data_6UK
# 
_chem_comp.id                                    6UK 
_chem_comp.name                                  "1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 F3 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-27 
_chem_comp.pdbx_modified_date                    2016-12-22 
_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                        386.370 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6UK 
_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        5KMN 
_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 
6UK C2  C1  C 0 1 Y N N -14.264 -0.922  -24.740 -2.639 2.298  0.062  C2  6UK 1  
6UK C3  C2  C 0 1 Y N N -15.438 1.010   -25.021 -4.881 1.898  -0.266 C3  6UK 2  
6UK C5  C3  C 0 1 N N N -15.914 -3.959  -24.390 -0.057 1.194  0.185  C5  6UK 3  
6UK C7  C4  C 0 1 Y N N -17.415 -6.865  -23.137 3.586  0.870  0.726  C7  6UK 4  
6UK C9  C5  C 0 1 Y N N -18.927 -6.433  -21.296 5.301  0.548  2.366  C9  6UK 5  
6UK C10 C6  C 0 1 Y N N -19.307 -7.760  -21.287 5.868  -0.438 1.579  C10 6UK 6  
6UK C11 C7  C 0 1 Y N N -18.757 -8.649  -22.200 5.293  -0.770 0.367  C11 6UK 7  
6UK C12 C8  C 0 1 Y N N -17.815 -8.216  -23.132 4.153  -0.116 -0.060 C12 6UK 8  
6UK C13 C9  C 0 1 N N N -17.294 -9.253  -24.103 3.526  -0.478 -1.382 C13 6UK 9  
6UK C15 C10 C 0 1 Y N N -19.124 -1.027  -24.417 -4.265 -2.147 0.939  C15 6UK 10 
6UK C18 C11 C 0 1 Y N N -19.287 -2.403  -22.014 -2.125 -3.398 -0.303 C18 6UK 11 
6UK F2  F1  F 0 1 N N N -16.036 -9.580  -23.884 2.217  -0.924 -1.170 F2  6UK 12 
6UK F   F2  F 0 1 N N N -17.433 -8.888  -25.363 3.507  0.648  -2.212 F   6UK 13 
6UK F1  F3  F 0 1 N N N -17.905 -10.413 -24.011 4.273  -1.493 -1.989 F1  6UK 14 
6UK C8  C12 C 0 1 Y N N -17.987 -5.988  -22.215 4.161  1.202  1.939  C8  6UK 15 
6UK C6  C13 C 0 1 N N N -16.369 -6.366  -24.124 2.346  1.587  0.259  C6  6UK 16 
6UK N3  N1  N 0 1 N N N -15.723 -5.121  -23.727 1.171  0.753  0.522  N3  6UK 17 
6UK O   O1  O 0 1 N N N -16.526 -3.886  -25.453 -0.190 2.284  -0.338 O   6UK 18 
6UK N2  N2  N 0 1 N N N -15.381 -2.869  -23.766 -1.138 0.427  0.427  N2  6UK 19 
6UK C1  C14 C 0 1 Y N N -15.421 -1.543  -24.256 -2.421 0.930  0.189  C1  6UK 20 
6UK C   C15 C 0 1 Y N N -16.634 -0.801  -24.198 -3.523 0.070  0.072  C   6UK 21 
6UK N1  N3  N 0 1 Y N N -16.590 0.480   -24.593 -4.725 0.595  -0.154 N1  6UK 22 
6UK C4  C16 C 0 1 N N N -15.463 2.447   -25.429 -6.260 2.449  -0.522 C4  6UK 23 
6UK N   N4  N 0 1 Y N N -14.267 0.363   -25.121 -3.869 2.736  -0.157 N   6UK 24 
6UK C14 C17 C 0 1 Y N N -17.953 -1.276  -23.699 -3.353 -1.397 0.198  C14 6UK 25 
6UK C19 C18 C 0 1 Y N N -18.053 -1.975  -22.492 -2.279 -2.032 -0.424 C19 6UK 26 
6UK C17 C19 C 0 1 Y N N -20.439 -2.147  -22.737 -3.033 -4.137 0.434  C17 6UK 27 
6UK C16 C20 C 0 1 Y N N -20.358 -1.461  -23.938 -4.100 -3.512 1.053  C16 6UK 28 
6UK H1  H1  H 0 1 N N N -13.348 -1.491  -24.808 -1.817 2.993  0.146  H1  6UK 29 
6UK H2  H2  H 0 1 N N N -19.361 -5.742  -20.589 5.750  0.808  3.313  H2  6UK 30 
6UK H3  H3  H 0 1 N N N -20.034 -8.107  -20.568 6.759  -0.948 1.913  H3  6UK 31 
6UK H4  H4  H 0 1 N N N -19.061 -9.685  -22.188 5.736  -1.540 -0.247 H4  6UK 32 
6UK H5  H5  H 0 1 N N N -19.073 -0.492  -25.354 -5.096 -1.659 1.427  H5  6UK 33 
6UK H6  H6  H 0 1 N N N -19.346 -2.936  -21.077 -1.293 -3.891 -0.785 H6  6UK 34 
6UK H7  H7  H 0 1 N N N -17.694 -4.948  -22.216 3.718  1.973  2.554  H7  6UK 35 
