data_QGF
# 
_chem_comp.id                                    QGF 
_chem_comp.name                                  "N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H29 Cl2 F N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-07 
_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                        563.470 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QGF 
_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        3Q2G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
QGF C1   C1   C  0 1 N N N 9.153  -12.108 3.722  -4.990 -2.790 2.843  C1   QGF 1  
QGF CL1  CL1  CL 0 0 N N N 10.531 -14.800 21.215 9.165  -3.360 -0.052 CL1  QGF 2  
QGF C2   C2   C  0 1 N N S 10.058 -12.203 4.954  -4.879 -1.456 2.103  C2   QGF 3  
QGF CL2  CL2  CL 0 0 N N N 11.544 -11.416 17.210 7.866  1.872  0.301  CL2  QGF 4  
QGF C3   C3   C  0 1 N N N 9.159  -12.152 6.183  -3.443 -1.264 1.611  C3   QGF 5  
QGF C4   C4   C  0 1 N N S 9.870  -11.632 7.443  -3.286 0.145  1.034  C4   QGF 6  
QGF C5   C5   C  0 1 N N N 10.507 -10.264 7.190  -3.723 1.175  2.078  C5   QGF 7  
QGF C6   C6   C  0 1 N N N 8.723  -11.477 8.446  -1.821 0.384  0.664  C6   QGF 8  
QGF S7   S7   S  0 1 N N N 9.108  -10.712 10.046 -1.607 2.100  0.119  S7   QGF 9  
QGF O8   O8   O  0 1 N N N 10.126 -9.707  10.011 -2.264 2.315  -1.122 O8   QGF 10 
QGF O9   O9   O  0 1 N N N 7.906  -10.455 10.729 -1.786 2.995  1.208  O9   QGF 11 
QGF N10  N10  N  0 1 N N N 9.761  -11.942 10.940 0.004  2.220  -0.246 N10  QGF 12 
QGF C11  C11  C  0 1 N N N 8.924  -13.104 11.266 0.488  1.927  -1.602 C11  QGF 13 
QGF C12  C12  C  0 1 N N N 8.960  -13.311 12.783 1.606  0.884  -1.512 C12  QGF 14 
QGF C13  C13  C  0 1 N N N 10.393 -13.510 13.250 2.689  1.384  -0.552 C13  QGF 15 
QGF C14  C14  C  0 1 N N N 11.190 -12.223 12.953 2.089  1.571  0.843  C14  QGF 16 
QGF C15  C15  C  0 1 N N N 11.151 -11.890 11.443 0.976  2.628  0.778  C15  QGF 17 
QGF O16  O16  O  0 1 N N N 10.351 -13.817 14.652 3.749  0.428  -0.490 O16  QGF 18 
QGF C17  C17  C  0 1 N N N 11.592 -13.916 15.359 5.032  0.998  -0.227 C17  QGF 19 
QGF C18  C18  C  0 1 Y N N 11.327 -14.130 16.828 6.069  -0.094 -0.183 C18  QGF 20 
QGF C19  C19  C  0 1 Y N N 11.120 -15.425 17.289 5.695  -1.410 -0.385 C19  QGF 21 
QGF C20  C20  C  0 1 Y N N 10.873 -15.629 18.641 6.646  -2.413 -0.346 C20  QGF 22 
QGF C21  C21  C  0 1 Y N N 10.832 -14.552 19.524 7.971  -2.101 -0.103 C21  QGF 23 
QGF C23  C23  C  0 1 Y N N 11.040 -13.266 19.066 8.346  -0.784 0.100  C23  QGF 24 
QGF C24  C24  C  0 1 Y N N 11.290 -13.056 17.724 7.395  0.220  0.054  C24  QGF 25 
QGF N26  N26  N  0 1 N N N 10.884 -12.623 7.904  -4.120 0.278  -0.163 N26  QGF 26 
QGF O27  O27  O  0 1 N N N 10.504 -13.909 8.334  -5.141 1.258  -0.209 O27  QGF 27 
QGF C28  C28  C  0 1 N N N 12.208 -12.366 7.940  -3.915 -0.532 -1.221 C28  QGF 28 
QGF O29  O29  O  0 1 N N N 12.939 -13.252 8.348  -4.606 -0.421 -2.212 O29  QGF 29 
QGF C30  C30  C  0 1 Y N N 10.856 -13.489 4.872  -5.818 -1.455 0.925  C30  QGF 30 
QGF N31  N31  N  0 1 Y N N 10.235 -14.669 4.791  -6.768 -0.543 0.863  N31  QGF 31 
QGF C32  C32  C  0 1 Y N N 10.927 -15.792 4.696  -7.612 -0.510 -0.155 C32  QGF 32 
QGF C33  C33  C  0 1 Y N N 12.322 -15.718 4.681  -7.486 -1.453 -1.166 C33  QGF 33 
QGF F34  F34  F  0 1 N N N 13.070 -16.844 4.602  -8.328 -1.452 -2.223 F34  QGF 34 
