data_63F # _chem_comp.id 63F _chem_comp.name "N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H26 F6 N6 O6 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 688.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 63F _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 3QGG _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 63F C1 C1 C 0 1 Y N N 23.458 11.553 14.249 -5.629 1.379 0.041 C1 63F 1 63F C2 C2 C 0 1 Y N N 24.415 9.310 14.395 -5.216 -0.625 -1.205 C2 63F 2 63F C3 C3 C 0 1 Y N N 24.394 11.882 13.243 -6.954 1.018 0.188 C3 63F 3 63F C4 C4 C 0 1 Y N N 25.353 9.640 13.391 -6.540 -0.991 -1.061 C4 63F 4 63F C5 C5 C 0 1 Y N N 14.539 11.892 12.621 1.480 3.817 -1.687 C5 63F 5 63F C6 C6 C 0 1 Y N N 16.142 11.072 10.960 3.247 3.941 -0.065 C6 63F 6 63F C7 C7 C 0 1 Y N N 15.597 12.291 13.453 0.603 3.421 -0.696 C7 63F 7 63F C8 C8 C 0 1 Y N N 17.202 11.468 11.793 2.366 3.545 0.922 C8 63F 8 63F C9 C9 C 0 1 Y N N 19.000 5.565 17.538 4.163 -3.816 2.161 C9 63F 9 63F C10 C10 C 0 1 Y N N 18.646 6.615 16.671 3.313 -2.820 2.608 C10 63F 10 63F C11 C11 C 0 1 Y N N 23.471 10.263 14.827 -4.760 0.559 -0.654 C11 63F 11 63F C12 C12 C 0 1 Y N N 25.353 10.933 12.797 -7.413 -0.169 -0.363 C12 63F 12 63F C13 C13 C 0 1 Y N N 14.802 11.280 11.364 2.806 4.078 -1.373 C13 63F 13 63F C14 C14 C 0 1 Y N N 16.917 12.068 13.032 1.045 3.284 0.607 C14 63F 14 63F C15 C15 C 0 1 Y N N 18.742 5.725 18.923 4.054 -4.222 0.825 C15 63F 15 63F C16 C16 C 0 1 Y N N 18.049 7.785 17.221 2.399 -2.282 1.700 C16 63F 16 63F C17 C17 C 0 1 N N N 19.106 4.614 19.873 4.939 -5.283 0.298 C17 63F 17 63F C18 C18 C 0 1 N N N 20.294 9.349 14.856 -1.210 0.650 0.376 C18 63F 18 63F C19 C19 C 0 1 N N N 20.241 4.198 23.060 5.210 -7.528 -2.711 C19 63F 19 63F C20 C20 C 0 1 N N N 18.888 4.522 23.632 6.332 -6.503 -2.890 C20 63F 20 63F C21 C21 C 0 1 N N N 17.148 10.125 16.861 2.262 -0.138 2.660 C21 63F 21 63F C22 C22 C 0 1 N N N 18.177 11.233 16.550 1.265 0.861 3.257 C22 63F 22 63F C23 C23 C 0 1 N N N 17.815 8.856 14.964 0.654 -0.870 0.998 C23 63F 23 63F C24 C24 C 0 1 N N R 18.893 9.875 14.527 -0.409 0.099 1.528 C24 63F 24 63F C25 C25 C 0 1 N N N 18.996 3.957 22.234 5.710 -6.723 -1.510 C25 63F 25 63F C26 C26 C 0 1 N N N 22.469 9.909 15.900 -3.315 0.955 -0.813 C26 63F 26 63F C27 C27 C 0 1 N N N 26.086 10.985 10.497 -9.119 -1.763 -0.814 C27 63F 27 63F C28 C28 C 0 1 N N N 12.927 11.731 9.937 5.021 4.720 -1.951 C28 63F 28 63F N29 N29 N 0 1 Y N N 18.164 6.866 19.413 3.154 -3.652 0.033 N29 63F 29 63F N30 N30 N 0 1 Y N N 17.827 7.871 18.575 2.366 -2.728 0.450 N30 63F 30 63F N31 N31 N 0 1 N N N 17.683 8.829 16.421 1.528 -1.283 2.104 N31 63F 31 63F N32 N32 N 0 1 N N N 18.578 11.215 15.110 0.270 1.200 2.228 N32 63F 32 63F N33 N33 N 0 1 N N N 18.764 4.844 21.149 4.833 -5.672 -0.988 N33 63F 33 63F N34 N34 N 0 1 N N N 21.107 10.180 15.490 -2.536 0.420 0.307 N34 63F 34 63F O35 O35 O 0 1 N N N 19.665 3.578 19.484 5.763 -5.804 1.025 O35 63F 35 63F O36 O36 O 0 1 N N N 20.624 8.215 14.548 -0.662 1.301 -0.488 O36 63F 36 63F O37 O37 O 0 1 N N