6UK H8  H8  H 0 1 N N N -16.859 -6.206  -25.096 2.249  2.532  0.794  H8  6UK 36 
6UK H9  H9  H 0 1 N N N -15.594 -7.140  -24.227 2.421  1.782  -0.811 H9  6UK 37 
6UK H10 H10 H 0 1 N N N -15.115 -5.127  -22.933 1.277  -0.116 0.939  H10 6UK 38 
6UK H11 H11 H 0 1 N N N -14.924 -3.020  -22.889 -1.027 -0.475 0.767  H11 6UK 39 
6UK H12 H12 H 0 1 N N N -14.460 2.752   -25.762 -6.753 2.651  0.429  H12 6UK 40 
6UK H13 H13 H 0 1 N N N -16.179 2.582   -26.253 -6.181 3.374  -1.094 H13 6UK 41 
6UK H14 H14 H 0 1 N N N -15.768 3.066   -24.572 -6.843 1.722  -1.087 H14 6UK 42 
6UK H15 H15 H 0 1 N N N -17.159 -2.185  -21.923 -1.569 -1.456 -0.999 H15 6UK 43 
6UK H16 H16 H 0 1 N N N -21.397 -2.481  -22.367 -2.909 -5.206 0.525  H16 6UK 44 
6UK H17 H17 H 0 1 N N N -21.255 -1.262  -24.505 -4.806 -4.094 1.628  H17 6UK 45 
# 
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 
6UK O   C5  DOUB N N 1  
6UK C4  C3  SING N N 2  
6UK F   C13 SING N N 3  
6UK N   C3  DOUB Y N 4  
6UK N   C2  SING Y N 5  
6UK C3  N1  SING Y N 6  
6UK C2  C1  DOUB Y N 7  
6UK N1  C   DOUB Y N 8  
6UK C15 C16 DOUB Y N 9  
6UK C15 C14 SING Y N 10 
6UK C5  N2  SING N N 11 
6UK C5  N3  SING N N 12 
6UK C1  C   SING Y N 13 
6UK C1  N2  SING N N 14 
6UK C   C14 SING N N 15 
6UK C6  N3  SING N N 16 
6UK C6  C7  SING N N 17 
6UK C13 F1  SING N N 18 
6UK C13 F2  SING N N 19 
6UK C13 C12 SING N N 20 
6UK C16 C17 SING Y N 21 
6UK C14 C19 DOUB Y N 22 
6UK C7  C12 DOUB Y N 23 
6UK C7  C8  SING Y N 24 
6UK C12 C11 SING Y N 25 
6UK C17 C18 DOUB Y N 26 
6UK C19 C18 SING Y N 27 
6UK C8  C9  DOUB Y N 28 
6UK C11 C10 DOUB Y N 29 
6UK C9  C10 SING Y N 30 
6UK C2  H1  SING N N 31 
6UK C9  H2  SING N N 32 
6UK C10 H3  SING N N 33 
6UK C11 H4  SING N N 34 
6UK C15 H5  SING N N 35 
6UK C18 H6  SING N N 36 
6UK C8  H7  SING N N 37 
6UK C6  H8  SING N N 38 
6UK C6  H9  SING N N 39 
6UK N3  H10 SING N N 40 
6UK N2  H11 SING N N 41 
6UK C4  H12 SING N N 42 
6UK C4  H13 SING N N 43 
6UK C4  H14 SING N N 44 
6UK C19 H15 SING N N 45 
6UK C17 H16 SING N N 46 
6UK C16 H17 SING N N 47 
# 
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 
6UK InChI            InChI                1.03  "InChI=1S/C20H17F3N4O/c1-13-24-12-17(18(26-13)14-7-3-2-4-8-14)27-19(28)25-11-15-9-5-6-10-16(15)20(21,22)23/h2-10,12H,11H2,1H3,(H2,25,27,28)" 
6UK InChIKey         InChI                1.03  WEXHMXAXMQENNT-UHFFFAOYSA-N                                                                                                                  
6UK SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(NC(=O)NCc2ccccc2C(F)(F)F)c(n1)c3ccccc3"                                                                                              
6UK SMILES           CACTVS               3.385 "Cc1ncc(NC(=O)NCc2ccccc2C(F)(F)F)c(n1)c3ccccc3"                                                                                              
6UK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ncc(c(n1)c2ccccc2)NC(=O)NCc3ccccc3C(F)(F)F"                                                                                              
6UK SMILES           "OpenEye OEToolkits" 2.0.5 "Cc1ncc(c(n1)c2ccccc2)NC(=O)NCc3ccccc3C(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 
6UK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-[[2-(trifluoromethyl)phenyl]methyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6UK "Create component" 2016-06-27 RCSB 
6UK "Initial release"  2016-12-28 RCSB 
# 
