data_6UJ
# 
_chem_comp.id                                    6UJ 
_chem_comp.name                                  "1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 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                        354.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6UJ 
_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        5KMM 
_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 
6UJ C2  C1  C 0 1 Y N N -15.350 -1.185  -24.670 -1.995 2.167  0.690  C2  6UJ 1  
6UJ C3  C2  C 0 1 Y N N -16.510 -1.853  -24.271 -2.022 0.798  0.447  C3  6UJ 2  
6UJ C5  C3  C 0 1 Y N N -17.218 -6.814  -24.566 2.651  0.323  -0.255 C5  6UJ 3  
6UJ C7  C4  C 0 1 Y N N -17.410 -8.957  -25.641 3.866  1.930  -1.574 C7  6UJ 4  
6UJ C9  C5  C 0 1 Y N N -18.852 -8.473  -23.759 5.091  0.304  -0.311 C9  6UJ 5  
6UJ C10 C6  C 0 1 Y N N -19.800 -8.889  -22.786 6.309  -0.264 0.102  C10 6UJ 6  
6UJ C11 C7  C 0 1 Y N N -20.160 -8.060  -21.758 6.302  -1.331 0.946  C11 6UJ 7  
6UJ C12 C8  C 0 1 Y N N -19.611 -6.790  -21.651 5.104  -1.873 1.408  C12 6UJ 8  
6UJ C13 C9  C 0 1 Y N N -18.689 -6.346  -22.564 3.906  -1.348 1.029  C13 6UJ 9  
6UJ C15 C10 C 0 1 Y N N -17.744 -1.099  -24.212 -3.249 0.209  0.105  C15 6UJ 10 
6UJ C18 C11 C 0 1 Y N N -21.479 -1.627  -23.875 -2.433 -3.237 -1.153 C18 6UJ 11 
6UJ C20 C12 C 0 1 Y N N -20.383 -2.849  -22.135 -4.509 -3.331 0.045  C20 6UJ 12 
6UJ C21 C13 C 0 1 Y N N -19.148 -2.416  -22.603 -4.431 -1.977 0.300  C21 6UJ 13 
6UJ O   O1  O 0 1 N N N -18.027 -3.833  -25.601 0.410  1.746  -0.075 O   6UJ 14 
6UJ C4  C14 C 0 1 N N N -17.157 -4.169  -24.807 0.333  0.566  0.210  C4  6UJ 15 
6UJ N2  N1  N 0 1 N N N -16.772 -5.475  -24.674 1.439  -0.204 0.196  N2  6UJ 16 
6UJ C14 C15 C 0 1 Y N N -18.268 -7.172  -23.645 3.874  -0.247 0.160  C14 6UJ 17 
6UJ C8  C16 C 0 1 Y N N -18.407 -9.338  -24.787 5.060  1.400  -1.191 C8  6UJ 18 
6UJ C6  C17 C 0 1 Y N N -16.806 -7.712  -25.529 2.664  1.401  -1.114 C6  6UJ 19 
6UJ N1  N2  N 0 1 N N N -16.446 -3.264  -24.061 -0.858 0.029  0.540  N1  6UJ 20 
6UJ N   N3  N 0 1 Y N N -15.375 0.106   -25.031 -3.119 2.859  0.596  N   6UJ 21 
6UJ N3  N4  N 0 1 Y N N -17.719 0.188   -24.591 -4.331 0.981  0.028  N3  6UJ 22 
6UJ C1  C18 C 0 1 Y N N -16.562 0.729   -24.987 -4.256 2.272  0.278  C1  6UJ 23 
6UJ C   C19 C 0 1 N N N -16.603 2.157   -25.430 -5.508 3.107  0.185  C   6UJ 24 
6UJ C16 C20 C 0 1 Y N N -19.062 -1.575  -23.715 -3.339 -1.245 -0.166 C16 6UJ 25 
6UJ C19 C21 C 0 1 Y N N -21.547 -2.455  -22.771 -3.513 -3.960 -0.680 C19 6UJ 26 
6UJ C17 C22 C 0 1 Y N N -20.246 -1.184  -24.344 -2.341 -1.883 -0.900 C17 6UJ 27 
6UJ H1  H1  H 0 1 N N N -14.412 -1.720  -24.688 -1.071 2.658  0.956  H1  6UJ 28 
6UJ H2  H2  H 0 1 N N N -17.087 -9.636  -26.416 3.851  2.775  -2.247 H2  6UJ 29 
6UJ H3  H3  H 0 1 N N N -20.242 -9.872  -22.858 7.245  0.145  -0.249 H3  6UJ 30 
6UJ H4  H4  H 0 1 N N N -20.877 -8.397  -21.024 7.239  -1.766 1.262  H4  6UJ 31 
6UJ H5  H5  H 0 1 N N N -19.913 -6.144  -20.840 5.126  -2.721 2.076  H5  6UJ 32 
6UJ H6  H6  H 0 1 N N N -18.275 -5.354  -22.462 2.985  -1.778 1.395  H6  6UJ 33 
6UJ H7  H7  H 0 1 N N N -22.386 -1.322  -24.376 -1.658 -3.733 -1.718 H7  6UJ 34 
6UJ H8  H8  H 0 1 N N N -20.434 -3.496  -21.271 -5.350 -3.901 0.412  H8  6UJ 35 
6UJ H9  H9  H 0 1 N N N -18.245 -2.733  -22.102 -5.209 -1.487 0.866  H9  6UJ 36 
