data_5MG # _chem_comp.id 5MG _chem_comp.name "3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H12 Cl 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 2015-10-22 _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 432.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5MG _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 5EDG _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 5MG N3 N1 N 0 1 N N N 28.595 2.609 -13.567 -0.843 0.731 0.270 N3 5MG 1 5MG C4 C1 C 0 1 Y N N 31.196 3.456 -12.450 -3.265 -0.933 -0.154 C4 5MG 2 5MG C8 C2 C 0 1 Y N N 31.843 2.831 -10.494 -5.313 -0.130 -0.250 C8 5MG 3 5MG C10 C3 C 0 1 N N N 26.320 2.368 -12.038 -0.921 3.482 0.244 C10 5MG 4 5MG C13 C4 C 0 1 Y N N 27.524 2.309 -15.526 1.439 0.760 0.575 C13 5MG 5 5MG C15 C5 C 0 1 Y N N 31.240 4.038 -13.809 -2.108 -1.850 -0.141 C15 5MG 6 5MG C17 C6 C 0 1 Y N N 26.773 1.408 -17.618 3.750 0.466 -0.006 C17 5MG 7 5MG C24 C7 C 0 1 Y N N 28.672 2.903 -17.563 2.744 -0.938 1.660 C24 5MG 8 5MG C26 C8 C 0 1 Y N N 31.154 3.237 -14.946 -2.106 -2.965 0.700 C26 5MG 9 5MG C28 C9 C 0 1 Y N N 31.198 3.839 -16.204 -1.021 -3.818 0.707 C28 5MG 10 5MG C1 C10 C 0 1 Y N N 30.092 2.949 -11.774 -3.234 0.445 -0.047 C1 5MG 11 5MG C2 C11 C 0 1 N N N 28.740 2.757 -12.279 -2.025 1.283 0.109 C2 5MG 12 5MG N5 N2 N 0 1 N N N 27.455 2.405 -14.121 0.223 1.429 0.409 N5 5MG 13 5MG N6 N3 N 0 1 Y N N 32.240 3.379 -11.611 -4.592 -1.279 -0.282 N6 5MG 14 5MG N7 N4 N 0 1 Y N N 30.524 2.531 -10.537 -4.506 0.886 -0.111 N7 5MG 15 5MG C9 C12 C 0 1 N N N 27.574 2.611 -11.399 -2.123 2.752 0.088 C9 5MG 16 5MG C11 C13 C 0 1 N N N 26.301 2.268 -13.405 0.230 2.781 0.402 C11 5MG 17 5MG C12 C14 C 0 1 N N N 26.347 -0.665 -18.708 6.044 0.099 -0.513 C12 5MG 18 5MG C14 C15 C 0 1 Y N N 26.642 1.501 -16.233 2.546 1.133 -0.174 C14 5MG 19 5MG O16 O1 O 0 1 N N N 25.888 0.634 -18.316 4.836 0.829 -0.738 O16 5MG 20 5MG O18 O2 O 0 1 N N N 27.718 2.699 -10.184 -3.197 3.317 -0.058 O18 5MG 21 5MG CL1 CL1 CL 0 0 N N N 32.840 2.521 -9.123 -7.042 -0.027 -0.376 CL1 5MG 22 5MG F20 F1 F 0 1 N N N 26.935 -1.312 -17.601 5.831 -1.253 -0.801 F20 5MG 23 5MG F21 F2 F 0 1 N N N 25.228 -1.424 -19.135 7.053 0.600 -1.343 F21 5MG 24 5MG F22 F3 F 0 1 N N N 27.301 -0.504 -19.755 6.429 0.236 0.825 F22 5MG 25 5MG C23 C16 C 0 1 Y N N 28.553 2.989 -16.186 1.543 -0.277 1.495 C23 5MG 26 5MG C25 C17 C 0 1 Y N N 27.783 2.114 -18.289 3.846 -0.572 0.910 C25 5MG 27 5MG C27 C18 C 0 1 Y N N 31.361 5.431 -13.953 -1.012 -1.609 -0.973 C27 5MG 28 5MG C29 C19 C 0 1 Y N N 31.402 6.013 -15.217 0.065 -2.469 -0.955 C29 5MG 29 5MG C30 C20 C 0 1 Y N N 31.326 5.216 -16.338 0.063 -3.569 -0.116 C30 5MG 30 5MG H1 H1 H 0 1 N N N 25.413 2.266 -11.461 -0.920 4.562 0.238 H1 5MG 31 5MG H2 H2 H 0 1 N N N 29.453 3.447 -18.073 