data_33F # _chem_comp.id 33F _chem_comp.name "N-[(2S)-butan-2-yl]-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 "C29 H30 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 704.641 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 33F _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 3QGI _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 33F C1 C1 C 0 1 Y N N 7.531 33.194 49.156 -5.852 1.134 -0.018 C1 33F 1 33F C2 C2 C 0 1 Y N N 7.898 34.989 50.778 -5.291 -0.859 -1.222 C2 33F 2 33F C3 C3 C 0 1 Y N N 8.732 32.575 49.557 -7.153 0.689 0.118 C3 33F 3 33F C4 C4 C 0 1 Y N N 9.094 34.362 51.185 -6.590 -1.309 -1.089 C4 33F 4 33F C5 C5 C 0 1 Y N N 7.301 43.208 46.142 1.106 4.004 -1.694 C5 33F 5 33F C6 C6 C 0 1 Y N N 9.324 41.906 45.613 2.838 4.272 -0.052 C6 33F 6 33F C7 C7 C 0 1 Y N N 6.911 42.241 47.076 0.243 3.568 -0.709 C7 33F 7 33F C8 C8 C 0 1 Y N N 8.938 40.927 46.556 1.970 3.835 0.930 C8 33F 8 33F C9 C9 C 0 1 Y N N 2.995 35.235 43.753 4.227 -3.369 2.326 C9 33F 9 33F C10 C10 C 0 1 Y N N 3.985 36.171 44.142 3.308 -2.424 2.743 C10 33F 10 33F C11 C11 C 0 1 Y N N 7.116 34.397 49.762 -4.922 0.361 -0.687 C11 33F 11 33F C12 C12 C 0 1 Y N N 9.517 33.158 50.581 -7.526 -0.535 -0.418 C12 33F 12 33F C13 C13 C 0 1 Y N N 8.507 43.055 45.414 2.408 4.357 -1.368 C13 33F 13 33F C14 C14 C 0 1 Y N N 7.730 41.105 47.258 0.674 3.483 0.602 C14 33F 14 33F C15 C15 C 0 1 Y N N 1.679 35.421 44.215 4.165 -3.804 0.996 C15 33F 15 33F C16 C16 C 0 1 Y N N 3.596 37.248 44.980 2.374 -1.962 1.814 C16 33F 16 33F C17 C17 C 0 1 N N N 0.600 34.446 43.804 5.125 -4.813 0.500 C17 33F 17 33F C18 C18 C 0 1 N N N 6.343 36.405 47.269 -1.401 0.703 0.389 C18 33F 18 33F C19 C19 C 0 1 N N N 4.128 39.318 46.269 2.082 0.184 2.733 C19 33F 19 33F C20 C20 C 0 1 N N N 4.641 39.155 47.706 1.013 1.126 3.299 C20 33F 20 33F C21 C21 C 0 1 N N N 5.947 38.046 45.319 0.549 -0.680 1.064 C21 33F 21 33F C22 C22 C 0 1 N N R 6.563 37.828 46.720 -0.582 0.226 1.561 C22 33F 22 33F C23 C23 C 0 1 N N N -2.618 35.888 42.791 6.804 -4.732 -3.107 C23 33F 23 33F C24 C24 C 0 1 N N N -1.983 32.695 45.028 5.496 -7.633 -0.942 C24 33F 24 33F C25 C25 C 0 1 N N N 5.836 35.073 49.327 -3.504 0.849 -0.833 C25 33F 25 33F C26 C26 C 0 1 N N N -2.966 34.791 43.806 6.169 -6.087 -2.786 C26 33F 26 33F C27 C27 C 0 1 N N S -1.784 33.827 44.007 6.014 -6.231 -1.271 C27 33F 27 33F C28 C28 C 0 1 N N N 11.892 33.131 50.651 -9.116 -2.245 -0.863 C28 33F 28 33F C29 C29 C 0 1 N N