data_MT4
# 
_chem_comp.id                                    MT4 
_chem_comp.name                                  5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H22 F2 N4 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                        516.495 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MT4 
_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        3EFK 
_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 
MT4 N1   N1   N 0 1 Y N N 64.582 12.524 121.095 -5.579  2.297  0.780  N1   MT4 1  
MT4 N3   N3   N 0 1 N N N 65.008 15.189 111.051 4.757   -0.218 0.044  N3   MT4 2  
MT4 C4   C4   C 0 1 Y N N 64.320 13.094 118.809 -3.372  1.496  0.533  C4   MT4 3  
MT4 C5   C5   C 0 1 Y N N 62.965 12.754 118.851 -3.829  0.249  0.143  C5   MT4 4  
MT4 C6   C6   C 0 1 Y N N 60.595 11.461 121.388 -7.118  -1.351 -0.361 C6   MT4 5  
MT4 C7   C7   C 0 1 Y N N 61.423 11.357 122.503 -7.977  -0.292 -0.032 C7   MT4 6  
MT4 C8   C8   C 0 1 Y N N 62.775 11.709 122.398 -7.480  0.921  0.348  C8   MT4 7  
MT4 C10  C10  C 0 1 N N N 61.658 10.872 124.854 -10.145 0.638  0.255  C10  MT4 8  
MT4 C13  C13  C 0 1 Y N N 62.735 12.844 115.485 -0.898  -0.517 0.998  C13  MT4 9  
MT4 C15  C15  C 0 1 Y N N 63.338 14.826 114.274 1.074   0.135  -0.210 C15  MT4 10 
MT4 C17  C17  C 0 1 Y N N 62.746 14.937 116.660 -1.016  -0.100 -1.370 C17  MT4 11 
MT4 C20  C20  C 0 1 N N N 64.891 16.495 110.742 5.174   0.998  -0.250 C20  MT4 12 
MT4 C21  C21  C 0 1 N N N 64.509 14.677 112.170 3.463   -0.522 0.066  C21  MT4 13 
MT4 C22  C22  C 0 1 N N N 64.048 18.797 111.331 4.803   3.336  -0.870 C22  MT4 14 
MT4 C24  C24  C 0 1 Y N N 66.066 16.351 107.432 8.627   0.460  0.608  C24  MT4 15 
MT4 C26  C26  C 0 1 Y N N 68.185 15.236 107.125 9.248   -1.837 0.322  C26  MT4 16 
MT4 C28  C28  C 0 1 Y N N 67.497 15.906 109.329 7.155   -1.054 -0.541 C28  MT4 17 
MT4 O2   O2   O 0 1 N N N 60.856 10.885 123.664 -9.322  -0.477 -0.092 O2   MT4 18 
MT4 O1   O1   O 0 1 N N N 59.283 11.106 121.527 -7.640  -2.550 -0.736 O1   MT4 19 
MT4 C11  C11  C 0 1 N N N 58.519 11.188 120.322 -6.713  -3.588 -1.059 C11  MT4 20 
MT4 C9   C9   C 0 1 Y N N 61.105 11.924 120.172 -5.764  -1.191 -0.308 C9   MT4 21 
MT4 C1   C1   C 0 1 Y N N 62.448 12.285 120.066 -5.225  0.046  0.078  C1   MT4 22 
MT4 C2   C2   C 0 1 Y N N 63.286 12.174 121.185 -6.090  1.117  0.411  C2   MT4 23 
MT4 C3   C3   C 0 1 Y N N 65.103 12.973 119.960 -4.283  2.497  0.844  C3   MT4 24 
MT4 O3   O3   O 0 1 N N N 62.132 12.855 117.758 -2.962  -0.747 -0.166 O3   MT4 25 
MT4 C12  C12  C 0 1 Y N N 62.541 13.557 116.659 -1.635  -0.456 -0.180 C12  MT4 26 
MT4 C14  C14  C 0 1 Y N N 63.135 13.450 114.302 0.451   -0.223 0.985  C14  MT4 27 
MT4 F2   F2   F 0 1 N N N 62.524 11.525 115.518 -1.504  -0.860 2.156  F2   MT4 28 
MT4 C16  C16  C 0 1 Y N N 63.159 15.544 115.468 0.331   0.196  -1.389 C16  MT4 29 
MT4 C18  C18  C 0 1 N N N 63.797 15.447 113.096 2.521   0.452  -0.227 C18  MT4 30 
MT4 C19  C19  C 0 1 N N N 63.663 16.816 112.826 2.973   1.758  -0.544 C19  MT4 31 
MT4 O4   O4   O 0 1 N N N 63.070 17.570 113.594 2.179   2.645  -0.807 O4   MT4 32 
MT4 N2   N2   N 0 1 N N N 64.208 17.348 111.636 4.301   1.998  -0.547 N2   MT4 33 
MT4 N4   N4   N 0 1 N N N 65.400 17.008 109.604 6.519   1.260  -0.258 N4   MT4 34 
MT4 C23  C23  C 0 1 Y N N 66.307 16.425 108.808 7.436   0.220  -0.063 C23  MT4 35 
MT4 C25  C25  C 0 1 Y N N 67.002 15.751 106.588 9.530   -0.568 0.799  C25  MT4 36 
MT4 F1   F1   F 0 1 N N N 69.100 14.658 106.325 10.132  -2.840 0.511  F1   MT4 37 
MT4 C27  C27  C 0 1 Y N N 68.435 15.315 108.492 8.060   -2.078 -0.347 C27  MT4 38 
MT4 H4   H4   H 0 1 N N N 64.761 13.449 117.889 -2.311  1.691  0.595  H4   MT4 39 
MT4 H8   H8   H 0 1 N N N 63.423 11.620 123.257 -8.153  1.727  0.598  H8   MT4 40 
MT4 H10  H10  H 0 1 N N N 62.723 10.869 124.579 -9.937  0.939  1.282  H10  MT4 41 
MT4 H10A H10A H 0 0 N N N 61.437 11.767 125.454 -9.933  1.470  -0.417 H10A MT4 42 
MT4 H10B H10B H 0 0 N N N 61.428 9.970  125.441 -11.195 0.357  0.165  H10B MT4 43 
MT4 H17  H17  H 0 1 N N N 62.590 15.521 117.555 -1.591  -0.053 -2.284 H17  MT4 44 
MT4 H21  H21  H 0 1 N N N 64.658 13.627 112.373 3.147   -1.525 0.310  H21  MT4 45 
MT4 H22  H22  H 0 1 N N N 64.009 19.368 112.270 4.971   3.412  -1.944 H22  MT4 46 
MT4 H22A H22A H 0 0 N N N 64.902 19.141 110.729 4.070   4.083  -0.564 H22A MT4 47 
MT4 H22B H22B H 0 0 N N N 63.115 18.952 110.769 5.741   3.510  -0.342 H22B MT4 48 
MT4 H24  H24  H 0 1 N N N 65.154 16.759 107.022 8.850   1.450  0.976  H24  MT4 49 
MT4 H28  H28  H 0 1 N N N 67.688 15.965 110.390 6.228   -1.243 -1.063 H28  MT4 50 
MT4 H11  H11  H 0 1 N N N 57.447 11.209 120.568 -6.085  -3.269 -1.890 H11  MT4 51 
MT4 H11A H11A H 0 0 N N N 58.789 12.106 119.779 -6.088  -3.800 -0.191 H11A MT4 52 
MT4 H11B H11B H 0 0 N N N 58.733 10.312 119.692 -7.260  -4.488 -1.340 H11B MT4 53 
MT4 H9   H9   H 0 1 N N N 60.457 12.003 119.312 -5.110  -2.012 -0.563 H9   MT4 54 
MT4 H3   H3   H 0 1 N N N 66.147 13.249 119.925 -3.916  3.467  1.147  H3   MT4 55 
MT4 H14  H14  H 0 1 N N N 63.287 12.859 113.411 1.023   -0.270 1.900  H14  MT4 56 
MT4 H16  H16  H 0 1 N N N 63.348 16.607 115.466 0.810   0.473  -2.316 H16  MT4 57 
MT4 HN4  HN4  H 0 1 N N N 65.069 17.910 109.327 6.836   2.165  -0.398 HN4  MT4 58 
MT4 H25  H25  H 0 1 N N N 66.813 15.685 105.527 10.457  -0.381 1.322  H25  MT4 59 
MT4 H27  H27  H 0 1 N N N 69.353 14.919 108.900 7.842   -3.069 -0.719 H27  MT4 60 
# 
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 
MT4 N1  C2   DOUB Y N 1  
MT4 N1  C3   SING Y N 2  
MT4 N3  C20  DOUB N N 3  
MT4 N3  C21  SING N N 4  
MT4 C4  C5   SING Y N 5  
MT4 C4  C3   DOUB Y N 6  
MT4 C5  C1   DOUB N N 7  
MT4 C5  O3   SING Y N 8  
MT4 C6  C7   SING N N 9  
MT4 C6  O1   SING Y N 10 
MT4 C6  C9   DOUB N N 11 
MT4 C7  C8   DOUB Y N 12 
MT4 C7  O2   SING Y N 13 
MT4 C8  C2   SING N N 14 
MT4 C10 O2   SING Y N 15 
MT4 C13 C12  DOUB N N 16 
MT4 C13 C14  SING N N 17 
MT4 C13 F2   SING N N 18 
MT4 C15 C14  DOUB N N 19 
MT4 C15 C16  SING N N 20 
MT4 C15 C18  SING Y N 21 
MT4 C17 C12  SING Y N 22 
MT4 C17 C16  DOUB N N 23 
