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                    2008-10-14 
_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 N N 8  
MT3 C6  C1   DOUB Y N 9  
MT3 C7  C8   SING N N 10 
MT3 C7  C10  DOUB Y 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 N N 15 
MT3 C13 C14  SING N N 16 
MT3 C15 C16  SING N N 17 
MT3 C15 C14  DOUB N N 18 
MT3 C17 C22  SING Y N 19 
MT3 C17 C18  SING Y N 20 
MT3 C17 C25  DOUB N N 21 
MT3 C20 C21  DOUB Y N 22 
MT3 C20 O2   SING Y N 23 
MT3 C20 C19  SING N 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 Y N 28 
MT3 C28 C9   SING N N 29 
MT3 C28 C1   SING Y N 30 
MT3 C27 O2   SING Y N 31 
MT3 C19 O1   SING N N 32 
MT3 C19 C18  DOUB Y N 33 
MT3 C25 O3   SING Y N 34 
MT3 O3  C11  SING N N 35 
MT3 C11 C12  SING N N 36 
MT3 C11 C16  DOUB N N 37 
MT3 C12 F1   SING N N 38 
MT3 N2  C9   DOUB N N 39 
MT3 C1  C2   SING N N 40 
MT3 C2  C3   DOUB N 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 Y 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 Y N 54 
MT3 C27 H27  SING Y 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 Y N 62 
MT3 C29 H29B SING Y 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 InChI            InChI                1.02b InChI=1/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                1.02b IKPJWGNTDNCFPS-UHFFFAOYAJ                                                                                                                                         
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                                                                                                    
# 
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 
# 
