Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 08W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H13F3N6O5S/c1-19-12(25)10-5-23(6-20-10)11-3-7-9(4-8(11)15(16,17)18)21-14(27)24(13(7)26)22-30(2,28)29/h3-6,22H,1-2H3,(H,19,25)(H,21,27)
2 InChIKey InChI 1.03 HFRCANFHOYZAQE-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NC)c3ncn(c2c(cc1c(C(=O)N(C(=O)N1)NS(=O)(=O)C)c2)C(F)(F)F)c3
4 SMILES CACTVS 3.370 CNC(=O)c1cn(cn1)c2cc3c(NC(=O)N(N[S](C)(=O)=O)C3=O)cc2C(F)(F)F
5 SMILES OpenEye OEToolkits 1.7.2 CNC(=O)c1cn(cn1)c2cc3c(cc2C(F)(F)F)NC(=O)N(C3=O)NS(=O)(=O)C
6 Canonical SMILES CACTVS 3.370 CNC(=O)c1cn(cn1)c2cc3c(NC(=O)N(N[S](C)(=O)=O)C3=O)cc2C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CNC(=O)c1cn(cn1)c2cc3c(cc2C(F)(F)F)NC(=O)N(C3=O)NS(=O)(=O)C