data_084
# 
_chem_comp.id                                    084 
_chem_comp.name                                  4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMIDIN-4-YL]-1-METHYL-4-(3-TRIFLUOROMETHYLPHENYL)-1H-IMIDAZOL-2-YL]-PIPERIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 F3 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-25 
_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                        506.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     084 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1OUK 
_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 
084 C50  C50  C 0 1 N N N 48.866 37.881 28.994 -4.673 3.099  -1.536 C50  084 1  
084 C49  C49  C 0 1 N N S 48.205 36.951 29.676 -4.478 2.135  -0.365 C49  084 2  
084 N48  N48  N 0 1 N N N 47.072 37.594 30.450 -3.167 1.489  -0.477 N48  084 3  
084 C40  C40  C 0 1 Y N N 46.084 37.021 31.270 -2.041 2.118  0.024  C40  084 4  
084 N39  N39  N 0 1 Y N N 45.300 37.798 32.079 -2.167 3.304  0.603  N39  084 5  
084 C38  C38  C 0 1 Y N N 44.360 37.126 32.839 -1.115 3.939  1.097  C38  084 6  
084 C37  C37  C 0 1 Y N N 44.173 35.718 32.829 0.134  3.353  1.005  C37  084 7  
084 C12  C12  C 0 1 Y N N 45.027 34.976 31.961 0.238  2.099  0.388  C12  084 8  
084 N41  N41  N 0 1 Y N N 45.962 35.663 31.203 -0.867 1.517  -0.081 N41  084 9  
084 C1   C1   C 0 1 Y N N 44.946 33.466 31.869 1.547  1.432  0.265  C1   084 10 
084 C5   C5   C 0 1 Y N N 43.764 32.632 31.623 1.813  0.084  0.438  C5   084 11 
084 N4   N4   N 0 1 Y N N 44.147 31.330 31.638 3.129  -0.094 0.230  N4   084 12 
084 C3   C3   C 0 1 Y N N 45.483 31.367 31.875 3.687  1.051  -0.049 C3   084 13 
084 C10  C10  C 0 1 N N N 46.347 30.017 31.990 5.152  1.257  -0.338 C10  084 14 
084 C13  C13  C 0 1 N N N 46.795 29.536 33.431 5.980  0.813  0.872  C13  084 15 
084 C14  C14  C 0 1 N N N 47.595 28.199 33.422 7.468  0.918  0.529  C14  084 16 
084 N15  N15  N 0 1 N N N 46.865 27.112 32.676 7.781  0.030  -0.596 N15  084 17 
084 C16  C16  C 0 1 N N N 46.421 27.516 31.287 7.067  0.543  -1.770 C16  084 18 
084 C17  C17  C 0 1 N N N 45.585 28.831 31.294 5.558  0.418  -1.553 C17  084 19 
084 N2   N2   N 0 1 Y N N 46.034 32.616 32.019 2.752  2.024  -0.040 N2   084 20 
084 C6   C6   C 0 1 N N N 47.442 33.002 32.286 2.978  3.447  -0.304 C6   084 21 
084 C11  C11  C 0 1 Y N N 42.356 33.067 31.388 0.828  -0.968 0.779  C11  084 22 
084 C28  C28  C 0 1 Y N N 41.331 32.607 32.254 0.898  -2.218 0.165  C28  084 23 
084 C29  C29  C 0 1 Y N N 39.960 33.011 32.059 -0.019 -3.197 0.491  C29  084 24 
084 C30  C30  C 0 1 Y N N 39.645 33.910 30.937 -1.014 -2.935 1.417  C30  084 25 
084 C31  C31  C 0 1 Y N N 40.670 34.374 30.062 -1.092 -1.695 2.025  C31  084 26 
084 C32  C32  C 0 1 Y N N 42.004 33.957 30.287 -0.177 -0.711 1.712  C32  084 27 
084 C44  C44  C 0 1 N N N 38.866 32.500 33.008 0.059  -4.550 -0.167 C44  084 28 
084 F45  F45  F 0 1 N N N 38.589 31.276 32.664 -0.971 -5.364 0.316  F45  084 29 