N 10.167 44.216 44.100 4.584 5.133 -1.928 C29 33F 29 33F N30 N30 N 0 1 Y N N 1.360 36.470 45.016 3.240 -3.308 0.182 N30 33F 30 33F N31 N31 N 0 1 Y N N 2.306 37.354 45.407 2.388 -2.431 0.571 N31 33F 31 33F N32 N32 N 0 1 N N N 4.489 38.187 45.409 1.433 -1.016 2.188 N32 33F 32 33F N33 N33 N 0 1 N N N 6.090 38.878 47.664 0.013 1.381 2.251 N33 33F 33 33F N34 N34 N 0 1 N N N -0.613 34.653 44.325 5.063 -5.231 -0.780 N34 33F 34 33F N35 N35 N 0 1 N N N 6.073 36.299 48.584 -2.708 0.385 0.306 N35 33F 35 33F O36 O36 O 0 1 N N N 0.842 33.486 43.060 5.970 -5.266 1.247 O36 33F 36 33F O37 O37 O 0 1 N N N 6.421 35.431 46.533 -0.883 1.373 -0.479 O37 33F 37 33F O38 O38 O 0 1 N N N 6.482 40.638 49.487 -0.169 3.724 3.004 O38 33F 38 33F O39 O39 O 0 1 N N N 8.388 39.070 48.744 -1.713 2.835 1.252 O39 33F 39 33F O40 O40 O 0 1 N N N 10.696 32.620 51.055 -8.804 -0.975 -0.286 O40 33F 40 33F O41 O41 O 0 1 N N N 8.902 44.000 44.496 3.260 4.786 -2.336 O41 33F 41 33F F42 F42 F 0 1 N N N 12.002 33.222 49.321 -8.317 -3.232 -0.278 F42 33F 42 33F F43 F43 F 0 1 N N N 12.135 34.363 51.158 -10.465 -2.541 -0.636 F43 33F 43 33F F44 F44 F 0 1 N N N 12.877 32.301 51.073 -8.874 -2.203 -2.240 F44 33F 44 33F F45 F45 F 0 1 N N N 11.033 44.300 45.123 5.201 4.018 -1.351 F45 33F 45 33F F46 F46 F 0 1 N N N 10.574 43.247 43.271 5.321 5.551 -3.041 F46 33F 46 33F F47 F47 F 0 1 N N N 10.183 45.389 43.425 4.527 6.170 -0.990 F47 33F 47 33F S48 S48 S 0 1 N N N 7.219 39.900 48.452 -0.431 2.927 1.857 S48 33F 48 33F H1 H1 H 0 1 N N N 6.927 32.745 48.382 -5.563 2.089 0.396 H1 33F 49 33F H2 H2 H 0 1 N N N 7.583 35.913 51.239 -4.562 -1.462 -1.744 H2 33F 50 33F H3 H3 H 0 1 N N N 9.053 31.658 49.084 -7.879 1.294 0.641 H3 33F 51 33F H4 H4 H 0 1 N N N 9.692 34.807 51.966 -6.878 -2.262 -1.508 H4 33F 52 33F H5 H5 H 0 1 N N N 6.679 44.075 45.975 0.770 4.066 -2.719 H5 33F 53 33F H6 H6 H 0 1 N N N 10.235 41.783 45.046 3.851 4.546 0.205 H6 33F 54 33F H7 H7 H 0 1 N N N 6.002 42.361 47.646 -0.771 3.293 -0.962 H7 33F 55 33F H8 H8 H 0 1 N N N 9.557 40.060 46.735 2.305 3.768 1.955 H8 33F 56 33F H9 H9 H 0 1 N N N 3.245 34.399 43.117 4.974 -3.756 3.003 H9 33F 57 33F H10 H10 H 0 1 N N N 5.007 36.068 43.810 3.312 -2.055 3.758 H10 33F 58 33F H19 H19 H 0 1 N N N 3.031 39.396 46.298 2.632 0.692 1.940 H19 33F 59 33F H19A H19A H 0 0 N N N 4.568 40.232 45.844 2.770 -0.104 3.527 H19A 33F 60 33F H20 H20 H 0 1 N N N 4.456 40.079 48.273 0.532 0.659 4.158 H20 33F 61 33F H20A H20A H 0 0 N