data_MT3 # _chem_comp.id MT3 _chem_comp.name "2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H24 F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-15 _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 497.517 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MT3 _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 3EFJ _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 MT3 N1 N1 N 0 1 N N N 61.160 24.248 85.134 4.789 1.883 -0.359 N1 MT3 1 MT3 N3 N3 N 0 1 Y N N 61.290 26.903 74.506 -5.118 2.372 0.723 N3 MT3 2 MT3 C4 C4 C 0 1 Y N N 65.666 24.085 88.437 9.100 -2.645 0.572 C4 MT3 3 MT3 C5 C5 C 0 1 Y N N 64.510 23.629 89.080 8.855 -2.211 -0.717 C5 MT3 4 MT3 C6 C6 C 0 1 Y N N 63.480 23.055 88.336 8.207 -1.009 -0.931 C6 MT3 5 MT3 C7 C7 C 0 1 N N N 61.017 24.404 82.710 2.947 0.378 -0.276 C7 MT3 6 MT3 C8 C8 C 0 1 N N N 60.689 24.905 83.979 3.454 1.697 -0.423 C8 MT3 7 MT3 C10 C10 C 0 1 N N N 61.790 23.247 82.651 3.849 -0.652 -0.074 C10 MT3 8 MT3 C13 C13 C 0 1 Y N N 60.391 26.353 81.341 0.820 -0.363 0.791 C13 MT3 9 MT3 C15 C15 C 0 1 Y N N 60.169 24.136 80.464 0.788 0.335 -1.519 C15 MT3 10 MT3 C17 C17 C 0 1 Y N N 59.234 27.158 75.645 -4.807 0.131 -0.031 C17 MT3 11 MT3 C20 C20 C 0 1 Y N N 58.074 28.141 73.293 -7.551 -0.244 0.133 C20 MT3 12 MT3 C21 C21 C 0 1 Y N N 59.421 27.761 73.314 -7.034 0.973 0.471 C21 MT3 13 MT3 C22 C22 C 0 1 Y N N 59.998 27.269 74.489 -5.648 1.188 0.397 C22 MT3 14 MT3 C24 C24 C 0 1 Y N N 61.155 26.298 76.777 -2.936 1.603 0.249 C24 MT3 15 MT3 C26 C26 C 0 1 N N N 55.115 27.816 75.359 -6.354 -3.514 -1.046 C26 MT3 16 MT3 C28 C28 C 0 1 N N N 62.486 22.293 86.170 7.097 1.070 -0.089 C28 MT3 17 MT3 C27 C27 C 0 1 N N N 58.289 29.012 71.073 -9.692 0.654 0.645 C27 MT3 18 MT3 O2 O2 O 0 1 N N N 57.455 28.637 72.173 -8.893 -0.447 0.207 O2 MT3 19 MT3 C19 C19 C 0 1 Y N N 57.303 28.017 74.446 -6.716 -1.288 -0.291 C19 MT3 20 MT3 O1 O1 O 0 1 N N N 55.987 28.403 74.389 -7.257 -2.491 -0.622 O1 MT3 21 MT3 C18 C18 C 0 1 Y N N 57.888 27.534 75.620 -5.366 -1.110 -0.373 C18 MT3 22 MT3 C23 C23 C 0 1 Y N N 61.870 26.432 75.596 -3.825 2.589 0.659 C23 MT3 23 MT3 C25 C25 C 0 1 Y N N 59.818 26.660 76.809 -3.414 0.353 -0.104 C25 MT3 24 MT3 O3 O3 O 0 1 N N N 59.051 26.541 77.938 -2.570 -0.629 -0.507 O3 MT3 25 MT3 C11 C11 C 0 1 Y N N 59.548 25.997 79.090 -1.234 -0.386 -0.451 C11 MT3 26 MT3 C12 C12 C 0 1 Y N N 59.896 26.847 80.133 -0.537 -0.610 0.732 C12 MT3 27 MT3 F1 F1 F 0 1 N N N 59.759 28.173 79.963 -1.189 -1.070 1.822 F1 MT3 28 MT3 C16 C16 C 0 1 Y N N 59.673 24.623 79.257 -0.568 0.086 -1.573 C16 MT3 29 MT3 C14 C14 C 0 1 Y N N 60.550 