data_09J # _chem_comp.id 09J _chem_comp.name "3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H21 Cl F N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-02 _chem_comp.pdbx_modified_date 2012-08-24 _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 465.907 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 09J _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 3U8W _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 09J C23 C23 C 0 1 N N N 7.705 -25.273 -25.872 -9.049 1.510 0.464 C23 09J 1 09J C24 C24 C 0 1 N N N 6.520 -25.887 -25.130 -8.743 1.826 -1.002 C24 09J 2 09J C22 C22 C 0 1 N N N 6.328 -25.330 -26.545 -7.610 1.794 0.027 C22 09J 3 09J N5 N5 N 0 1 N N N 6.154 -26.311 -27.645 -6.683 0.661 -0.023 N5 09J 4 09J C21 C21 C 0 1 N N N 5.137 -27.185 -27.721 -5.357 0.869 0.102 C21 09J 5 09J O2 O2 O 0 1 N N N 4.248 -27.282 -26.878 -4.931 1.997 0.256 O2 09J 6 09J C11 C11 C 0 1 Y N N 5.111 -28.108 -28.959 -4.421 -0.274 0.051 C11 09J 7 09J C10 C10 C 0 1 Y N N 3.924 -28.773 -29.271 -3.050 -0.060 0.180 C10 09J 8 09J C12 C12 C 0 1 Y N N 6.226 -28.292 -29.780 -4.909 -1.571 -0.121 C12 09J 9 09J C13 C13 C 0 1 Y N N 6.142 -29.136 -30.890 -4.035 -2.640 -0.169 C13 09J 10 09J C14 C14 C 0 1 Y N N 4.950 -29.800 -31.196 -2.676 -2.434 -0.047 C14 09J 11 09J C20 C20 C 0 1 N N N 4.924 -30.706 -32.430 -1.730 -3.607 -0.100 C20 09J 12 09J C9 C9 C 0 1 Y N N 3.822 -29.621 -30.377 -2.175 -1.143 0.131 C9 09J 13 09J C4 C4 C 0 1 N N N 2.570 -30.230 -30.578 -0.717 -0.924 0.262 C4 09J 14 09J C5 C5 C 0 1 N N N 2.264 -31.442 -29.966 -0.071 -1.246 1.423 C5 09J 15 09J C3 C3 C 0 1 N N N 1.572 -29.623 -31.348 0.056 -0.364 -0.860 C3 09J 16 09J O1 O1 O 0 1 N N N 1.811 -28.543 -31.893 -0.501 -0.076 -1.903 O1 09J 17 09J N4 N4 N 0 1 N N N 0.291 -30.258 -31.515 1.383 -0.172 -0.723 N4 09J 18 09J C7 C7 C 0 1 N N N -0.727 -29.565 -32.357 2.157 0.385 -1.835 C7 09J 19 09J C8 C8 C 0 1 N N N -0.578 -29.931 -33.838 2.291 1.899 -1.655 C8 09J 20 09J N3 N3 N 0 1 Y N N 0.033 -31.351 -30.963 2.025 -0.502 0.473 N3 09J 21 09J C1 C1 C 0 1 Y N N 0.999 -32.000 -30.167 1.324 -1.030 1.528 C1 09J 22 09J N1 N1 N 0 1 Y N N 0.454 -33.134 -29.720 2.190 -1.235 2.505 N1 09J 23 09J N2 N2 N 0 1 Y N N -0.702 -33.269 -30.131 3.365 -0.873 2.127 N2 09J 24 09J C2 C2 C 0 1 Y N N -1.069 -32.243 -30.893 3.322 -0.419 0.886 C2 09J 25 09J C6 C6 C 0 1 Y N N -2.327 -32.100 -31.501 4.463 0.084 0.097 C6 