data_TQJ
# 
_chem_comp.id                                    TQJ 
_chem_comp.name                                  "N-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFONYL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 Br N6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-21 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        513.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TQJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
TQJ N1   N1   N  0 1 N N N -16.349 11.402 3.378  0.554   -0.177 -0.206 N1   TQJ 1  
TQJ S2   S2   S  0 1 N N N -15.158 10.220 3.047  -0.852  0.062  0.634  S2   TQJ 2  
TQJ C3   C3   C  0 1 N N N -16.083 12.665 2.654  1.209   0.932  -0.916 C3   TQJ 3  
TQJ C4   C4   C  0 1 N N N -16.551 11.568 4.835  1.186   -1.505 -0.258 C4   TQJ 4  
TQJ C5   C5   C  0 1 N N N -15.827 9.447  1.595  -2.164  -0.249 -0.581 C5   TQJ 5  
TQJ O6   O6   O  0 1 N N N -13.940 10.907 2.659  -0.844  -0.952 1.629  O6   TQJ 6  
TQJ O7   O7   O  0 1 N N N -15.161 9.245  4.121  -0.818  1.438  0.989  O7   TQJ 7  
TQJ C8   C8   C  0 1 N N N -17.053 13.747 3.053  2.682   0.978  -0.495 C8   TQJ 8  
TQJ C9   C9   C  0 1 N N N -17.487 12.706 5.148  2.660   -1.358 0.135  C9   TQJ 9  
TQJ C10  C10  C  0 1 N N S -16.849 8.396  1.962  -3.529  -0.056 0.082  C10  TQJ 10 
TQJ N11  N11  N  0 1 N N N -16.944 13.858 4.482  3.290   -0.342 -0.711 N11  TQJ 11 
TQJ C12  C12  C  0 1 N N N -17.152 7.554  0.742  -4.634  -0.439 -0.905 C12  TQJ 12 
TQJ N13  N13  N  0 1 N N N -18.038 9.055  2.429  -3.688  1.346  0.474  N13  TQJ 13 
TQJ C14  C14  C  0 1 Y N N -17.556 15.027 4.938  4.663   -0.299 -0.496 C14  TQJ 14 
TQJ C15  C15  C  0 1 N N N -17.728 6.210  1.127  -5.991  -0.367 -0.204 C15  TQJ 15 
TQJ C16  C16  C  0 1 N N N -18.783 8.527  3.447  -3.641  2.316  -0.460 C16  TQJ 16 
TQJ O17  O17  O  0 1 N N N -18.867 9.390  1.341  -3.893  1.682  1.834  O17  TQJ 17 
TQJ C18  C18  C  0 1 Y N N -18.110 15.873 4.004  5.421   -1.455 -0.651 C18  TQJ 18 
TQJ N19  N19  N  0 1 Y N N -17.569 15.275 6.250  5.237   0.843  -0.150 N19  TQJ 19 
TQJ C20  C20  C  0 1 N N N -18.334 5.557  -0.093 -7.096  -0.749 -1.191 C20  TQJ 20 
TQJ O21  O21  O  0 1 N N N -19.741 9.054  3.992  -3.466  2.028  -1.625 O21  TQJ 21 
TQJ C22  C22  C  0 1 Y N N -18.716 17.037 4.413  6.786   -1.398 -0.433 C22  TQJ 22 
TQJ C23  C23  C  0 1 Y N N -18.160 16.409 6.626  6.537   0.927  0.064  C23  TQJ 23 
TQJ C24  C24  C  0 1 Y N N -18.826 4.189  0.235  -8.434  -0.678 -0.500 C24  TQJ 24 
TQJ C25  C25  C  0 1 Y N N -18.736 17.303 5.759  7.349   -0.183 -0.067 C25  TQJ 25 
TQJ N26  N26  N  0 1 Y N N -20.135 4.069  0.475  -9.106  0.456  -0.519 N26  TQJ 26 
TQJ N27  N27  N  0 1 Y N N -17.912 3.215  0.254  -8.903  -1.752 0.102  N27  TQJ 27 
TQJ BR28 BR28 BR 0 0 N N N -19.544 18.879 6.421  9.210   -0.046 0.243  BR28 TQJ 28 
