Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RWT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m1/s1
2 InChIKey InChI 1.06 OLOUVJHSJAVGMH-LJQANCHMSA-N
3 SMILES ACDLabs 12.01 Clc1ccc2c(c1)C(C)(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21
4 SMILES CACTVS 3.385 C[C]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34
5 SMILES OpenEye OEToolkits 2.0.7 CC1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4
6 Canonical SMILES CACTVS 3.385 C[C@]1(CN[S](=O)(=O)c2ccc(Cl)cc12)C(=O)Nc3cncc4CCCCc34
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4