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 #