Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : QLV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H20F2N2O3S/c1-22-14-12(9-13(10-18-14)19-23(2,20)21)4-3-11-5-7-15(16,17)8-6-11/h3-4,9-11,19H,5-8H2,1-2H3/b4-3+
2 InChIKey InChI 1.03 KJXYCXXAVTYSCU-ONEGZZNKSA-N
3 SMILES ACDLabs 12.01 c2(cnc(OC)c([C@H]=[C@H]C1CCC(CC1)(F)F)c2)NS(C)(=O)=O
4 SMILES CACTVS 3.385 COc1ncc(N[S](C)(=O)=O)cc1C=CC2CCC(F)(F)CC2
5 SMILES OpenEye OEToolkits 2.0.7 COc1c(cc(cn1)NS(=O)(=O)C)C=CC2CCC(CC2)(F)F
6 Canonical SMILES CACTVS 3.385 COc1ncc(N[S](C)(=O)=O)cc1/C=C/C2CCC(F)(F)CC2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1c(cc(cn1)NS(=O)(=O)C)/C=C/C2CCC(CC2)(F)F