09J 26 09J C15 C15 C 0 1 Y N N -3.368 -31.421 -30.851 4.982 1.357 0.345 C15 09J 27 09J CL1 CL1 CL 0 0 N N N -3.141 -30.706 -29.293 4.286 2.354 1.584 CL1 09J 28 09J C16 C16 C 0 1 Y N N -4.619 -31.288 -31.460 6.049 1.821 -0.398 C16 09J 29 09J C17 C17 C 0 1 Y N N -4.851 -31.842 -32.715 6.606 1.029 -1.386 C17 09J 30 09J C18 C18 C 0 1 Y N N -3.824 -32.525 -33.363 6.098 -0.233 -1.639 C18 09J 31 09J C19 C19 C 0 1 Y N N -2.576 -32.657 -32.755 5.034 -0.714 -0.900 C19 09J 32 09J F1 F1 F 0 1 N N N -1.596 -33.312 -33.394 4.540 -1.947 -1.148 F1 09J 33 09J H1 H1 H 0 1 N N N 8.670 -25.708 -26.171 -9.558 2.276 1.048 H1 09J 34 09J H2 H2 H 0 1 N N N 8.347 -24.416 -25.618 -9.306 0.480 0.713 H2 09J 35 09J H3 H3 H 0 1 N N N 6.046 -25.608 -24.177 -8.797 1.005 -1.716 H3 09J 36 09J H4 H4 H 0 1 N N N 6.369 -26.901 -24.730 -9.050 2.800 -1.381 H4 09J 37 09J H5 H5 H 0 1 N N N 5.653 -24.595 -27.007 -7.173 2.747 0.324 H5 09J 38 09J H6 H6 H 0 1 N N N 6.837 -26.322 -28.375 -7.023 -0.239 -0.147 H6 09J 39 09J H7 H7 H 0 1 N N N 3.060 -28.628 -28.640 -2.667 0.941 0.317 H7 09J 40 09J H8 H8 H 0 1 N N N 7.152 -27.782 -29.557 -5.971 -1.739 -0.217 H8 09J 41 09J H9 H9 H 0 1 N N N 7.008 -29.277 -31.519 -4.418 -3.641 -0.302 H9 09J 42 09J H10 H10 H 0 1 N N N 5.215 -31.727 -32.142 -1.427 -3.782 -1.132 H10 09J 43 09J H11 H11 H 0 1 N N N 3.909 -30.720 -32.853 -0.850 -3.391 0.506 H11 09J 44 09J H12 H12 H 0 1 N N N 5.630 -30.322 -33.182 -2.230 -4.494 0.288 H12 09J 45 09J H13 H13 H 0 1 N N N 2.993 -31.943 -29.346 -0.621 -1.661 2.254 H13 09J 46 09J H14 H14 H 0 1 N N N -0.597 -28.478 -32.246 3.148 -0.068 -1.851 H14 09J 47 09J H15 H15 H 0 1 N N N -1.730 -29.864 -32.018 1.646 0.175 -2.775 H15 09J 48 09J H16 H16 H 0 1 N N N -1.343 -29.403 -34.426 2.866 2.313 -2.483 H16 09J 49 09J H17 H17 H 0 1 N N N 0.422 -29.637 -34.189 1.300 2.352 -1.639 H17 09J 50 09J H18 H18 H 0 1 N N N -0.706 -31.017 -33.962 2.802 2.109 -0.716 H18 09J 51 09J H19 H19 H 0 1 N N N -5.409 -30.753 -30.954 6.451 2.805 -0.207 H19 09J 52 09J H20 H20 H 0 1 N N N -5.819 -31.743 -33.183 7.440 1.398 -1.964 H20 09J 53 09J H21 H21 H 0 1 N N N -3.995 -32.954 -34.339 6.541 -0.847 -2.409 H21 09J 54 # 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 09J C8 C7 SING N N 1 09J F1 C19 SING N N 2 09J C18 C19 DOUB Y N 3 09J C18 C17 SING Y N 4 09J C19 C6 SING Y N 5 09J C17 C16 DOUB Y N 6 09J C20 C14 SING N N 7 09J C7 N4 SING N N 8 09J O1 C3 