Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : TV4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H15BrF2N4O3S/c1-2-5-26(24,25)22-11-4-3-10(17)12(13(11)18)15(23)21-8-6-9(16)14(19)20-7-8/h3-4,6-7,22H,2,5H2,1H3,(H2,19,20)(H,21,23)
2 InChIKey InChI 1.03 OJZKGEWGLIEDBZ-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Brc2cc(NC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1F)cnc2N
4 SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)Nc2cnc(N)c(Br)c2
5 SMILES OpenEye OEToolkits 1.7.2 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc(c(nc2)N)Br)F
6 Canonical SMILES CACTVS 3.370 CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)Nc2cnc(N)c(Br)c2
7 Canonical SMILES OpenEye OEToolkits 1.7.2 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)Nc2cc(c(nc2)N)Br)F