data_26F
# 
_chem_comp.id                                    26F 
_chem_comp.name                                  "(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H28 F3 N5 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-02-12 
_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                        611.590 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     26F 
_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        3QGE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
26F C1   C1   C 0 1 Y N N 20.111 6.304  71.856 -6.104  -1.139 -0.124 C1   26F 1  
26F C2   C2   C 0 1 Y N N 22.456 6.905  72.267 -5.823  0.533  1.569  C2   26F 2  
26F C3   C3   C 0 1 Y N N 19.743 7.112  72.959 -7.444  -0.817 -0.224 C3   26F 3  
26F C4   C4   C 0 1 Y N N 22.095 7.713  73.368 -7.162  0.859  1.473  C4   26F 4  
26F C5   C5   C 0 1 Y N N 28.047 -0.049 73.718 1.090   -3.575 1.210  C5   26F 5  
26F C6   C6   C 0 1 Y N N 26.215 0.523  75.226 2.893   -3.230 -0.339 C6   26F 6  
26F C7   C7   C 0 1 Y N N 27.750 1.060  72.911 0.212   -2.999 0.312  C7   26F 7  
26F C8   C8   C 0 1 Y N N 25.904 1.638  74.421 2.011   -2.655 -1.233 C8   26F 8  
26F C9   C9   C 0 1 Y N N 21.675 0.039  69.139 2.650   3.968  -1.343 C9   26F 9  
26F C10  C10  C 0 1 Y N N 21.473 6.209  71.511 -5.295  -0.465 0.771  C10  26F 10 
26F C11  C11  C 0 1 Y N N 20.722 7.819  73.734 -7.977  0.184  0.575  C11  26F 11 
26F C12  C12  C 0 1 Y N N 27.272 -0.330 74.885 2.434   -3.692 0.886  C12  26F 12 
26F C13  C13  C 0 1 Y N N 26.670 1.885  73.265 0.672   -2.539 -0.908 C13  26F 13 
26F C14  C14  C 0 1 Y N N 23.051 0.321  68.901 1.748   3.186  -0.627 C14  26F 14 
26F C15  C15  C 0 1 Y N N 20.852 -0.176 68.000 3.440   4.874  -0.645 C15  26F 15 
26F C16  C16  C 0 1 Y N N 22.665 0.087  66.601 2.442   4.204  1.324  C16  26F 16 
26F C17  C17  C 0 1 N N N 22.619 3.105  71.260 -1.725  -0.143 -0.139 C17  26F 17 
26F C18  C18  C 0 1 N N N 25.399 0.781  69.628 1.743   1.323  -2.065 C18  26F 18 
26F C19  C19  C 0 1 N N N 25.673 2.276  69.818 0.813   0.446  -2.910 C19  26F 19 
26F C20  C20  C 0 1 N N N 23.717 0.806  71.295 0.066   1.567  -0.330 C20  26F 20 
26F C21  C21  C 0 1 N N R 23.872 2.297  71.618 -0.932  0.700  -1.104 C21  26F 21 
26F C22  C22  C 0 1 N N N 18.892 8.577  75.134 -9.774  1.544  1.332  C22  26F 22 
26F C23  C23  C 0 1 N N N 18.680 -0.686 67.100 5.106   6.560  -0.512 C23  26F 23 
26F C24  C24  C 0 1 N N N 24.552 0.413  65.171 3.189   5.281  3.303  C24  26F 24 
26F C25  C25  C 0 1 N N N 21.898 5.353  70.346 -3.834  -0.819 0.878  C25  26F 25 
26F C26  C26  C 0 1 N N N 28.784 -1.657 76.094 4.669   -4.345 1.368  C26  26F 26 
26F N27  N27  N 0 1 Y N N 23.515 0.312  67.621 1.673   3.331  0.694  N27  26F 27 
26F N28  N28  N 0 1 Y N N 21.349 -0.158 66.719 3.309   4.963  0.675  N28  26F 28 
26F N29  N29  N 0 1 N N N 24.002 0.439  69.888 0.939   2.270  -1.280 N29  26F 29 
26F N30  N30  N 0 1 N N N 25.139 2.831  71.087 -0.182  -0.171 -2.021 N30  26F 30 
26F N31  N31  N 0 1 N N N 22.842 4.342  70.767 -3.063  0.001  -0.060 N31  26F 31 
26F O32  O32  O 0 1 N N N 21.509 2.586  71.434 -1.160  -0.952 0.566  O32  26F 32 
26F O33  O33  O 0 1 N N N 27.516 3.721  71.602 -0.059  -2.253 -3.341 O33  26F 33 
