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 #