data_67A # _chem_comp.id 67A _chem_comp.name "3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H13 F3 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-10 _chem_comp.pdbx_modified_date 2016-03-04 _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 398.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 67A _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 5I2R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 67A N3 N1 N 0 1 N N N 93.422 -7.909 14.122 -1.292 0.730 0.251 N3 67A 1 67A C7 C1 C 0 1 N N N 91.924 -9.778 14.000 -2.407 2.695 -0.560 C7 67A 2 67A C8 C2 C 0 1 N N N 92.662 -10.272 12.896 -1.145 3.206 -0.946 C8 67A 3 67A C10 C3 C 0 1 N N N 99.720 -7.998 12.063 5.749 0.037 0.122 C10 67A 4 67A C13 C4 C 0 1 Y N N 96.288 -8.312 12.271 2.238 1.048 -0.130 C13 67A 5 67A C15 C5 C 0 1 Y N N 92.273 -5.434 15.368 -3.281 -1.573 -0.170 C15 67A 6 67A C17 C6 C 0 1 Y N N 97.392 -7.575 11.869 3.387 0.308 0.100 C17 67A 7 67A C22 C7 C 0 1 Y N N 95.159 -6.229 12.734 0.902 -0.822 0.577 C22 67A 8 67A C24 C8 C 0 1 Y N N 97.380 -6.161 11.887 3.291 -0.994 0.570 C24 67A 9 67A C26 C9 C 0 1 Y N N 91.625 -5.010 14.199 -2.564 -1.342 -1.337 C26 67A 10 67A C28 C10 C 0 1 Y N N 93.883 -3.686 15.094 -2.456 -3.824 -0.113 C28 67A 11 67A C1 C11 C 0 1 N N N 92.375 -8.505 14.611 -2.430 1.367 0.075 C1 67A 12 67A C2 C12 C 0 1 Y N N 91.740 -7.858 15.772 -3.706 0.761 0.507 C2 67A 13 67A N4 N2 N 0 1 Y N N 91.742 -6.517 16.090 -4.062 -0.553 0.387 N4 67A 14 67A N5 N3 N 0 1 N N N 94.064 -8.386 13.124 -0.169 1.229 -0.113 N5 67A 15 67A N6 N4 N 0 1 Y N N 91.059 -6.363 17.285 -5.349 -0.696 0.921 N6 67A 16 67A C9 C13 C 0 1 N N N 93.730 -9.543 12.492 -0.051 2.440 -0.703 C9 67A 17 67A C11 C14 C 0 1 Y N N 91.087 -8.516 16.770 -4.758 1.413 1.112 C11 67A 18 67A C12 C15 C 0 1 Y N N 95.174 -7.637 12.707 0.993 0.484 0.112 C12 67A 19 67A C14 C16 C 0 1 Y N N 90.670 -7.550 17.686 -5.761 0.472 1.346 C14 67A 20 67A O16 O1 O 0 1 N N N 98.466 -8.299 11.452 4.608 0.857 -0.136 O16 67A 21 67A O18 O2 O 0 1 N N N 90.952 -10.389 14.415 -3.435 3.329 -0.747 O18 67A 22 67A F19 F1 F 0 1 N N N 100.182 -6.798 11.506 5.759 -0.337 1.470 F19 67A 23 67A F20 F2 F 0 1 N N N 99.623 -7.825 13.451 5.691 -1.109 -0.679 F20 67A 24 67A F21 F3 F 0 1 N N N 100.585 -9.058 11.772 6.914 0.753 -0.171 F21 67A 25 67A C23 C17 C 0 1 Y N N 96.253 -5.483 12.331 2.050 -1.554 0.810 C23 67A 26 67A C25 C18 C 0 1 Y N N 93.402 -4.763 15.823 -3.227 -2.819 0.440 C25 67A 27 67A C27 C19 C 0 1 Y N N 92.117 -3.927 13.479 -1.799 -2.352 -1.887 C27 67A 28 67A C29 C20 C 0 1 Y N N 93.247 -3.267 13.929 -1.747 -3.592 -1.277 C29 67A 29 67A H1 H1 H 0 1 N N N 92.385 -11.190 12.398 -1.055 4.173 -1.417 H1 67A 30 67A H2 H2 H 0 1 N N N 96.304 -9.391 12.242 2.311 2.063 -0.491 H2 67A 31 67A H3 H3 H 0 1 N N N 