data_MUH
# 
_chem_comp.id                                    MUH 
_chem_comp.name                                  N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H18 F3 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-07 
_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                        449.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MUH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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 
MUH C9   C9   C 0 1 Y N N 53.320 -0.377 71.129 5.347  -4.404 -0.247 C9   MUH 1  
MUH C10  C10  C 0 1 Y N N 53.482 -0.160 72.579 6.680  -4.123 -0.005 C10  MUH 2  
MUH C11  C11  C 0 1 Y N N 53.270 -1.270 73.549 7.659  -4.969 -0.526 C11  MUH 3  
MUH C12  C12  C 0 1 Y N N 52.868 -2.599 73.048 7.290  -6.083 -1.279 C12  MUH 4  
MUH C13  C13  C 0 1 Y N N 52.718 -2.808 71.597 5.941  -6.351 -1.513 C13  MUH 5  
MUH C14  C14  C 0 1 Y N N 52.946 -1.708 70.640 4.961  -5.505 -0.992 C14  MUH 6  
MUH C15  C15  C 0 1 N N N 52.600 -3.653 74.022 8.317  -7.006 -1.849 C15  MUH 7  
MUH N3   N3   N 0 1 N N N 53.469 0.627  70.166 4.351  -3.545 0.282  N3   MUH 8  
MUH C8   C8   C 0 1 N N N 53.727 1.950  70.334 4.520  -2.387 1.057  C8   MUH 9  
MUH C16  C16  C 0 1 Y N N 52.671 2.607  68.059 2.123  -2.500 1.633  C16  MUH 10 
MUH C17  C17  C 0 1 Y N N 53.706 2.716  69.095 3.286  -1.745 1.483  C17  MUH 11 
MUH C18  C18  C 0 1 Y N N 54.811 3.646  68.957 3.266  -0.374 1.739  C18  MUH 12 
MUH C19  C19  C 0 1 Y N N 54.926 4.527  67.779 2.083  0.242  2.147  C19  MUH 13 
MUH C20  C20  C 0 1 Y N N 53.886 4.415  66.729 0.920  -0.513 2.297  C20  MUH 14 
MUH C6   C6   C 0 1 Y N N 52.771 3.457  66.873 0.940  -1.884 2.040  C6   MUH 15 
MUH C7   C7   C 0 1 N N N 56.088 5.547  67.716 2.060  1.708  2.419  C7   MUH 16 
MUH F3   F3   F 0 1 N N N 56.419 5.980  66.504 0.836  2.174  2.807  F3   MUH 17 
MUH F1   F1   F 0 1 N N N 57.207 5.029  68.182 2.918  2.093  3.410  F1   MUH 18 
MUH F2   F2   F 0 1 N N N 55.731 6.602  68.470 2.405  2.451  1.327  F2   MUH 19 
MUH N4   N4   N 0 1 N N N 53.493 -1.090 74.944 9.020  -4.682 -0.280 N4   MUH 20 
MUH C21  C21  C 0 1 Y N N 52.892 -0.745 77.358 10.860 -3.353 0.533  C21  MUH 21 
MUH C22  C22  C 0 1 Y N N 51.772 -0.413 78.253 11.503 -2.734 1.599  C22  MUH 22 
MUH C23  C23  C 0 1 Y N N 50.400 -0.130 77.844 10.962 -2.823 2.877  C23  MUH 23 
MUH C24  C24  C 0 1 Y N N 50.142 -0.191 76.412 9.785  -3.537 3.034  C24  MUH 24 
MUH N5   N5   N 0 1 Y N N 51.202 -0.509 75.546 9.131  -4.152 2.023  N5   MUH 25 
MUH C5   C5   C 0 1 Y N N 52.527 -0.781 75.931 9.682  -4.048 0.787  C5   MUH 26 
MUH C1   C1   C 0 1 Y N N 54.694 -1.035 79.231 11.088 -2.226 -1.640 C1   MUH 27 
MUH C2   C2   C 0 1 Y N N 56.076 -1.239 79.500 11.698 -2.246 -2.878 C2   MUH 28 
MUH N1   N1   N 0 1 Y N N 56.998 -1.429 78.500 12.576 -3.194 -3.266 N1   MUH 29 
MUH C3   C3   C 0 1 Y N N 56.687 -1.441 77.159 12.826 -4.147 -2.347 C3   MUH 30 
MUH N2   N2   N 0 1 Y N N 55.362 -1.245 76.862 12.297 -4.239 -1.112 N2   MUH 31 
MUH C4   C4   C 0 1 Y N N 54.319 -1.036 77.838 11.431 -3.258 -0.795 C4   MUH 32 
MUH O1   O1   O 0 1 N N N 53.977 2.524  71.393 5.630  -1.951 1.391  O1   MUH 33 
MUH H10  H10  H 0 1 N N N 53.759 0.819  72.943 6.968  -3.253 0.582  H10  MUH 34 
MUH H13  H13  H 0 1 N N N 52.436 -3.783 71.228 5.643  -7.216 -2.099 H13  MUH 35 
MUH H14  H14  H 0 1 N N N 52.837 -1.883 69.580 3.913  -5.723 -1.180 H14  MUH 36 
MUH H151 1H15 H 0 0 N N N 52.533 -4.622 73.505 9.052  -7.275 -1.081 H151 MUH 37 
MUH H152 2H15 H 0 0 N N N 53.416 -3.687 74.759 7.856  -7.925 -2.230 H152 MUH 38 
MUH H153 3H15 H 0 0 N N N 51.650 -3.445 74.535 8.845  -6.540 -2.690 H153 MUH 39 
MUH HN3  HN3  H 0 1 N N N 53.371 0.327  69.217 3.389  -3.801 0.073  HN3  MUH 40 
MUH H16  H16  H 0 1 N N N 51.852 1.912  68.171 2.127  -3.569 1.435  H16  MUH 41 
