Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8UM    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H20FN3O4S2/c1-3-21(2)10-13(11-24-20(21)27)17-4-5-18(30-17)31(28,29)25-16-9-14-12(8-15(16)22)6-7-23-19(14)26/h4-9,11,25H,3,10H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1
2 InChIKey InChI 1.03 SNANFQWFSNYTEC-NRFANRHFSA-N
3 SMILES ACDLabs 12.01 c3(NS(c2ccc(C1=CNC(=O)C(C1)(C)CC)s2)(=O)=O)cc4c(cc3F)C=CNC4=O
4 SMILES CACTVS 3.385 CC[C]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
5 SMILES OpenEye OEToolkits 2.0.6 CCC1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C
6 Canonical SMILES CACTVS 3.385 CC[C@@]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@]1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C