2.822 -1.743 2.375 H2 5MG 32 5MG H3 H3 H 0 1 N N N 31.055 2.165 -14.855 -2.951 -3.160 1.343 H3 5MG 33 5MG H4 H4 H 0 1 N N N 31.131 3.224 -17.089 -1.019 -4.680 1.357 H4 5MG 34 5MG H5 H5 H 0 1 N N N 33.170 3.690 -11.808 -4.945 -2.178 -0.378 H5 5MG 35 5MG H7 H7 H 0 1 N N N 25.369 2.080 -13.918 1.164 3.310 0.523 H7 5MG 36 5MG H8 H8 H 0 1 N N N 25.867 0.953 -15.718 2.470 1.940 -0.887 H8 5MG 37 5MG H9 H9 H 0 1 N N N 29.256 3.582 -15.620 0.683 -0.565 2.083 H9 5MG 38 5MG H10 H10 H 0 1 N N N 27.871 2.046 -19.363 4.784 -1.091 1.041 H10 5MG 39 5MG H11 H11 H 0 1 N N N 31.423 6.056 -13.074 -1.009 -0.751 -1.629 H11 5MG 40 5MG H12 H12 H 0 1 N N N 31.493 7.084 -15.318 0.913 -2.284 -1.598 H12 5MG 41 5MG H13 H13 H 0 1 N N N 31.366 5.661 -17.321 0.910 -4.240 -0.106 H13 5MG 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 5MG F22 C12 SING N N 1 5MG F21 C12 SING N N 2 5MG C12 O16 SING N N 3 5MG C12 F20 SING N N 4 5MG O16 C17 SING N N 5 5MG C25 C17 DOUB Y N 6 5MG C25 C24 SING Y N 7 5MG C17 C14 SING Y N 8 5MG C24 C23 DOUB Y N 9 5MG C30 C28 DOUB Y N 10 5MG C30 C29 SING Y N 11 5MG C14 C13 DOUB Y N 12 5MG C28 C26 SING Y N 13 5MG C23 C13 SING Y N 14 5MG C13 N5 SING N N 15 5MG C29 C27 DOUB Y N 16 5MG C26 C15 DOUB Y N 17 5MG N5 N3 SING N N 18 5MG N5 C11 SING N N 19 5MG C27 C15 SING Y N 20 5MG C15 C4 SING N N 21 5MG N3 C2 DOUB N N 22 5MG C11 C10 DOUB N N 23 5MG C4 C1 DOUB Y N 24 5MG C4 N6 SING Y N 25 5MG C2 C1 SING N N 26 5MG C2 C9 SING N N 27 5MG C10 C9 SING N N 28 5MG C1 N7 SING Y N 29 5MG N6 C8 SING Y N 30 5MG C9 O18 DOUB N N 31 5MG N7 C8 DOUB Y N 32 5MG C8 CL1 SING N N 33 5MG C10 H1 SING N N 34 5MG C24 H2 SING N N 35 5MG C26 H3 SING N N 36 5MG C28 H4 SING N N 37 5MG N6 H5 SING N N 38 5MG C11 H7 SING N N 39 5MG C14 H8 SING N N 40 5MG C23 H9 SING N N 41 5MG C25 H10 SING N N 42 5MG C27 H11 SING N N 43 5MG C29 H12 SING N N 44 5MG C30 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 5MG InChI InChI 1.03 "InChI=1S/C20H12ClF3N4O2/c21-19-25-16(12-5-2-1-3-6-12)18(26-19)17-15(29)9-10-28(27-17)13-7-4-8-14(11-13)30-20(22,23)24/h1-11H,(H,25,26)" 5MG InChIKey InChI 1.03 OZMRUQZSYJANRD-UHFFFAOYSA-N 5MG SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3nc(Cl)[nH]c3c4ccccc4" 5MG SMILES CACTVS 3.385 "FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3nc(Cl)[nH]c3c4ccccc4" 5MG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2c(nc([nH]2)Cl)C3=NN(C=CC3=O)c4cccc(c4)OC(F)(F)F" 5MG SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2c(nc([nH]2)Cl)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 5MG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-(2-chloranyl-5-phenyl-1~{H}-imidazol-4-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 5MG "Create component" 2015-10-22 EBI 5MG "Initial release" 2016-03-09 RCSB #