6UJ H10 H10 H 0 1 N N N -15.773 -5.490  -24.639 1.394  -1.124 0.499  H10 6UJ 37 
6UJ H11 H11 H 0 1 N N N -18.861 -10.312 -24.898 5.983  1.824  -1.559 H11 6UJ 38 
6UJ H12 H12 H 0 1 N N N -16.006 -7.444  -26.203 1.730  1.840  -1.433 H12 6UJ 39 
6UJ H13 H13 H 0 1 N N N -15.853 -3.610  -23.334 -0.907 -0.891 0.843  H13 6UJ 40 
6UJ H14 H14 H 0 1 N N N -15.595 2.476   -25.735 -5.620 3.481  -0.832 H14 6UJ 41 
6UJ H15 H15 H 0 1 N N N -17.293 2.257   -26.281 -6.372 2.496  0.445  H15 6UJ 42 
6UJ H16 H16 H 0 1 N N N -16.951 2.789   -24.599 -5.436 3.947  0.876  H16 6UJ 43 
6UJ H17 H17 H 0 1 N N N -22.505 -2.794  -22.406 -3.579 -5.020 -0.877 H17 6UJ 44 
6UJ H18 H18 H 0 1 N N N -20.204 -0.531  -25.203 -1.497 -1.320 -1.269 H18 6UJ 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 
6UJ C7  C6  DOUB Y N 1  
6UJ C7  C8  SING Y N 2  
6UJ O   C4  DOUB N N 3  
6UJ C6  C5  SING Y N 4  
6UJ C   C1  SING N N 5  
6UJ N   C1  DOUB Y N 6  
6UJ N   C2  SING Y N 7  
6UJ C1  N3  SING Y N 8  
6UJ C4  N2  SING N N 9  
6UJ C4  N1  SING N N 10 
6UJ C8  C9  DOUB Y N 11 
6UJ N2  C5  SING N N 12 
6UJ C2  C3  DOUB Y N 13 
6UJ N3  C15 DOUB Y N 14 
6UJ C5  C14 DOUB Y N 15 
6UJ C17 C18 DOUB Y N 16 
6UJ C17 C16 SING Y N 17 
6UJ C3  C15 SING Y N 18 
6UJ C3  N1  SING N N 19 
6UJ C15 C16 SING N N 20 
6UJ C18 C19 SING Y N 21 
6UJ C9  C14 SING Y N 22 
6UJ C9  C10 SING Y N 23 
6UJ C16 C21 DOUB Y N 24 
6UJ C14 C13 SING Y N 25 
6UJ C10 C11 DOUB Y N 26 
6UJ C19 C20 DOUB Y N 27 
6UJ C21 C20 SING Y N 28 
6UJ C13 C12 DOUB Y N 29 
6UJ C11 C12 SING Y N 30 
6UJ C2  H1  SING N N 31 
6UJ C7  H2  SING N N 32 
6UJ C10 H3  SING N N 33 
6UJ C11 H4  SING N N 34 
6UJ C12 H5  SING N N 35 
6UJ C13 H6  SING N N 36 
6UJ C18 H7  SING N N 37 
6UJ C20 H8  SING N N 38 
6UJ C21 H9  SING N N 39 
6UJ N2  H10 SING N N 40 
6UJ C8  H11 SING N N 41 
6UJ C6  H12 SING N N 42 
6UJ N1  H13 SING N N 43 
6UJ C   H14 SING N N 44 
6UJ C   H15 SING N N 45 
6UJ C   H16 SING N N 46 
6UJ C19 H17 SING N N 47 
6UJ C17 H18 SING N N 48 
# 
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 
6UJ InChI            InChI                1.03  "InChI=1S/C22H18N4O/c1-15-23-14-20(21(24-15)17-9-3-2-4-10-17)26-22(27)25-19-13-7-11-16-8-5-6-12-18(16)19/h2-14H,1H3,(H2,25,26,27)" 
6UJ InChIKey         InChI                1.03  QTGKTWMSCVUXHK-UHFFFAOYSA-N                                                                                                        
6UJ SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(NC(=O)Nc2cccc3ccccc23)c(n1)c4ccccc4"                                                                                       
6UJ SMILES           CACTVS               3.385 "Cc1ncc(NC(=O)Nc2cccc3ccccc23)c(n1)c4ccccc4"                                                                                       
6UJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ncc(c(n1)c2ccccc2)NC(=O)Nc3cccc4c3cccc4"                                                                                       
6UJ SMILES           "OpenEye OEToolkits" 2.0.5 "Cc1ncc(c(n1)c2ccccc2)NC(=O)Nc3cccc4c3cccc4"                                                                                       
# 
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 
6UJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-naphthalen-1-yl-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 
6UJ "Create component" 2016-06-27 RCSB 
6UJ "Initial release"  2016-12-28 RCSB 
# 