N N 4.118 38.320 48.194 1.476 2.066 3.600 H20A 33F 62 33F H21 H21 H 0 1 N N N 6.370 38.961 44.879 0.127 -1.595 0.647 H21 33F 63 33F H21A H21A H 0 0 N N N 6.186 37.181 44.683 1.120 -0.160 0.294 H21A 33F 64 33F H22 H22 H 0 1 N N N 7.653 37.926 46.613 -1.219 -0.328 2.251 H22 33F 65 33F H23 H23 H 0 1 N N N -3.479 36.561 42.668 6.914 -4.629 -4.187 H23 33F 66 33F H23A H23A H 0 0 N N N -1.753 36.463 43.154 6.166 -3.933 -2.729 H23A 33F 67 33F H23B H23B H 0 0 N N N -2.372 35.427 41.823 7.784 -4.669 -2.634 H23B 33F 68 33F H24 H24 H 0 1 N N N -1.072 32.081 45.078 6.203 -8.377 -1.308 H24 33F 69 33F H24A H24A H 0 0 N N N -2.188 33.127 46.019 5.385 -7.735 0.137 H24A 33F 70 33F H24B H24B H 0 0 N N N -2.832 32.067 44.718 4.529 -7.784 -1.422 H24B 33F 71 33F H25 H25 H 0 1 N N N 5.278 34.378 48.682 -3.078 0.457 -1.757 H25 33F 72 33F H25A H25A H 0 0 N N N 5.251 35.319 50.225 -3.495 1.938 -0.863 H25A 33F 73 33F H26 H26 H 0 1 N N N -3.211 35.261 44.770 5.189 -6.150 -3.259 H26 33F 74 33F H26A H26A H 0 0 N N N -3.831 34.222 43.434 6.807 -6.885 -3.164 H26A 33F 75 33F H27 H27 H 0 1 N N N -1.659 33.262 43.071 6.981 -6.079 -0.791 H27 33F 76 33F HN34 HN34 H 0 0 N N N -0.729 35.412 44.966 4.388 -4.869 -1.376 HN34 33F 77 33F HN35 HN35 H 0 0 N N N 6.031 37.153 49.103 -3.122 -0.151 1.001 HN35 33F 78 # 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 33F C1 C3 DOUB Y N 1 33F C1 C11 SING Y N 2 33F C2 C4 SING Y N 3 33F C2 C11 DOUB Y N 4 33F C3 C12 SING Y N 5 33F C4 C12 DOUB Y N 6 33F C5 C7 DOUB Y N 7 33F C5 C13 SING Y N 8 33F C6 C8 SING Y N 9 33F C6 C13 DOUB Y N 10 33F C7 C14 SING Y N 11 33F C8 C14 DOUB Y N 12 33F C9 C10 DOUB Y N 13 33F C9 C15 SING Y N 14 33F C10 C16 SING Y N 15 33F C11 C25 SING N N 16 33F C12 O40 SING N N 17 33F C13 O41 SING N N 18 33F C14 S48 SING N N 19 33F C15 C17 SING N N 20 33F C15 N30 DOUB Y N 21 33F C16 N31 DOUB Y N 22 33F C16 N32 SING N N 23 33F C17 N34 SING N N 24 33F C17 O36 DOUB N N 25 33F C18 C22 SING N N 26 33F C18 N35 SING N N 27 33F C18 O37 DOUB N N 28 33F C19 C20 SING N N 29 33F C19 N32 SING N N 30 33F C20 N33 SING N N 31 33F C21 C22 SING N N 32 33F C21 N32 SING N N 33 33F C22 N33 SING N N 34 33F C23 C26 SING N N 35 33F C24 C27 SING N N 36 33F C25 N35 SING N N 37 33F C26 C27 SING N N 38 33F C27 N34 SING N N 39 33F C28 O40 SING N N 40 33F C28 F42 SING N N 41 33F C28 F43 SING N N 42 33F C28 F44 SING N N 43 33F C29 O41 SING N N 44 33F C29 F45 SING N N 45 33F C29 F46 SING N N 46 33F C29 F47 SING N