MUH H18  H18  H 0 1 N N N 55.563 3.694  69.731 4.172  0.217  1.622  H18  MUH 42 
MUH H20  H20  H 0 1 N N N 53.944 5.040  65.850 -0.007 -0.041 2.612  H20  MUH 43 
MUH H6   H6   H 0 1 N N N 52.024 3.384  66.097 0.034  -2.471 2.157  H6   MUH 44 
MUH HN4  HN4  H 0 1 N N N 54.436 -1.193 75.261 9.640  -4.996 -1.021 HN4  MUH 45 
MUH H22  H22  H 0 1 N N N 51.985 -0.375 79.311 12.427 -2.180 1.453  H22  MUH 46 
MUH H23  H23  H 0 1 N N N 49.626 0.109  78.558 11.446 -2.350 3.723  H23  MUH 47 
MUH H24  H24  H 0 1 N N N 49.154 0.005  76.023 9.321  -3.635 4.011  H24  MUH 48 
MUH H1   H1   H 0 1 N N N 53.971 -0.889 80.020 10.388 -1.445 -1.369 H1   MUH 49 
MUH H2   H2   H 0 1 N N N 56.412 -1.245 80.526 11.493 -1.476 -3.614 H2   MUH 50 
MUH H3   H3   H 0 1 N N N 57.434 -1.594 76.394 13.527 -4.921 -2.632 H3   MUH 51 
# 
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 
MUH C9  N3   SING N N 1  
MUH C9  C14  DOUB Y N 2  
MUH C9  C10  SING Y N 3  
MUH C10 C11  DOUB Y N 4  
MUH C10 H10  SING N N 5  
MUH C11 C12  SING Y N 6  
MUH C11 N4   SING N N 7  
MUH C12 C13  DOUB Y N 8  
MUH C12 C15  SING N N 9  
MUH C13 C14  SING Y N 10 
MUH C13 H13  SING N N 11 
MUH C14 H14  SING N N 12 
MUH C15 H151 SING N N 13 
MUH C15 H152 SING N N 14 
MUH C15 H153 SING N N 15 
MUH N3  C8   SING N N 16 
MUH N3  HN3  SING N N 17 
MUH C8  C17  SING N N 18 
MUH C8  O1   DOUB N N 19 
MUH C16 C6   SING Y N 20 
MUH C16 C17  DOUB Y N 21 
MUH C16 H16  SING N N 22 
MUH C17 C18  SING Y N 23 
MUH C18 C19  DOUB Y N 24 
MUH C18 H18  SING N N 25 
MUH C19 C20  SING Y N 26 
MUH C19 C7   SING N N 27 
MUH C20 C6   DOUB Y N 28 
MUH C20 H20  SING N N 29 
MUH C6  H6   SING N N 30 
MUH C7  F3   SING N N 31 
MUH C7  F1   SING N N 32 
MUH C7  F2   SING N N 33 
MUH N4  C5   SING N N 34 
MUH N4  HN4  SING N N 35 
MUH C21 C5   SING Y N 36 
MUH C21 C4   SING N N 37 
MUH C21 C22  DOUB Y N 38 
MUH C22 C23  SING Y N 39 
MUH C22 H22  SING N N 40 
MUH C23 C24  DOUB Y N 41 
MUH C23 H23  SING N N 42 
MUH C24 N5   SING Y N 43 
MUH C24 H24  SING N N 44 
MUH N5  C5   DOUB Y N 45 
MUH C1  C4   DOUB Y N 46 
MUH C1  C2   SING Y N 47 
MUH C1  H1   SING N N 48 
MUH C2  N1   DOUB Y N 49 
MUH C2  H2   SING N N 50 
MUH N1  C3   SING Y N 51 
MUH C3  N2   DOUB Y N 52 
MUH C3  H3   SING N N 53 
MUH N2  C4   SING Y N 54 
# 
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 
MUH SMILES           ACDLabs              10.04 FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc3ncccc3c4ncncc4                                                                                                             
MUH InChI            InChI                1.02b InChI=1/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)/f/h31-32H 
MUH InChIKey         InChI                1.02b NESXBRNDMQUVNG-WUSLAWIHCB                                                                                                                                          
MUH SMILES_CANONICAL CACTVS               3.341 Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4ccncn4                                                                                                               
MUH SMILES           CACTVS               3.341 Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4ccncn4                                                                                                               
MUH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F                                                                                                             
MUH SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)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 
MUH "SYSTEMATIC NAME" ACDLabs              10.04 N-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide 
MUH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide 
# 