084 F46  F46  F 0 1 N N N 37.814 33.257 32.865 -0.073 -4.404 -1.552 F46  084 30 
084 F47  F47  F 0 1 N N N 39.228 32.531 34.278 1.294  -5.139 0.124  F47  084 31 
084 C54  C54  C 0 1 Y N N 49.127 36.078 30.623 -5.559 1.085  -0.392 C54  084 32 
084 C60  C60  C 0 1 Y N N 49.352 36.439 32.027 -6.655 1.201  0.442  C60  084 33 
084 C59  C59  C 0 1 Y N N 50.188 35.649 32.885 -7.647 0.238  0.418  C59  084 34 
084 C58  C58  C 0 1 Y N N 50.830 34.478 32.366 -7.542 -0.840 -0.442 C58  084 35 
084 C57  C57  C 0 1 Y N N 50.637 34.092 30.996 -6.447 -0.954 -1.277 C57  084 36 
084 C56  C56  C 0 1 Y N N 49.794 34.883 30.134 -5.457 0.011  -1.255 C56  084 37 
084 H501 1H50 H 0 0 N N N 49.223 38.709 29.650 -3.891 3.858  -1.517 H501 084 38 
084 H502 2H50 H 0 0 N N N 49.700 37.408 28.425 -4.620 2.547  -2.475 H502 084 39 
084 H503 3H50 H 0 0 N N N 48.192 38.477 28.335 -5.648 3.580  -1.453 H503 084 40 
084 H49  H49  H 0 1 N N N 47.790 36.234 28.930 -4.531 2.687  0.573  H49  084 41 
084 H48  H48  H 0 1 N N N 46.556 38.136 29.757 -3.089 0.621  -0.903 H48  084 42 
084 H38  H38  H 0 1 N N N 43.723 37.748 33.490 -1.231 4.904  1.566  H38  084 43 
084 H37  H37  H 0 1 N N N 43.410 35.230 33.458 1.008  3.850  1.399  H37  084 44 
084 H10  H10  H 0 1 N N N 47.299 30.298 31.481 5.339  2.311  -0.542 H10  084 45 
084 H131 1H13 H 0 0 N N N 45.916 29.465 34.113 5.757  1.457  1.722  H131 084 46 
084 H132 2H13 H 0 0 N N N 47.371 30.336 33.952 5.736  -0.219 1.122  H132 084 47 
084 H141 1H14 H 0 0 N N N 47.856 27.876 34.457 7.705  1.946  0.255  H141 084 48 
084 H142 2H14 H 0 0 N N N 48.625 28.346 33.020 8.061  0.628  1.396  H142 084 49 
084 H15  H15  H 0 1 N N N 46.073 26.772 33.221 8.766  0.139  -0.785 H15  084 50 
084 H161 1H16 H 0 0 N N N 45.867 26.689 30.785 7.326  1.591  -1.922 H161 084 51 
084 H162 2H16 H 0 0 N N N 47.290 27.595 30.593 7.356  -0.032 -2.649 H162 084 52 
084 H171 1H17 H 0 0 N N N 45.262 29.109 30.264 5.301  -0.627 -1.377 H171 084 53 
084 H172 2H17 H 0 0 N N N 44.583 28.669 31.756 5.032  0.778  -2.437 H172 084 54 
084 H61  1H6  H 0 1 N N N 47.419 33.637 33.203 3.209  3.958  0.631  H61  084 55 
084 H62  2H6  H 0 1 N N N 48.316 32.320 32.406 3.813  3.560  -0.995 H62  084 56 
084 H63  3H6  H 0 1 N N N 47.722 33.721 31.481 2.080  3.882  -0.744 H63  084 57 
084 H28  H28  H 0 1 N N N 41.601 31.932 33.083 1.674  -2.423 -0.558 H28  084 58 
084 H30  H30  H 0 1 N N N 38.612 34.245 30.747 -1.732 -3.703 1.665  H30  084 59 
084 H31  H31  H 0 1 N N N 40.434 35.048 29.221 -1.870 -1.497 2.747  H31  084 60 
084 H32  H32  H 0 1 N N N 42.779 34.330 29.596 -0.239 0.256  2.187  H32  084 61 
084 H60  H60  H 0 1 N N N 48.875 37.338 32.453 -6.736 2.042  1.114  H60  084 62 
084 H59  H59  H 0 1 N N N 50.336 35.941 33.938 -8.503 0.327  1.070  H59  084 63 
084 H58  H58  H 0 1 N N N 51.475 33.871 33.024 -8.317 -1.592 -0.461 H58  084 64 
084 H57  H57  H 0 1 N N N 51.136 33.189 30.606 -6.365 -1.796 -1.949 H57  084 65 
