Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RLS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H22N2O3S/c1-17-12-14(11-16(17)19)13-5-7-15(8-6-13)22(20,21)18-9-3-2-4-10-18/h5-8,14H,2-4,9-12H2,1H3/t14-/m0/s1
2 InChIKey InChI 1.03 FJZVEOQSYSYUQK-AWEZNQCLSA-N
3 SMILES ACDLabs 12.01 CN1C(CC(C1)c2ccc(cc2)S(N3CCCCC3)(=O)=O)=O
4 SMILES CACTVS 3.385 CN1C[CH](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3
5 SMILES OpenEye OEToolkits 2.0.7 CN1CC(CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3
6 Canonical SMILES CACTVS 3.385 CN1C[C@H](CC1=O)c2ccc(cc2)[S](=O)(=O)N3CCCCC3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C[C@H](CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3