Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UCI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1
2 InChIKey InChI 1.06 BGPUEQUEKKTRNM-IAGOWNOFSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
4 SMILES CACTVS 3.385 CC[S](=O)(=O)N1C[CH](C[CH](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3
5 SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)N1CC(CC(C1)C(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccccc3
6 Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)N1C[C@@H](C[C@H](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)N1C[C@@H](C[C@H](C1)C(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccccc3