data_MR9
# 
_chem_comp.id                                    MR9 
_chem_comp.name                                  4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H27 F3 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        564.558 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MR9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MR9 C26  C26  C 0 1 N N N 25.953 5.703  91.125 -3.493  -5.060 -1.291 C26  MR9 1  
MR9 C27  C27  C 0 1 N N N 26.899 4.500  91.183 -4.666  -5.018 -2.264 C27  MR9 2  
MR9 O3   O3   O 0 1 N N N 26.974 3.977  92.529 -5.874  -5.398 -1.606 O3   MR9 3  
MR9 C28  C28  C 0 1 N N N 25.650 3.769  93.156 -6.189  -4.477 -0.563 C28  MR9 4  
MR9 C29  C29  C 0 1 N N N 24.662 4.936  92.998 -5.102  -4.487 0.506  C29  MR9 5  
MR9 N6   N6   N 0 1 N N N 24.617 5.240  91.556 -3.796  -4.235 -0.113 N6   MR9 6  
MR9 C20  C20  C 0 1 Y N N 23.676 6.131  91.201 -2.729  -3.783 0.670  C20  MR9 7  
MR9 C21  C21  C 0 1 Y N N 23.440 7.291  91.954 -2.265  -4.561 1.751  C21  MR9 8  
MR9 C22  C22  C 0 1 Y N N 22.469 8.187  91.541 -1.202  -4.130 2.544  C22  MR9 9  
MR9 C23  C23  C 0 1 Y N N 21.720 7.942  90.396 -0.578  -2.912 2.274  C23  MR9 10 
MR9 C25  C25  C 0 1 N N N 20.675 8.970  89.952 0.558   -2.452 3.123  C25  MR9 11 
MR9 F2   F2   F 0 1 N N N 21.337 10.002 89.482 0.880   -3.323 4.125  F2   MR9 12 
MR9 F3   F3   F 0 1 N N N 19.961 9.386  90.972 1.719   -2.265 2.427  F3   MR9 13 
MR9 F1   F1   F 0 1 N N N 19.873 8.537  88.983 0.305   -1.261 3.739  F1   MR9 14 
MR9 C24  C24  C 0 1 Y N N 21.959 6.805  89.639 -1.018  -2.125 1.210  C24  MR9 15 
MR9 C19  C19  C 0 1 Y N N 22.947 5.898  90.027 -2.081  -2.555 0.416  C19  MR9 16 
MR9 N4   N4   N 0 1 N N N 23.144 4.754  89.343 -2.505  -1.749 -0.644 N4   MR9 17 
MR9 C17  C17  C 0 1 N N N 22.934 4.524  88.038 -1.992  -0.503 -1.054 C17  MR9 18 
MR9 O2   O2   O 0 1 N N N 22.525 5.364  87.238 -1.055  0.069  -0.502 O2   MR9 19 
MR9 C12  C12  C 0 1 Y N N 23.168 3.073  87.577 -2.693  0.114  -2.193 C12  MR9 20 
MR9 C11  C11  C 0 1 Y N N 22.843 2.728  86.263 -4.027  -0.187 -2.415 C11  MR9 21 
MR9 C13  C13  C 0 1 Y N N 23.613 2.075  88.449 -2.004  0.986  -3.021 C13  MR9 22 
MR9 C14  C14  C 0 1 Y N N 23.775 0.766  87.997 -2.667  1.572  -4.099 C14  MR9 23 
MR9 C15  C15  C 0 1 Y N N 23.472 0.434  86.682 -4.010  1.278  -4.335 C15  MR9 24 
MR9 C16  C16  C 0 1 N N N 23.656 -1.019 86.193 -4.704  1.914  -5.494 C16  MR9 25 
MR9 C10  C10  C 0 1 Y N N 23.019 1.423  85.811 -4.690  0.399  -3.493 C10  MR9 26 
MR9 O1   O1   O 0 1 N N N 22.701 1.128  84.514 -6.001  0.100  -3.710 O1   MR9 27 
MR9 C9   C9   C 0 1 Y N N 23.645 1.129  83.541 -6.328  -1.225 -3.942 C9   MR9 28 
MR9 N3   N3   N 0 1 Y N N 24.954 1.183  83.844 -5.524  -1.877 -4.803 N3   MR9 29 
MR9 C8   C8   C 0 1 Y N N 25.909 1.182  82.909 -5.835  -3.171 -5.036 C8   MR9 30 
MR9 C7   C7   C 0 1 Y N N 25.561 1.126  81.559 -6.904  -3.830 -4.450 C7   MR9 31 
MR9 C6   C6   C 0 1 Y N N 24.210 1.064  81.215 -7.705  -3.114 -3.567 C6   MR9 32 
MR9 C5   C5   C 0 1 Y N N 23.230 1.075  82.213 -7.417  -1.780 -3.302 C5   MR9 33 
MR9 C2   C2   C 0 1 Y N N 21.874 0.987  81.852 -8.246  -1.028 -2.386 C2   MR9 34 
MR9 N1   N1   N 0 1 Y N N 21.551 0.872  80.553 -7.854  -1.071 -1.097 N1   MR9 35 
MR9 C3   C3   C 0 1 Y N N 20.837 0.967  82.796 -9.348  -0.331 -2.833 C3   MR9 36 
MR9 C4   C4   C 0 1 Y N N 19.525 0.847  82.354 -10.057 0.347  -1.862 C4   MR9 37 
MR9 N2   N2   N 0 1 Y N N 19.288 0.738  81.062 -9.724  0.349  -0.555 N2   MR9 38 
MR9 C1   C1   C 0 1 Y N N 20.278 0.748  80.160 -8.628  -0.370 -0.246 C1   MR9 39 
MR9 N5   N5   N 0 1 N N N 20.001 0.655  78.862 -8.249  -0.391 1.114  N5   MR9 40 
MR9 C18  C18  C 0 1 N N N 21.088 0.780  77.875 -7.111  -1.112 1.590  C18  MR9 41 
MR9 H261 1H26 H 0 0 N N N 26.312 6.499  91.794 -3.315  -6.091 -0.962 H261 MR9 42 
MR9 H262 2H26 H 0 0 N N N 25.910 6.111  90.104 -2.589  -4.701 -1.796 H262 MR9 43 
MR9 H271 1H27 H 0 0 N N N 26.523 3.714  90.512 -4.787  -4.018 -2.700 H271 MR9 44 
MR9 H272 2H27 H 0 0 N N N 27.903 4.822  90.870 -4.494  -5.720 -3.086 H272 MR9 45 
MR9 H281 1H28 H 0 0 N N N 25.196 2.883  92.689 -7.146  -4.779 -0.125 H281 MR9 46 
MR9 H282 2H28 H 0 0 N N N 25.832 3.662  94.236 -6.321  -3.474 -0.990 H282 MR9 47 
MR9 H291 1H29 H 0 0 N N N 23.665 4.652  93.365 -5.327  -3.724 1.260  H291 MR9 48 
MR9 H292 2H29 H 0 0 N N N 24.980 5.812  93.582 -5.074  -5.463 1.004  H292 MR9 49 
MR9 H21  H21  H 0 1 N N N 24.012 7.484  92.850 -2.743  -5.512 1.971  H21  MR9 50 
MR9 H22  H22  H 0 1 N N N 22.292 9.085  92.114 -0.866  -4.751 3.371  H22  MR9 51 
MR9 H24  H24  H 0 1 N N N 21.379 6.621  88.747 -0.530  -1.175 1.001  H24  MR9 52 
MR9 HN4  HN4  H 0 1 N N N 23.490 3.980  89.874 -3.289  -2.112 -1.196 HN4  MR9 53 
MR9 H11  H11  H 0 1 N N N 22.452 3.479  85.593 -4.560  -0.873 -1.761 H11  MR9 54 
MR9 H13  H13  H 0 1 N N N 23.832 2.319  89.478 -0.958  1.222  -2.846 H13  MR9 55 
MR9 H14  H14  H 0 1 N N N 24.138 0.006  88.673 -2.129  2.257  -4.750 H14  MR9 56 
MR9 H161 1H16 H 0 0 N N N 23.700 -1.034 85.094 -5.732  1.542  -5.573 H161 MR9 57 
MR9 H162 2H16 H 0 0 N N N 24.591 -1.428 86.603 -4.735  3.006  -5.388 H162 MR9 58 
MR9 H163 3H16 H 0 0 N N N 22.808 -1.631 86.534 -4.182  1.700  -6.435 H163 MR9 59 
MR9 H8   H8   H 0 1 N N N 26.949 1.224  83.198 -5.180  -3.686 -5.732 H8   MR9 60 
MR9 H7   H7   H 0 1 N N N 26.323 1.131  80.794 -7.110  -4.871 -4.672 H7   MR9 61 
MR9 H6   H6   H 0 1 N N N 23.921 1.007  80.176 -8.550  -3.609 -3.095 H6   MR9 62 
MR9 H3   H3   H 0 1 N N N 21.055 1.044  83.851 -9.649  -0.306 -3.873 H3   MR9 63 
MR9 H4   H4   H 0 1 N N N 18.709 0.843  83.061 -10.939 0.924  -2.117 H4   MR9 64 
MR9 HN5  HN5  H 0 1 N N N 19.061 0.501  78.558 -8.821  0.129  1.751  HN5  MR9 65 
MR9 H181 1H18 H 0 0 N N N 20.662 0.811  76.861 -6.615  -1.623 0.761  H181 MR9 66 
MR9 H182 2H18 H 0 0 N N N 21.651 1.706  78.065 -7.417  -1.856 2.330  H182 MR9 67 
MR9 H183 3H18 H 0 0 N N N 21.763 -0.084 77.962 -6.398  -0.426 2.058  H183 MR9 68 
# 
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 
MR9 C26 C27  SING N N 1  
MR9 C26 N6   SING N N 2  
MR9 C26 H261 SING N N 3  
MR9 C26 H262 SING N N 4  
MR9 C27 O3   SING N N 5  
MR9 C27 H271 SING N N 6  
MR9 C27 H272 SING N N 7  
MR9 O3  C28  SING N N 8  
MR9 C28 C29  SING N N 9  
MR9 C28 H281 SING N N 10 
MR9 C28 H282 SING N N 11 
MR9 C29 N6   SING N N 12 
MR9 C29 H291 SING N N 13 
MR9 C29 H292 SING N N 14 
MR9 N6  C20  SING N N 15 
MR9 C20 C19  SING Y N 16 
MR9 C20 C21  DOUB Y N 17 
MR9 C21 C22  SING Y N 18 
MR9 C21 H21  SING N N 19 
MR9 C22 C23  DOUB Y N 20 
MR9 C22 H22  SING N N 21 
MR9 C23 C24  SING Y N 22 
MR9 C23 C25  SING N N 23 
MR9 C25 F1   SING N N 24 
MR9 C25 F2   SING N N 25 
MR9 C25 F3   SING N N 26 
MR9 C24 C19  DOUB Y N 27 
MR9 C24 H24  SING N N 28 
MR9 C19 N4   SING N N 29 
MR9 N4  C17  SING N N 30 
MR9 N4  HN4  SING N N 31 
MR9 C17 O2   DOUB N N 32 
MR9 C17 C12  SING N N 33 
MR9 C12 C11  SING Y N 34 
MR9 C12 C13  DOUB Y N 35 
MR9 C11 C10  DOUB Y N 36 
MR9 C11 H11  SING N N 37 
MR9 C13 C14  SING Y N 38 
MR9 C13 H13  SING N N 39 
MR9 C14 C15  DOUB Y N 40 
MR9 C14 H14  SING N N 41 
MR9 C15 C10  SING Y N 42 
MR9 C15 C16  SING N N 43 
MR9 C16 H161 SING N N 44 
MR9 C16 H162 SING N N 45 
MR9 C16 H163 SING N N 46 
MR9 C10 O1   SING N N 47 
MR9 O1  C9   SING N N 48 
MR9 C9  C5   DOUB Y N 49 
MR9 C9  N3   SING Y N 50 
MR9 N3  C8   DOUB Y N 51 
MR9 C8  C7   SING Y N 52 
MR9 C8  H8   SING N N 53 
MR9 C7  C6   DOUB Y N 54 
MR9 C7  H7   SING N N 55 
MR9 C6  C5   SING Y N 56 
MR9 C6  H6   SING N N 57 
MR9 C5  C2   SING N N 58 
MR9 C2  N1   SING Y N 59 
MR9 C2  C3   DOUB Y N 60 
MR9 N1  C1   DOUB Y N 61 
MR9 C3  C4   SING Y N 62 
MR9 C3  H3   SING N N 63 
MR9 C4  N2   DOUB Y N 64 
MR9 C4  H4   SING N N 65 
MR9 N2  C1   SING Y N 66 
MR9 C1  N5   SING N N 67 
MR9 N5  C18  SING N N 68 
MR9 N5  HN5  SING N N 69 
MR9 C18 H181 SING N N 70 
MR9 C18 H182 SING N N 71 
MR9 C18 H183 SING N N 72 
# 
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 
MR9 SMILES           ACDLabs              10.04 FC(F)(F)c2cc(c(N1CCOCC1)cc2)NC(=O)c5ccc(c(Oc4ncccc4c3nc(ncc3)NC)c5)C 
MR9 InChI            InChI                1.02b 
InChI=1/C29H27F3N6O3/c1-18-5-6-19(16-25(18)41-27-21(4-3-10-34-27)22-9-11-35-28(33-2)37-22)26(39)36-23-17-20(29(30,31)32)7-8-24(23)38-12-14-40-15-13-38/h3-11,16-17H,12-15H2,1-2H3,(H,36,39)(H,33,35,37)/f/h33,36H 
MR9 InChIKey         InChI                1.02b HHKWHHAJTWLRKG-BJNWTTHICR 
MR9 SMILES_CANONICAL CACTVS               3.341 CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F 
MR9 SMILES           CACTVS               3.341 CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F 
MR9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(F)F 
MR9 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Oc2c(cccn2)c3ccnc(n3)NC)C(=O)Nc4cc(ccc4N5CCOCC5)C(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 
MR9 "SYSTEMATIC NAME" ACDLabs              10.04 4-methyl-3-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide 
MR9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methyl-3-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide     
# 