084 H56  H56  H 0 1 N N N 49.657 34.569 29.085 -4.601 -0.079 -1.908 H56  084 66 
# 
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 
084 C50 C49  SING N N 1  
084 C50 H501 SING N N 2  
084 C50 H502 SING N N 3  
084 C50 H503 SING N N 4  
084 C49 N48  SING N N 5  
084 C49 C54  SING N N 6  
084 C49 H49  SING N N 7  
084 N48 C40  SING N N 8  
084 N48 H48  SING N N 9  
084 C40 N39  DOUB Y N 10 
084 C40 N41  SING Y N 11 
084 N39 C38  SING Y N 12 
084 C38 C37  DOUB Y N 13 
084 C38 H38  SING N N 14 
084 C37 C12  SING Y N 15 
084 C37 H37  SING N N 16 
084 C12 N41  DOUB Y N 17 
084 C12 C1   SING N N 18 
084 C1  C5   DOUB Y N 19 
084 C1  N2   SING Y N 20 
084 C5  N4   SING Y N 21 
084 C5  C11  SING N N 22 
084 N4  C3   DOUB Y N 23 
084 C3  C10  SING N N 24 
084 C3  N2   SING Y N 25 
084 C10 C13  SING N N 26 
084 C10 C17  SING N N 27 
084 C10 H10  SING N N 28 
084 C13 C14  SING N N 29 
084 C13 H131 SING N N 30 
084 C13 H132 SING N N 31 
084 C14 N15  SING N N 32 
084 C14 H141 SING N N 33 
084 C14 H142 SING N N 34 
084 N15 C16  SING N N 35 
084 N15 H15  SING N N 36 
084 C16 C17  SING N N 37 
084 C16 H161 SING N N 38 
084 C16 H162 SING N N 39 
084 C17 H171 SING N N 40 
084 C17 H172 SING N N 41 
084 N2  C6   SING N N 42 
084 C6  H61  SING N N 43 
084 C6  H62  SING N N 44 
084 C6  H63  SING N N 45 
084 C11 C28  DOUB Y N 46 
084 C11 C32  SING Y N 47 
084 C28 C29  SING Y N 48 
084 C28 H28  SING N N 49 
084 C29 C30  DOUB Y N 50 
084 C29 C44  SING N N 51 
084 C30 C31  SING Y N 52 
084 C30 H30  SING N N 53 
084 C31 C32  DOUB Y N 54 
084 C31 H31  SING N N 55 
084 C32 H32  SING N N 56 
084 C44 F45  SING N N 57 
084 C44 F46  SING N N 58 
084 C44 F47  SING N N 59 
084 C54 C60  DOUB Y N 60 
084 C54 C56  SING Y N 61 
084 C60 C59  SING Y N 62 
084 C60 H60  SING N N 63 
084 C59 C58  DOUB Y N 64 
084 C59 H59  SING N N 65 
084 C58 C57  SING Y N 66 
084 C58 H58  SING N N 67 
084 C57 C56  DOUB Y N 68 
084 C57 H57  SING N N 69 
084 C56 H56  SING N N 70 
# 
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 
084 SMILES           ACDLabs              10.04 FC(F)(F)c5cccc(c1nc(n(c1c2nc(ncc2)NC(c3ccccc3)C)C)C4CCNCC4)c5 
084 InChI            InChI                1.02b 
InChI=1/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1/f/h34H 
084 InChIKey         InChI                1.02b QICPQLFMWYQJGX-YOFRXODQDB 
084 SMILES_CANONICAL CACTVS               3.341 C[C@H](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5 
084 SMILES           CACTVS               3.341 C[CH](Nc1nccc(n1)c2n(C)c(nc2c3cccc(c3)C(F)(F)F)C4CCNCC4)c5ccccc5 
084 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)C(F)(F)F 
084 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1ccccc1)Nc2nccc(n2)c3c(nc(n3C)C4CCNCC4)c5cccc(c5)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 
084 "SYSTEMATIC NAME" ACDLabs              10.04 4-{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine 
084 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine     
# 