TQJ C29  C29  C  0 1 Y N N -20.547 2.833  0.764  -10.283 0.556  0.076  C29  TQJ 29 
TQJ C30  C30  C  0 1 Y N N -18.385 2.003  0.547  -10.073 -1.727 0.718  C30  TQJ 30 
TQJ C31  C31  C  0 1 Y N N -19.707 1.750  0.815  -10.807 -0.551 0.725  C31  TQJ 31 
TQJ H3   H3   H  0 1 N N N -15.062 13.000 2.890  1.140   0.771  -1.992 H3   TQJ 32 
TQJ H3A  H3A  H  0 1 N N N -16.199 12.477 1.577  0.724   1.872  -0.652 H3A  TQJ 33 
TQJ H4   H4   H  0 1 N N N -16.980 10.639 5.239  0.686   -2.176 0.441  H4   TQJ 34 
TQJ H4A  H4A  H  0 1 N N N -15.576 11.793 5.292  1.115   -1.905 -1.269 H4A  TQJ 35 
TQJ H5   H5   H  0 1 N N N -16.311 10.214 0.973  -2.062  0.449  -1.412 H5   TQJ 36 
TQJ H5A  H5A  H  0 1 N N N -15.006 8.962  1.046  -2.080  -1.270 -0.952 H5A  TQJ 37 
TQJ H8   H8   H  0 1 N N N -16.796 14.700 2.567  3.208   1.722  -1.093 H8   TQJ 38 
TQJ H8A  H8A  H  0 1 N N N -18.080 13.504 2.743  2.751   1.242  0.560  H8A  TQJ 39 
TQJ H9   H9   H  0 1 N N N -18.501 12.487 4.781  2.729   -1.057 1.180  H9   TQJ 40 
TQJ H9A  H9A  H  0 1 N N N -17.571 12.871 6.232  3.170   -2.312 -0.003 H9A  TQJ 41 
TQJ H10  H10  H  0 1 N N N -16.464 7.740  2.757  -3.596  -0.691 0.966  H10  TQJ 42 
TQJ H12  H12  H  0 1 N N N -17.883 8.087  0.116  -4.623  0.252  -1.748 H12  TQJ 43 
TQJ H12A H12A H  0 0 N N N -16.213 7.385  0.195  -4.464  -1.454 -1.265 H12A TQJ 44 
TQJ H15  H15  H  0 1 N N N -16.929 5.569  1.528  -6.002  -1.057 0.639  H15  TQJ 45 
TQJ H15A H15A H  0 0 N N N -18.504 6.349  1.894  -6.161  0.648  0.156  H15A TQJ 46 
TQJ H16  H16  H  0 1 N N N -18.497 7.549  3.804  -3.758  3.350  -0.172 H16  TQJ 47 
TQJ HO17 HO17 H  0 0 N N N -19.766 9.465  1.639  -3.912  0.920  2.429  HO17 TQJ 48 
TQJ H18  H18  H  0 1 N N N -18.069 15.623 2.954  4.951   -2.384 -0.937 H18  TQJ 49 
TQJ H20  H20  H  0 1 N N N -19.178 6.168  -0.447 -7.085  -0.059 -2.034 H20  TQJ 50 
TQJ H20A H20A H  0 0 N N N -17.564 5.480  -0.875 -6.926  -1.764 -1.550 H20A TQJ 51 
TQJ H22  H22  H  0 1 N N N -19.160 17.717 3.701  7.400   -2.280 -0.546 H22  TQJ 52 
TQJ H23  H23  H  0 1 N N N -18.187 16.639 7.681  6.970   1.876  0.344  H23  TQJ 53 
TQJ H29  H29  H  0 1 N N N -21.596 2.678  0.968  -10.828 1.488  0.057  H29  TQJ 54 
TQJ H30  H30  H  0 1 N N N -17.691 1.176  0.575  -10.452 -2.611 1.210  H30  TQJ 55 
TQJ H31  H31  H  0 1 N N N -20.064 0.759  1.052  -11.766 -0.500 1.220  H31  TQJ 56 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
TQJ N1  S2   SING N N 1  
TQJ N1  C3   SING N N 2  
TQJ N1  C4   SING N N 3  
TQJ S2  C5   SING N N 4  
TQJ S2  O6   DOUB N N 5  
TQJ S2  O7   DOUB N N 6  
TQJ C3  C8   SING N N 7  
TQJ C4  C9   SING N N 8  
TQJ C5  C10  SING N N 9  
TQJ C8  N11  SING N N 10 
TQJ C9  N11  SING N N 11 
TQJ C10 C12  SING N N 12 
TQJ C10 N13  SING N N 13 
