=O)(=O)C(C)C)Cl