DOUB N N 9 09J N4 C3 SING N N 10 09J N4 N3 SING N N 11 09J C6 C2 SING N N 12 09J C6 C15 DOUB Y N 13 09J C16 C15 SING Y N 14 09J C3 C4 SING N N 15 09J C14 C13 DOUB Y N 16 09J C14 C9 SING Y N 17 09J N3 C2 SING Y N 18 09J N3 C1 SING Y N 19 09J C2 N2 DOUB Y N 20 09J C13 C12 SING Y N 21 09J C15 CL1 SING N N 22 09J C4 C9 SING N N 23 09J C4 C5 DOUB N N 24 09J C9 C10 DOUB Y N 25 09J C1 C5 SING N N 26 09J C1 N1 DOUB Y N 27 09J N2 N1 SING Y N 28 09J C12 C11 DOUB Y N 29 09J C10 C11 SING Y N 30 09J C11 C21 SING N N 31 09J C21 N5 SING N N 32 09J C21 O2 DOUB N N 33 09J N5 C22 SING N N 34 09J C22 C23 SING N N 35 09J C22 C24 SING N N 36 09J C23 C24 SING N N 37 09J C23 H1 SING N N 38 09J C23 H2 SING N N 39 09J C24 H3 SING N N 40 09J C24 H4 SING N N 41 09J C22 H5 SING N N 42 09J N5 H6 SING N N 43 09J C10 H7 SING N N 44 09J C12 H8 SING N N 45 09J C13 H9 SING N N 46 09J C20 H10 SING N N 47 09J C20 H11 SING N N 48 09J C20 H12 SING N N 49 09J C5 H13 SING N N 50 09J C7 H14 SING N N 51 09J C7 H15 SING N N 52 09J C8 H16 SING N N 53 09J C8 H17 SING N N 54 09J C8 H18 SING N N 55 09J C16 H19 SING N N 56 09J C17 H20 SING N N 57 09J C18 H21 SING N N 58 # 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 09J SMILES ACDLabs 12.01 "O=C(NC1CC1)c5cc(C3=Cc2nnc(n2N(C3=O)CC)c4c(F)cccc4Cl)c(cc5)C" 09J InChI InChI 1.03 "InChI=1S/C24H21ClFN5O2/c1-3-30-24(33)17(16-11-14(8-7-13(16)2)23(32)27-15-9-10-15)12-20-28-29-22(31(20)30)21-18(25)5-4-6-19(21)26/h4-8,11-12,15H,3,9-10H2,1-2H3,(H,27,32)" 09J InChIKey InChI 1.03 JCOILWGRHHMFON-UHFFFAOYSA-N 09J SMILES_CANONICAL CACTVS 3.370 "CCN1n2c(C=C(C1=O)c3cc(ccc3C)C(=O)NC4CC4)nnc2c5c(F)cccc5Cl" 09J SMILES CACTVS 3.370 "CCN1n2c(C=C(C1=O)c3cc(ccc3C)C(=O)NC4CC4)nnc2c5c(F)cccc5Cl" 09J SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCN1C(=O)C(=Cc2n1c(nn2)c3c(cccc3Cl)F)c4cc(ccc4C)C(=O)NC5CC5" 09J SMILES "OpenEye OEToolkits" 1.7.2 "CCN1C(=O)C(=Cc2n1c(nn2)c3c(cccc3Cl)F)c4cc(ccc4C)C(=O)NC5CC5" # 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 09J "SYSTEMATIC NAME" ACDLabs 12.01 "3-[3-(2-chloro-6-fluorophenyl)-5-ethyl-6-oxo-5,6-dihydro[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide" 09J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-[3-(2-chloranyl-6-fluoranyl-phenyl)-5-ethyl-6-oxidanylidene-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 09J "Create component" 2011-11-02 RCSB 09J "Initial release" 2012-08-24 RCSB #