MT4 C20 N2   SING Y N 24 
MT4 C20 N4   SING Y N 25 
MT4 C21 C18  DOUB N N 26 
MT4 C22 N2   SING Y N 27 
MT4 C24 C23  DOUB Y N 28 
MT4 C24 C25  SING N N 29 
MT4 C26 C25  DOUB N N 30 
MT4 C26 F1   SING N N 31 
MT4 C26 C27  SING N N 32 
MT4 C28 C23  SING N N 33 
MT4 C28 C27  DOUB N N 34 
MT4 O1  C11  SING N N 35 
MT4 C9  C1   SING N N 36 
MT4 C1  C2   SING N N 37 
MT4 O3  C12  SING Y N 38 
MT4 C18 C19  SING Y N 39 
MT4 C19 O4   DOUB N N 40 
MT4 C19 N2   SING Y N 41 
MT4 N4  C23  SING N N 42 
MT4 C4  H4   SING Y N 43 
MT4 C8  H8   SING Y N 44 
MT4 C10 H10  SING Y N 45 
MT4 C10 H10A SING N N 46 
MT4 C10 H10B SING N N 47 
MT4 C17 H17  SING N N 48 
MT4 C21 H21  SING N N 49 
MT4 C22 H22  SING N N 50 
MT4 C22 H22A SING Y N 51 
MT4 C22 H22B SING N N 52 
MT4 C24 H24  SING Y N 53 
MT4 C28 H28  SING N N 54 
MT4 C11 H11  SING N N 55 
MT4 C11 H11A SING N N 56 
MT4 C11 H11B SING N N 57 
MT4 C9  H9   SING N N 58 
MT4 C3  H3   SING N N 59 
MT4 C14 H14  SING N N 60 
MT4 C16 H16  SING N N 61 
MT4 N4  HN4  SING N N 62 
MT4 C25 H25  SING N N 63 
MT4 C27 H27  SING N N 64 
# 
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 
MT4 SMILES           ACDLabs              10.04 Fc5c(Oc1c2cc(OC)c(OC)cc2ncc1)ccc(C4=CN=C(Nc3ccc(F)cc3)N(C4=O)C)c5                                                                                                           
MT4 InChI            InChI                1.02b InChI=1/C28H22F2N4O4/c1-34-27(35)20(15-32-28(34)33-18-7-5-17(29)6-8-18)16-4-9-24(21(30)12-16)38-23-10-11-31-22-14-26(37-3)25(36-2)13-19(22)23/h4-15H,1-3H3,(H,32,33)/f/h33H 
MT4 InChIKey         InChI                1.02b DUTNABYDBFVZOA-NSJMMFDCCO                                                                                                                                                   
MT4 SMILES_CANONICAL CACTVS               3.341 COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O)c2cc1OC                                                                                                               
MT4 SMILES           CACTVS               3.341 COc1cc2nccc(Oc3ccc(cc3F)C4=CN=C(Nc5ccc(F)cc5)N(C)C4=O)c2cc1OC                                                                                                               
MT4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1C(=O)C(=CN=C1Nc2ccc(cc2)F)c3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC                                                                                                           
MT4 SMILES           "OpenEye OEToolkits" 1.5.0 CN1C(=O)C(=CN=C1Nc2ccc(cc2)F)c3ccc(c(c3)F)Oc4ccnc5c4cc(c(c5)OC)OC                                                                                                           
# 
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 
MT4 "SYSTEMATIC NAME" ACDLabs              10.04 5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-2-[(4-fluorophenyl)amino]-3-methylpyrimidin-4(3H)-one 
MT4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoro-phenyl]-2-[(4-fluorophenyl)amino]-3-methyl-pyrimidin-4-one     
# 