24.981 81.514 1.490 0.111 -0.336 C14 MT3 30 MT3 O4 O4 O 0 1 N N N 60.006 25.921 84.102 2.700 2.638 -0.602 O4 MT3 31 MT3 C29 C29 C 0 1 N N N 60.822 24.782 86.481 5.347 3.230 -0.506 C29 MT3 32 MT3 N2 N2 N 0 1 N N N 62.226 22.640 83.747 5.154 -0.382 -0.014 N2 MT3 33 MT3 C9 C9 C 0 1 N N N 61.953 23.095 84.980 5.610 0.834 -0.155 C9 MT3 34 MT3 C1 C1 C 0 1 Y N N 63.613 22.943 86.952 7.804 -0.241 0.145 C1 MT3 35 MT3 C2 C2 C 0 1 Y N N 64.767 23.388 86.312 8.048 -0.674 1.434 C2 MT3 36 MT3 C3 C3 C 0 1 Y N N 65.795 23.968 87.053 8.696 -1.876 1.648 C3 MT3 37 MT3 H4 H4 H 0 1 N N N 66.462 24.530 89.015 9.602 -3.586 0.740 H4 MT3 38 MT3 H5 H5 H 0 1 N N N 64.416 23.722 90.152 9.171 -2.812 -1.558 H5 MT3 39 MT3 H6 H6 H 0 1 N N N 62.586 22.700 88.827 8.017 -0.670 -1.939 H6 MT3 40 MT3 H10 H10 H 0 1 N N N 62.042 22.832 81.686 3.499 -1.667 0.042 H10 MT3 41 MT3 H13 H13 H 0 1 N N N 60.650 27.033 82.139 1.360 -0.533 1.711 H13 MT3 42 MT3 H15 H15 H 0 1 N N N 60.263 23.068 80.595 1.305 0.702 -2.394 H15 MT3 43 MT3 H21 H21 H 0 1 N N N 60.018 27.848 72.418 -7.689 1.768 0.796 H21 MT3 44 MT3 H24 H24 H 0 1 N N N 61.637 25.915 77.664 -1.877 1.811 0.206 H24 MT3 45 MT3 H26 H26 H 0 1 N N N 55.662 27.665 76.301 -6.915 -4.419 -1.280 H26 MT3 46 MT3 H26A H26A H 0 0 N N N 54.259 28.485 75.535 -5.818 -3.180 -1.934 H26A MT3 47 MT3 H26B H26B H 0 0 N N N 54.753 26.846 74.987 -5.642 -3.724 -0.249 H26B MT3 48 MT3 H28 H28 H 0 1 N N N 61.648 22.140 86.866 7.438 1.505 -1.028 H28 MT3 49 MT3 H28A H28A H 0 0 N N N 62.905 21.367 85.748 7.320 1.754 0.730 H28A MT3 50 MT3 H27 H27 H 0 1 N N N 57.677 29.108 70.164 -10.741 0.359 0.658 H27 MT3 51 MT3 H27A H27A H 0 0 N N N 58.774 29.975 71.292 -9.384 0.950 1.648 H27A MT3 52 MT3 H27B H27B H 0 0 N N N 59.058 28.241 70.917 -9.559 1.493 -0.038 H27B MT3 53 MT3 H18 H18 H 0 1 N N N 57.293 27.450 76.518 -4.730 -1.919 -0.700 H18 MT3 54 MT3 H23 H23 H 0 1 N N N 62.912 26.148 75.567 -3.441 3.561 0.931 H23 MT3 55 MT3 H16 H16 H 0 1 N N N 59.391 23.945 78.465 -1.112 0.260 -2.490 H16 MT3 56 MT3 H29 H29 H 0 1 N N N 60.739 23.950 87.196 4.538 3.944 -0.658 H29 MT3 57 MT3 H29A H29A H 0 0 N N N 61.613 25.471 86.811 5.901 3.494 0.395 H29A MT3 58 MT3 H29B H29B H 0 0 N N N 59.864 25.320 86.432 6.018 3.253 -1.365 H29B MT3 59 MT3 H2 H2 H 0 1 N N N 64.865 23.284 85.242 7.732 -0.074 2.275 H2 MT3 60 MT3 H3 H3 H 0 1 N N N 66.686 24.325 86.559 8.887 -2.215 2.656 H3 MT3 61 # 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 MT3 N1 C8 SING N N 1 MT3 N1 C29 SING N N 2 MT3 N1 C9 SING N N 3 MT3 N3 C22 DOUB Y N 4 MT3 N3 C23 SING Y N 5 MT3 C4 C5 DOUB Y N 6 MT3 C4 C3 SING Y N 7 MT3 C5 C6 