QGF C35  C35  C  0 1 Y N N 12.946 -14.476 4.770  -6.473 -2.398 -1.064 C35  QGF 35 
QGF N36  N36  N  0 1 Y N N 12.183 -13.398 4.862  -5.665 -2.363 -0.018 N36  QGF 36 
QGF H1   H1   H  0 1 N N N 9.768  -12.142 2.811  -4.356 -2.768 3.730  H1   QGF 37 
QGF H1A  H1A  H  0 1 N N N 8.448  -12.952 3.719  -6.025 -2.955 3.142  H1A  QGF 38 
QGF H1B  H1B  H  0 1 N N N 8.593  -11.162 3.751  -4.668 -3.598 2.186  H1B  QGF 39 
QGF H2   H2   H  0 1 N N N 10.779 -11.374 5.011  -5.143 -0.642 2.779  H2   QGF 40 
QGF H3   H3   H  0 1 N N N 8.317  -11.480 5.963  -2.753 -1.394 2.444  H3   QGF 41 
QGF H3A  H3A  H  0 1 N N N 8.801  -13.172 6.388  -3.223 -2.000 0.838  H3A  QGF 42 
QGF H5   H5   H  0 1 N N N 11.007 -9.917  8.106  -3.059 1.122  2.940  H5   QGF 43 
QGF H5A  H5A  H  0 1 N N N 11.245 -10.348 6.378  -3.676 2.174  1.644  H5A  QGF 44 
QGF H5B  H5B  H  0 1 N N N 9.727  -9.544  6.903  -4.745 0.963  2.392  H5B  QGF 45 
QGF H6   H6   H  0 1 N N N 7.961  -10.846 7.965  -1.191 0.197  1.534  H6   QGF 46 
QGF H6A  H6A  H  0 1 N N N 8.345  -12.488 8.658  -1.535 -0.292 -0.142 H6A  QGF 47 
QGF H11  H11  H  0 1 N N N 7.890  -12.924 10.938 -0.330 1.534  -2.205 H11  QGF 48 
QGF H11A H11A H  0 0 N N N 9.312  -13.999 10.757 0.875  2.839  -2.057 H11A QGF 49 
QGF H12  H12  H  0 1 N N N 8.536  -12.426 13.280 1.198  -0.056 -1.141 H12  QGF 50 
QGF H12A H12A H  0 0 N N N 8.367  -14.201 13.042 2.039  0.728  -2.500 H12A QGF 51 
QGF H13  H13  H  0 1 N N N 10.894 -14.337 12.725 3.080  2.336  -0.911 H13  QGF 52 
QGF H14  H14  H  0 1 N N N 10.747 -11.388 13.516 1.676  0.625  1.192  H14  QGF 53 
QGF H14A H14A H  0 0 N N N 12.236 -12.369 13.261 2.866  1.905  1.531  H14A QGF 54 
QGF H15  H15  H  0 1 N N N 11.761 -12.624 10.895 1.402  3.596  0.513  H15  QGF 55 
QGF H15A H15A H  0 0 N N N 11.555 -10.879 11.286 0.479  2.698  1.745  H15A QGF 56 
QGF H17  H17  H  0 1 N N N 12.169 -14.765 14.965 5.284  1.707  -1.016 H17  QGF 57 
QGF H17A H17A H  0 0 N N N 12.164 -12.986 15.223 5.009  1.516  0.733  H17A QGF 58 
QGF H19  H19  H  0 1 N N N 11.151 -16.261 16.606 4.660  -1.654 -0.574 H19  QGF 59 
QGF H20  H20  H  0 1 N N N 10.711 -16.631 19.011 6.353  -3.440 -0.504 H20  QGF 60 
QGF H23  H23  H  0 1 N N N 11.007 -12.432 19.751 9.381  -0.540 0.290  H23  QGF 61 
QGF HO27 HO27 H  0 0 N N N 11.276 -14.398 8.593  -5.638 1.270  -1.038 HO27 QGF 62 
QGF H28  H28  H  0 1 N N N 12.604 -11.414 7.620  -3.136 -1.279 -1.186 H28  QGF 63 
QGF H32  H32  H  0 1 N N N 10.424 -16.746 4.631  -8.387 0.240  -0.200 H32  QGF 64 
QGF H35  H35  H  0 1 N N N 14.023 -14.395 4.764  -6.345 -3.147 -1.831 H35  QGF 65 
# 
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 
QGF C1  C2   SING N N 1  
QGF CL1 C21  SING N N 2  
QGF C2  C3   SING N N 3  
QGF C2  C30  SING N N 4  
QGF CL2 C24  SING N N 5  
QGF C3  C4   SING N N 6  
QGF C4  C5   SING N N 7  
QGF C4  C6   SING N N 8  
QGF C4  N26  SING N N 9  
QGF C6  S7   SING N N 10 
QGF S7  O8   DOUB N N 11 
QGF S7  O9   DOUB N N 12 
QGF S7  N10  SING N N 13 
QGF N10 C11  SING N N 14 
QGF N10 C15  SING N N 15 
QGF C11 C12  SING N N 16 
QGF C12 C13  SING N N 17 
QGF C13 C14  SING N N 18 
QGF C13 O16  SING N N 19 
QGF C14 C15  SING N N 20 
QGF O16 C17  SING N N 21 
QGF C17 C18  SING N N 22 
QGF C18 C19  DOUB Y N 23 
QGF C18 C24  SING Y N 24 