26F O34  O34  O 0 1 N N N 25.564 4.213  73.202 -1.753  -2.008 -1.520 O34  26F 34 
26F O35  O35  O 0 1 N N N 20.276 8.576  74.803 -9.294  0.503  0.479  O35  26F 35 
26F O36  O36  O 0 1 N N N 27.494 -1.376 75.741 3.300   -4.258 1.768  O36  26F 36 
26F O37  O37  O 0 1 N N N 19.514 -0.413 68.212 4.332   5.655  -1.302 O37  26F 37 
26F O38  O38  O 0 1 N N N 23.158 0.116  65.339 2.338   4.325  2.669  O38  26F 38 
26F F39  F39  F 0 1 N N N 29.496 -0.526 76.355 5.167   -3.061 1.124  F39  26F 39 
26F F40  F40  F 0 1 N N N 28.829 -2.486 77.158 5.415   -4.950 2.385  F40  26F 40 
26F F41  F41  F 0 1 N N N 29.445 -2.286 75.083 4.766   -5.112 0.201  F41  26F 41 
26F S42  S42  S 0 1 N N N 26.276 3.303  72.288 -0.450  -1.805 -2.051 S42  26F 42 
26F H1   H1   H 0 1 N N N 19.361 5.771  71.290 -5.690  -1.922 -0.742 H1   26F 43 
26F H2   H2   H 0 1 N N N 23.497 6.814  71.995 -5.189  1.059  2.267  H2   26F 44 
26F H3   H3   H 0 1 N N N 18.699 7.198  73.224 -8.076  -1.344 -0.923 H3   26F 45 
26F H4   H4   H 0 1 N N N 22.851 8.245  73.926 -7.575  1.639  2.096  H4   26F 46 
26F H5   H5   H 0 1 N N N 28.870 -0.697 73.454 0.731   -3.930 2.165  H5   26F 47 
26F H6   H6   H 0 1 N N N 25.633 0.325  76.114 3.939   -3.320 -0.593 H6   26F 48 
26F H7   H7   H 0 1 N N N 28.341 1.275  72.033 -0.834  -2.908 0.564  H7   26F 49 
26F H8   H8   H 0 1 N N N 25.089 2.294  74.687 2.368   -2.296 -2.187 H8   26F 50 
26F H9   H9   H 0 1 N N N 21.275 -0.009 70.141 2.737   3.870  -2.415 H9   26F 51 
26F H18  H18  H 0 1 N N N 25.639 0.510  68.589 2.324   0.693  -1.391 H18  26F 52 
26F H18A H18A H 0 0 N N N 26.034 0.217  70.327 2.418   1.875  -2.720 H18A 26F 53 
26F H19  H19  H 0 1 N N N 26.763 2.425  69.814 0.308   1.061  -3.655 H19  26F 54 
26F H19A H19A H 0 0 N N N 25.200 2.817  68.985 1.394   -0.331 -3.406 H19A 26F 55 
26F H20  H20  H 0 1 N N N 24.419 0.251  71.934 -0.475  2.295  0.273  H20  26F 56 
26F H20A H20A H 0 0 N N N 22.676 0.524  71.510 0.671   0.934  0.320  H20A 26F 57 
26F H21  H21  H 0 1 N N N 23.952 2.410  72.709 -1.608  1.339  -1.673 H21  26F 58 
26F H22  H22  H 0 1 N N N 18.723 9.229  76.004 -9.233  2.467  1.120  H22  26F 59 
26F H22A H22A H 0 0 N N N 18.311 8.950  74.278 -10.838 1.699  1.154  H22A 26F 60 
26F H22B H22B H 0 0 N N N 18.572 7.553  75.376 -9.616  1.262  2.373  H22B 26F 61 
26F H23  H23  H 0 1 N N N 17.649 -0.850 67.446 5.689   5.998  0.217  H23  26F 62 
26F H23A H23A H 0 0 N N N 18.702 0.168  66.407 5.778   7.124  -1.159 H23A 26F 63 
26F H23B H23B H 0 0 N N N 19.041 -1.587 66.583 4.440   7.249  0.008  H23B 26F 64 
26F H24  H24  H 0 1 N N N 24.804 0.401  64.100 2.981   6.274  2.903  H24  26F 65 
26F H24A H24A H 0 0 N N N 24.767 1.408  65.587 3.005   5.276  4.377  H24A 26F 66 
26F H24B H24B H 0 0 N N N 25.154 -0.342 65.697 4.231   5.023  3.111  H24B 26F 67 
26F H25  H25  H 0 1 N N N 21.011 4.860  69.921 -3.488  -0.630 1.895  H25  26F 68 
26F H25A H25A H 0 0 N N N 22.372 5.992  69.586 -3.696  -1.873 0.637  H25A 26F 69 
26F HN31 HN31 H 0 0 N N N 23.805 4.597  70.680 -3.515  0.648  -0.624 HN31 26F 70 
# 
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 
26F C1  C3   DOUB Y N 1  
26F C1  C10  SING Y N 2  