N 17.879 13.729 14.867 0.252 3.536 3.025 O37 63F 37 63F O38 O38 O 0 1 N N N 19.433 12.644 13.160 -1.370 2.782 1.279 O38 63F 38 63F O39 O39 O 0 1 N N N 26.234 11.341 11.810 -8.717 -0.527 -0.220 O39 63F 39 63F O40 O40 O 0 1 N N N 13.828 10.862 10.477 3.671 4.468 -2.346 O40 63F 40 63F F41 F41 F 0 1 N N N 27.267 11.014 9.824 -8.378 -2.811 -0.258 F41 63F 41 63F F42 F42 F 0 1 N N N 25.614 9.713 10.412 -10.481 -1.975 -0.572 F42 63F 42 63F F43 F43 F 0 1 N N N 25.199 11.786 9.847 -8.893 -1.713 -2.194 F43 63F 43 63F F44 F44 F 0 1 N N N 11.724 11.672 10.564 5.572 3.556 -1.403 F44 63F 44 63F F45 F45 F 0 1 N N N 13.342 13.021 9.939 5.769 5.108 -3.068 F45 63F 45 63F F46 F46 F 0 1 N N N 12.750 11.395 8.640 5.045 5.742 -0.996 F46 63F 46 63F S47 S47 S 0 1 N N N 18.280 12.564 14.060 -0.077 2.779 1.868 S47 63F 47 63F H1 H1 H 0 1 N N N 22.734 12.285 14.576 -5.272 2.306 0.467 H1 63F 48 63F H2 H2 H 0 1 N N N 24.422 8.323 14.833 -4.535 -1.264 -1.748 H2 63F 49 63F H3 H3 H 0 1 N N N 24.380 12.870 12.806 -7.632 1.659 0.732 H3 63F 50 63F H4 H4 H 0 1 N N N 26.076 8.904 13.072 -6.895 -1.915 -1.492 H4 63F 51 63F H5 H5 H 0 1 N N N 13.519 12.051 12.937 1.135 3.920 -2.705 H5 63F 52 63F H6 H6 H 0 1 N N N 16.351 10.607 10.008 4.279 4.144 0.181 H6 63F 53 63F H7 H7 H 0 1 N N N 15.398 12.763 14.404 -0.430 3.217 -0.940 H7 63F 54 63F H8 H8 H 0 1 N N N 18.225 11.313 11.485 2.709 3.437 1.940 H8 63F 55 63F H9 H9 H 0 1 N N N 19.456 4.662 17.159 4.892 -4.263 2.821 H9 63F 56 63F H10 H10 H 0 1 N N N 18.824 6.535 15.609 3.355 -2.470 3.629 H10 63F 57 63F H19 H19 H 0 1 N N N 21.115 4.839 22.873 4.229 -7.275 -3.114 H19 63F 58 63F H19A H19A H 0 0 N N N 21.020 3.503 23.406 5.480 -8.583 -2.758 H19A 63F 59 63F H20 H20 H 0 1 N N N 18.375 4.136 24.525 7.340 -6.884 -3.054 H20 63F 60 63F H20A H20A H 0 0 N N N 18.469 5.474 23.992 6.089 -5.576 -3.410 H20A 63F 61 63F H21 H21 H 0 1 N N N 16.955 10.095 17.944 2.833 0.347 1.868 H21 63F 62 63F H21A H21A H 0 0 N N N 16.209 10.335 16.328 2.941 -0.484 3.439 H21A 63F 63 63F H22 H22 H 0 1 N N N 17.728 12.210 16.782 0.766 0.412 4.115 H22 63F 64 63F H22A H22A H 0 0 N N N 19.071 11.072 17.170 1.792 1.763 3.567 H22A 63F 65 63F H23 H23 H 0 1 N N N 16.850 9.144 14.522 0.166 -1.747 0.573 H23 63F 66 63F H23A H23A H 0 0 N N N 18.105 7.855 14.612 1.247 -0.374 0.230 H23A 63F 67 63F H24 H24 H 0 1 N N N 18.885 10.005 13.435 -1.071 -0.424 2.217 H24 63F 68 63F H25 H25 H 0 1 N N N 18.558 3.096 21.708 6.308 -7.249 -0.766 H25 63F 69 63F H26 H26 H 0 1 N N N 22.560 8.836 16.124 -2.929 0.553 -1.749 H26 63F 70 63F H26A H26A H 0 0 N N N 22.690 10.507 16.796 -3.236 2.042 -0.824 H26A 63F 71 63F HN33 HN33 H 0 0 N N N 18.309 5.710 21.353 4.176 -5.257 -1.568 HN33 63F 72 63F HN34 HN34 H 0 0 N N N 20.744 11.086 15.708 -2.975 -0.100 0.998 HN34 63F 73 # 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 63F C1 C3 DOUB Y N 1 63F C1 C11 SING Y N 2 63F C2 C4 SING Y N 3 63F C2 C11 DOUB Y N 4 63F C3 C12 SING Y N 5 63F C4 C12 DOUB Y N 6 63F C5 C7 DOUB Y N 7 63F C5 C13 SING Y N 8 63F C6 C8 SING Y N 9 63F C6 C13 DOUB Y N 