Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1L8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
2 InChIKey InChI 1.03 JCKGSPAAPQRPBW-OAQYLSRUSA-N
3 SMILES ACDLabs 12.01 O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(c4)C(F)(F)F
4 SMILES CACTVS 3.370 Fc1cc(cc2CCNCc12)[S](=O)(=O)N[CH](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(F)(F)F)CC(C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4
6 Canonical SMILES CACTVS 3.370 Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C(F)(F)F)C(=O)N4CCCC4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)C(F)(F)F)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4