SING Y N 8 MT3 C6 C1 DOUB Y N 9 MT3 C7 C8 SING N N 10 MT3 C7 C10 DOUB N N 11 MT3 C7 C14 SING N N 12 MT3 C8 O4 DOUB N N 13 MT3 C10 N2 SING N N 14 MT3 C13 C12 DOUB Y N 15 MT3 C13 C14 SING Y N 16 MT3 C15 C16 SING Y N 17 MT3 C15 C14 DOUB Y N 18 MT3 C17 C22 SING Y N 19 MT3 C17 C18 SING Y N 20 MT3 C17 C25 DOUB Y N 21 MT3 C20 C21 DOUB Y N 22 MT3 C20 O2 SING N N 23 MT3 C20 C19 SING Y N 24 MT3 C21 C22 SING Y N 25 MT3 C24 C23 DOUB Y N 26 MT3 C24 C25 SING Y N 27 MT3 C26 O1 SING N N 28 MT3 C28 C9 SING N N 29 MT3 C28 C1 SING N N 30 MT3 C27 O2 SING N N 31 MT3 C19 O1 SING N N 32 MT3 C19 C18 DOUB Y N 33 MT3 C25 O3 SING N N 34 MT3 O3 C11 SING N N 35 MT3 C11 C12 SING Y N 36 MT3 C11 C16 DOUB Y N 37 MT3 C12 F1 SING N N 38 MT3 N2 C9 DOUB N N 39 MT3 C1 C2 SING Y N 40 MT3 C2 C3 DOUB Y N 41 MT3 C4 H4 SING N N 42 MT3 C5 H5 SING N N 43 MT3 C6 H6 SING N N 44 MT3 C10 H10 SING N N 45 MT3 C13 H13 SING N N 46 MT3 C15 H15 SING N N 47 MT3 C21 H21 SING N N 48 MT3 C24 H24 SING N N 49 MT3 C26 H26 SING N N 50 MT3 C26 H26A SING N N 51 MT3 C26 H26B SING N N 52 MT3 C28 H28 SING N N 53 MT3 C28 H28A SING N N 54 MT3 C27 H27 SING N N 55 MT3 C27 H27A SING N N 56 MT3 C27 H27B SING N N 57 MT3 C18 H18 SING N N 58 MT3 C23 H23 SING N N 59 MT3 C16 H16 SING N N 60 MT3 C29 H29 SING N N 61 MT3 C29 H29A SING N N 62 MT3 C29 H29B SING N N 63 MT3 C2 H2 SING N N 64 MT3 C3 H3 SING N N 65 # 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 MT3 SMILES ACDLabs 10.04 "Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C3=CN=C(N(C3=O)C)Cc4ccccc4)c5" MT3 SMILES_CANONICAL CACTVS 3.341 "COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)c2cc1OC" MT3 SMILES CACTVS 3.341 "COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Cc5ccccc5)N(C)C4=O)c2cc1OC" MT3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)Cc5ccccc5" MT3 SMILES "OpenEye OEToolkits" 1.5.0 "CN1C(=NC=C(C1=O)c2ccc(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OC)Cc5ccccc5" MT3 InChI InChI 1.03 "InChI=1S/C29H24FN3O4/c1-33-28(13-18-7-5-4-6-8-18)32-17-21(29(33)34)19-9-10-25(22(30)14-19)37-24-11-12-31-23-16-27(36-3)26(35-2)15-20(23)24/h4-12,14-17H,13H2,1-3H3" MT3 InChIKey InChI 1.03 IKPJWGNTDNCFPS-UHFFFAOYSA-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 MT3 "SYSTEMATIC NAME" ACDLabs 10.04 "2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one" MT3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoro-phenyl]-3-methyl-2-(phenylmethyl)pyrimidin-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 MT3 "Create component" 2008-09-15 RCSB MT3 "Modify aromatic_flag" 2011-06-04 RCSB MT3 "Modify descriptor" 2011-06-04 RCSB #