10 63F C7 C14 SING Y N 11 63F C8 C14 DOUB Y N 12 63F C9 C10 DOUB Y N 13 63F C9 C15 SING Y N 14 63F C10 C16 SING Y N 15 63F C11 C26 SING N N 16 63F C12 O39 SING N N 17 63F C13 O40 SING N N 18 63F C14 S47 SING N N 19 63F C15 C17 SING N N 20 63F C15 N29 DOUB Y N 21 63F C16 N30 DOUB Y N 22 63F C16 N31 SING N N 23 63F C17 N33 SING N N 24 63F C17 O35 DOUB N N 25 63F C18 C24 SING N N 26 63F C18 N34 SING N N 27 63F C18 O36 DOUB N N 28 63F C19 C20 SING N N 29 63F C19 C25 SING N N 30 63F C20 C25 SING N N 31 63F C21 C22 SING N N 32 63F C21 N31 SING N N 33 63F C22 N32 SING N N 34 63F C23 C24 SING N N 35 63F C23 N31 SING N N 36 63F C24 N32 SING N N 37 63F C25 N33 SING N N 38 63F C26 N34 SING N N 39 63F C27 O39 SING N N 40 63F C27 F41 SING N N 41 63F C27 F42 SING N N 42 63F C27 F43 SING N N 43 63F C28 O40 SING N N 44 63F C28 F44 SING N N 45 63F C28 F45 SING N N 46 63F C28 F46 SING N N 47 63F N29 N30 SING Y N 48 63F N32 S47 SING N N 49 63F O37 S47 DOUB N N 50 63F O38 S47 DOUB N N 51 63F C1 H1 SING N N 52 63F C2 H2 SING N N 53 63F C3 H3 SING N N 54 63F C4 H4 SING N N 55 63F C5 H5 SING N N 56 63F C6 H6 SING N N 57 63F C7 H7 SING N N 58 63F C8 H8 SING N N 59 63F C9 H9 SING N N 60 63F C10 H10 SING N N 61 63F C19 H19 SING N N 62 63F C19 H19A SING N N 63 63F C20 H20 SING N N 64 63F C20 H20A SING N N 65 63F C21 H21 SING N N 66 63F C21 H21A SING N N 67 63F C22 H22 SING N N 68 63F C22 H22A SING N N 69 63F C23 H23 SING N N 70 63F C23 H23A SING N N 71 63F C24 H24 SING N N 72 63F C25 H25 SING N N 73 63F C26 H26 SING N N 74 63F C26 H26A SING N N 75 63F N33 HN33 SING N N 76 63F N34 HN34 SING N N 77 # 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 63F SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC(F)(F)F)cc1)N5C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CN(c4nnc(C(=O)NC3CC3)cc4)CC5" 63F SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)Oc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)cc1" 63F SMILES CACTVS 3.370 "FC(F)(F)Oc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(nn4)C(=O)NC5CC5)cc1" 63F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)C(=O)NC5CC5)OC(F)(F)F" 63F SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)C(=O)NC5CC5)OC(F)(F)F" 63F InChI InChI 1.03 "InChI=1S/C28H26F6N6O6S/c29-27(30,31)45-19-5-1-17(2-6-19)15-35-26(42)23-16-39(24-12-11-22(37-38-24)25(41)36-18-3-4-18)13-14-40(23)47(43,44)21-9-7-20(8-10-21)46-28(32,33)34/h1-2,5-12,18,23H,3-4,13-16H2,(H,35,42)(H,36,41)/t23-/m1/s1" 63F InChIKey InChI 1.03 JCQJKQDMSHSQRB-HSZRJFAPSA-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 63F "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyclopropyl-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide" 63F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-cyclopropyl-6-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonyl-piperazin-1-yl]pyridazine-3-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 63F "Create component" 2011-02-12 RCSB 63F "Modify aromatic_flag" 2011-06-04 RCSB 63F "Modify descriptor" 2011-06-04 RCSB #