94.272 -5.719 13.078 -0.066 -1.262 0.766 H3 67A 32 67A H4 H4 H 0 1 N N N 98.247 -5.609 11.556 4.187 -1.571 0.749 H4 67A 33 67A H5 H5 H 0 1 N N N 90.740 -5.527 13.857 -2.605 -0.374 -1.813 H5 67A 34 67A H6 H6 H 0 1 N N N 94.765 -3.164 15.435 -2.413 -4.793 0.361 H6 67A 35 67A H7 H7 H 0 1 N N N 94.324 -9.885 11.657 0.926 2.803 -0.986 H7 67A 36 67A H8 H8 H 0 1 N N N 90.923 -9.581 16.839 -4.801 2.464 1.357 H8 67A 37 67A H9 H9 H 0 1 N N N 90.111 -7.749 18.589 -6.717 0.672 1.807 H9 67A 38 67A H10 H10 H 0 1 N N N 96.230 -4.404 12.361 1.978 -2.568 1.176 H10 67A 39 67A H11 H11 H 0 1 N N N 93.897 -5.076 16.730 -3.786 -3.003 1.345 H11 67A 40 67A H12 H12 H 0 1 N N N 91.621 -3.603 12.576 -1.244 -2.174 -2.796 H12 67A 41 67A H13 H13 H 0 1 N N N 93.636 -2.425 13.375 -1.147 -4.380 -1.709 H13 67A 42 # 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 67A O16 C17 SING N N 1 67A O16 C10 SING N N 2 67A F19 C10 SING N N 3 67A F21 C10 SING N N 4 67A C17 C24 DOUB Y N 5 67A C17 C13 SING Y N 6 67A C24 C23 SING Y N 7 67A C10 F20 SING N N 8 67A C13 C12 DOUB Y N 9 67A C23 C22 DOUB Y N 10 67A C9 C8 DOUB N N 11 67A C9 N5 SING N N 12 67A C12 C22 SING Y N 13 67A C12 N5 SING N N 14 67A C8 C7 SING N N 15 67A N5 N3 SING N N 16 67A C27 C29 DOUB Y N 17 67A C27 C26 SING Y N 18 67A C29 C28 SING Y N 19 67A C7 O18 DOUB N N 20 67A C7 C1 SING N N 21 67A N3 C1 DOUB N N 22 67A C26 C15 DOUB Y N 23 67A C1 C2 SING N N 24 67A C28 C25 DOUB Y N 25 67A C15 C25 SING Y N 26 67A C15 N4 SING N N 27 67A C2 N4 SING Y N 28 67A C2 C11 DOUB Y N 29 67A N4 N6 SING Y N 30 67A C11 C14 SING Y N 31 67A N6 C14 DOUB Y N 32 67A C8 H1 SING N N 33 67A C13 H2 SING N N 34 67A C22 H3 SING N N 35 67A C24 H4 SING N N 36 67A C26 H5 SING N N 37 67A C28 H6 SING N N 38 67A C9 H7 SING N N 39 67A C11 H8 SING N N 40 67A C14 H9 SING N N 41 67A C23 H10 SING N N 42 67A C25 H11 SING N N 43 67A C27 H12 SING N N 44 67A C29 H13 SING N N 45 # 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 67A SMILES ACDLabs 12.01 "N1=C(C(=O)C=CN1c2cc(ccc2)OC(F)(F)F)c4n(c3ccccc3)ncc4" 67A InChI InChI 1.03 "InChI=1S/C20H13F3N4O2/c21-20(22,23)29-16-8-4-7-15(13-16)26-12-10-18(28)19(25-26)17-9-11-24-27(17)14-5-2-1-3-6-14/h1-13H" 67A InChIKey InChI 1.03 NAIXHNHQENAMNS-UHFFFAOYSA-N 67A SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4" 67A SMILES CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccccc4" 67A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F" 67A SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F" # 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 67A "SYSTEMATIC NAME" ACDLabs 12.01 "3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one" 67A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 67A "Create component" 2016-02-10 EBI 67A "Initial release" 2016-03-09 RCSB #