26F C2  C4   SING Y N 3  
26F C2  C10  DOUB Y N 4  
26F C3  C11  SING Y N 5  
26F C4  C11  DOUB Y N 6  
26F C5  C7   DOUB Y N 7  
26F C5  C12  SING Y N 8  
26F C6  C8   SING Y N 9  
26F C6  C12  DOUB Y N 10 
26F C7  C13  SING Y N 11 
26F C8  C13  DOUB Y N 12 
26F C9  C14  DOUB Y N 13 
26F C9  C15  SING Y N 14 
26F C10 C25  SING N N 15 
26F C11 O35  SING N N 16 
26F C12 O36  SING N N 17 
26F C13 S42  SING N N 18 
26F C14 N27  SING Y N 19 
26F C14 N29  SING N N 20 
26F C15 N28  DOUB Y N 21 
26F C15 O37  SING N N 22 
26F C16 N27  DOUB Y N 23 
26F C16 N28  SING Y N 24 
26F C16 O38  SING N N 25 
26F C17 C21  SING N N 26 
26F C17 N31  SING N N 27 
26F C17 O32  DOUB N N 28 
26F C18 C19  SING N N 29 
26F C18 N29  SING N N 30 
26F C19 N30  SING N N 31 
26F C20 C21  SING N N 32 
26F C20 N29  SING N N 33 
26F C21 N30  SING N N 34 
26F C22 O35  SING N N 35 
26F C23 O37  SING N N 36 
26F C24 O38  SING N N 37 
26F C25 N31  SING N N 38 
26F C26 O36  SING N N 39 
26F C26 F39  SING N N 40 
26F C26 F40  SING N N 41 
26F C26 F41  SING N N 42 
26F N30 S42  SING N N 43 
26F O33 S42  DOUB N N 44 
26F O34 S42  DOUB N N 45 
26F C1  H1   SING N N 46 
26F C2  H2   SING N N 47 
26F C3  H3   SING N N 48 
26F C4  H4   SING N N 49 
26F C5  H5   SING N N 50 
26F C6  H6   SING N N 51 
26F C7  H7   SING N N 52 
26F C8  H8   SING N N 53 
26F C9  H9   SING N N 54 
26F C18 H18  SING N N 55 
26F C18 H18A SING N N 56 
26F C19 H19  SING N N 57 
26F C19 H19A SING N N 58 
26F C20 H20  SING N N 59 
26F C20 H20A SING N N 60 
26F C21 H21  SING N N 61 
26F C22 H22  SING N N 62 
26F C22 H22A SING N N 63 
26F C22 H22B SING N N 64 
26F C23 H23  SING N N 65 
26F C23 H23A SING N N 66 
26F C23 H23B SING N N 67 
26F C24 H24  SING N N 68 
26F C24 H24A SING N N 69 
26F C24 H24B SING N N 70 
26F C25 H25  SING N N 71 
26F C25 H25A SING N N 72 
26F N31 HN31 SING N N 73 
# 
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 
26F SMILES           ACDLabs              12.01 "O=S(=O)(c1ccc(OC(F)(F)F)cc1)N4C(C(=O)NCc2ccc(OC)cc2)CN(c3nc(OC)nc(OC)c3)CC4" 
26F SMILES_CANONICAL CACTVS               3.370 "COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4cc(OC)nc(OC)n4)cc1" 
26F SMILES           CACTVS               3.370 "COc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4cc(OC)nc(OC)n4)cc1" 
26F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4cc(nc(n4)OC)OC" 
26F SMILES           "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4cc(nc(n4)OC)OC" 
26F InChI            InChI                1.03  
"InChI=1S/C26H28F3N5O7S/c1-38-18-6-4-17(5-7-18)15-30-24(35)21-16-33(22-14-23(39-2)32-25(31-22)40-3)12-13-34(21)42(36,37)20-10-8-19(9-11-20)41-26(27,28)29/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,30,35)/t21-/m1/s1" 
26F InChIKey         InChI                1.03  KPMIAKLULQWSOC-OAQYLSRUSA-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 
26F "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide"        
26F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonyl-piperazine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
26F "Create component"     2011-02-12 RCSB 
26F "Modify aromatic_flag" 2011-06-04 RCSB 
26F "Modify descriptor"    2011-06-04 RCSB 
# 