N 47 33F N30 N31 SING Y N 48 33F N33 S48 SING N N 49 33F O38 S48 DOUB N N 50 33F O39 S48 DOUB N N 51 33F C1 H1 SING N N 52 33F C2 H2 SING N N 53 33F C3 H3 SING N N 54 33F C4 H4 SING N N 55 33F C5 H5 SING N N 56 33F C6 H6 SING N N 57 33F C7 H7 SING N N 58 33F C8 H8 SING N N 59 33F C9 H9 SING N N 60 33F C10 H10 SING N N 61 33F C19 H19 SING N N 62 33F C19 H19A SING N N 63 33F C20 H20 SING N N 64 33F C20 H20A SING N N 65 33F C21 H21 SING N N 66 33F C21 H21A SING N N 67 33F C22 H22 SING N N 68 33F C23 H23 SING N N 69 33F C23 H23A SING N N 70 33F C23 H23B SING N N 71 33F C24 H24 SING N N 72 33F C24 H24A SING N N 73 33F C24 H24B SING N N 74 33F C25 H25 SING N N 75 33F C25 H25A SING N N 76 33F C26 H26 SING N N 77 33F C26 H26A SING N N 78 33F C27 H27 SING N N 79 33F N34 HN34 SING N N 80 33F N35 HN35 SING N N 81 # 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 33F SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC(F)(F)F)cc1)N4C(C(=O)NCc2ccc(OC(F)(F)F)cc2)CN(c3nnc(C(=O)NC(C)CC)cc3)CC4" 33F SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)NC(=O)c1ccc(nn1)N2CCN([C@H](C2)C(=O)NCc3ccc(OC(F)(F)F)cc3)[S](=O)(=O)c4ccc(OC(F)(F)F)cc4" 33F SMILES CACTVS 3.370 "CC[CH](C)NC(=O)c1ccc(nn1)N2CCN([CH](C2)C(=O)NCc3ccc(OC(F)(F)F)cc3)[S](=O)(=O)c4ccc(OC(F)(F)F)cc4" 33F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)NC(=O)c1ccc(nn1)N2CCN([C@H](C2)C(=O)NCc3ccc(cc3)OC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC(F)(F)F" 33F SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)NC(=O)c1ccc(nn1)N2CCN(C(C2)C(=O)NCc3ccc(cc3)OC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC(F)(F)F" 33F InChI InChI 1.03 "InChI=1S/C29H30F6N6O6S/c1-3-18(2)37-26(42)23-12-13-25(39-38-23)40-14-15-41(48(44,45)22-10-8-21(9-11-22)47-29(33,34)35)24(17-40)27(43)36-16-19-4-6-20(7-5-19)46-28(30,31)32/h4-13,18,24H,3,14-17H2,1-2H3,(H,36,43)(H,37,42)/t18-,24+/m0/s1" 33F InChIKey InChI 1.03 SCTZCPJNKATZLO-MHECFPHRSA-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 33F "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-butan-2-yl]-6-[(3R)-3-{[4-(trifluoromethoxy)benzyl]carbamoyl}-4-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazin-1-yl]pyridazine-3-carboxamide" 33F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-[(2S)-butan-2-yl]-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 33F "Create component" 2011-02-12 RCSB 33F "Modify aromatic_flag" 2011-06-04 RCSB 33F "Modify descriptor" 2011-06-04 RCSB #