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 #