TQJ N11 C14  SING N N 14 
TQJ C12 C15  SING N N 15 
TQJ N13 C16  SING N N 16 
TQJ N13 O17  SING N N 17 
TQJ C14 C18  DOUB Y N 18 
TQJ C14 N19  SING Y N 19 
TQJ C15 C20  SING N N 20 
TQJ C16 O21  DOUB N N 21 
TQJ C18 C22  SING Y N 22 
TQJ N19 C23  DOUB Y N 23 
TQJ C20 C24  SING N N 24 
TQJ C22 C25  DOUB Y N 25 
TQJ C23 C25  SING Y N 26 
TQJ C24 N26  DOUB Y N 27 
TQJ C24 N27  SING Y N 28 
TQJ C25 BR28 SING N N 29 
TQJ N26 C29  SING Y N 30 
TQJ N27 C30  DOUB Y N 31 
TQJ C29 C31  DOUB Y N 32 
TQJ C30 C31  SING Y N 33 
TQJ C3  H3   SING N N 34 
TQJ C3  H3A  SING N N 35 
TQJ C4  H4   SING N N 36 
TQJ C4  H4A  SING N N 37 
TQJ C5  H5   SING N N 38 
TQJ C5  H5A  SING N N 39 
TQJ C8  H8   SING N N 40 
TQJ C8  H8A  SING N N 41 
TQJ C9  H9   SING N N 42 
TQJ C9  H9A  SING N N 43 
TQJ C10 H10  SING N N 44 
TQJ C12 H12  SING N N 45 
TQJ C12 H12A SING N N 46 
TQJ C15 H15  SING N N 47 
TQJ C15 H15A SING N N 48 
TQJ C16 H16  SING N N 49 
TQJ O17 HO17 SING N N 50 
TQJ C18 H18  SING N N 51 
TQJ C20 H20  SING N N 52 
TQJ C20 H20A SING N N 53 
TQJ C22 H22  SING N N 54 
TQJ C23 H23  SING N N 55 
TQJ C29 H29  SING N N 56 
TQJ C30 H30  SING N N 57 
TQJ C31 H31  SING N N 58 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
TQJ SMILES_CANONICAL CACTVS               3.352 "ON(C=O)[C@@H](CCCc1ncccn1)C[S](=O)(=O)N2CCN(CC2)c3ccc(Br)cn3"                                                                                                        
TQJ SMILES           CACTVS               3.352 "ON(C=O)[CH](CCCc1ncccn1)C[S](=O)(=O)N2CCN(CC2)c3ccc(Br)cn3"                                                                                                          
TQJ SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cnc(nc1)CCC[C@@H](CS(=O)(=O)N2CCN(CC2)c3ccc(cn3)Br)N(C=O)O"                                                                                                        
TQJ SMILES           "OpenEye OEToolkits" 1.6.1 "c1cnc(nc1)CCCC(CS(=O)(=O)N2CCN(CC2)c3ccc(cn3)Br)N(C=O)O"                                                                                                             
TQJ InChI            InChI                1.03  "InChI=1S/C19H25BrN6O4S/c20-16-5-6-19(23-13-16)24-9-11-25(12-10-24)31(29,30)14-17(26(28)15-27)3-1-4-18-21-7-2-8-22-18/h2,5-8,13,15,17,28H,1,3-4,9-12,14H2/t17-/m0/s1" 
TQJ InChIKey         InChI                1.03  KOKUKBSLFSEGAT-KRWDZBQOSA-N                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
TQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(2S)-1-[4-(5-bromopyridin-2-yl)piperazin-1-yl]sulfonyl-5-pyrimidin-2-yl-pentan-2-yl]-N-hydroxy-methanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
TQJ "Create component"     2011-01-21 EBI  
TQJ "Modify aromatic_flag" 2011-06-04 RCSB 
TQJ "Modify descriptor"    2011-06-04 RCSB 
# 