QGF C19 C20  SING Y N 25 
QGF C20 C21  DOUB Y N 26 
QGF C21 C23  SING Y N 27 
QGF C23 C24  DOUB Y N 28 
QGF N26 O27  SING N N 29 
QGF N26 C28  SING N N 30 
QGF C28 O29  DOUB N N 31 
QGF C30 N31  DOUB Y N 32 
QGF C30 N36  SING Y N 33 
QGF N31 C32  SING Y N 34 
QGF C32 C33  DOUB Y N 35 
QGF C33 F34  SING N N 36 
QGF C33 C35  SING Y N 37 
QGF C35 N36  DOUB Y N 38 
QGF C1  H1   SING N N 39 
QGF C1  H1A  SING N N 40 
QGF C1  H1B  SING N N 41 
QGF C2  H2   SING N N 42 
QGF C3  H3   SING N N 43 
QGF C3  H3A  SING N N 44 
QGF C5  H5   SING N N 45 
QGF C5  H5A  SING N N 46 
QGF C5  H5B  SING N N 47 
QGF C6  H6   SING N N 48 
QGF C6  H6A  SING N N 49 
QGF C11 H11  SING N N 50 
QGF C11 H11A SING N N 51 
QGF C12 H12  SING N N 52 
QGF C12 H12A SING N N 53 
QGF C13 H13  SING N N 54 
QGF C14 H14  SING N N 55 
QGF C14 H14A SING N N 56 
QGF C15 H15  SING N N 57 
QGF C15 H15A SING N N 58 
QGF C17 H17  SING N N 59 
QGF C17 H17A SING N N 60 
QGF C19 H19  SING N N 61 
QGF C20 H20  SING N N 62 
QGF C23 H23  SING N N 63 
QGF O27 HO27 SING N N 64 
QGF C28 H28  SING N N 65 
QGF C32 H32  SING N N 66 
QGF C35 H35  SING N N 67 
# 
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 
QGF SMILES           ACDLabs              12.01 "O=S(=O)(N2CCC(OCc1ccc(Cl)cc1Cl)CC2)CC(N(O)C=O)(C)CC(c3ncc(F)cn3)C"                                                                                                                                   
QGF SMILES_CANONICAL CACTVS               3.370 "C[C@@H](C[C@@](C)(C[S](=O)(=O)N1CC[C@@H](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3"                                                                                                                   
QGF SMILES           CACTVS               3.370 "C[CH](C[C](C)(C[S](=O)(=O)N1CC[CH](CC1)OCc2ccc(Cl)cc2Cl)N(O)C=O)c3ncc(F)cn3"                                                                                                                         
QGF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(cc2Cl)Cl)N(C=O)O)c3ncc(cn3)F"                                                                                                                          
QGF SMILES           "OpenEye OEToolkits" 1.7.0 "CC(CC(C)(CS(=O)(=O)N1CCC(CC1)OCc2ccc(cc2Cl)Cl)N(C=O)O)c3ncc(cn3)F"                                                                                                                                   
QGF InChI            InChI                1.03  "InChI=1S/C23H29Cl2FN4O5S/c1-16(22-27-11-19(26)12-28-22)10-23(2,30(32)15-31)14-36(33,34)29-7-5-20(6-8-29)35-13-17-3-4-18(24)9-21(17)25/h3-4,9,11-12,15-16,20,32H,5-8,10,13-14H2,1-2H3/t16-,23-/m0/s1" 
QGF InChIKey         InChI                1.03  YSYXAGMNRKARQB-HJPURHCSSA-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 
QGF "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S,4S)-1-({4-[(2,4-dichlorobenzyl)oxy]piperidin-1-yl}sulfonyl)-4-(5-fluoropyrimidin-2-yl)-2-methylpentan-2-yl]-N-hydroxyformamide"       
QGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S,4S)-1-[4-[(2,4-dichlorophenyl)methoxy]piperidin-1-yl]sulfonyl-4-(5-fluoropyrimidin-2-yl)-2-methyl-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 
QGF "Create component"     2011-01-07 PDBJ 
QGF "Modify aromatic_flag" 2011-06-04 RCSB 
QGF "Modify descriptor"    2011-06-04 RCSB 
# 
