data_GUV # _chem_comp.id GUV _chem_comp.name "1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2019-04-05 _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 242.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GUV _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 5QI2 _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 GUV N1 N1 N 0 1 Y N N 15.885 21.160 21.305 4.204 -1.079 0.094 N1 GUV 1 GUV N3 N2 N 0 1 N N N 22.117 24.455 23.752 -2.935 0.629 -0.446 N3 GUV 2 GUV C4 C1 C 0 1 Y N N 17.476 22.847 21.855 3.161 1.000 0.301 C4 GUV 3 GUV C5 C2 C 0 1 Y N N 17.868 22.088 22.951 1.942 0.380 0.014 C5 GUV 4 GUV C6 C3 C 0 1 Y N N 18.948 22.523 23.883 0.687 1.169 -0.034 C6 GUV 5 GUV C7 C4 C 0 1 Y N N 18.923 22.186 25.231 0.728 2.556 0.104 C7 GUV 6 GUV C8 C5 C 0 1 Y N N 19.941 22.581 26.087 -0.441 3.288 0.059 C8 GUV 7 GUV C10 C6 C 0 1 Y N N 21.049 23.685 24.270 -1.704 1.270 -0.262 C10 GUV 8 GUV C13 C7 C 0 1 N N N 24.427 25.141 20.982 -4.496 -2.605 0.344 C13 GUV 9 GUV C1 C8 C 0 1 N N N 15.669 19.153 22.640 2.979 -3.117 -0.440 C1 GUV 10 GUV C2 C9 C 0 1 Y N N 16.317 20.475 22.368 3.039 -1.635 -0.174 C2 GUV 11 GUV C3 C10 C 0 1 Y N N 16.476 22.335 21.050 4.302 0.220 0.334 C3 GUV 12 GUV N2 N3 N 0 1 Y N N 17.284 20.899 23.198 1.926 -0.932 -0.216 N2 GUV 13 GUV C9 C11 C 0 1 Y N N 20.998 23.338 25.619 -1.655 2.651 -0.123 C9 GUV 14 GUV C11 C12 C 0 1 Y N N 20.022 23.280 23.420 -0.534 0.527 -0.223 C11 GUV 15 GUV C12 C13 C 0 1 N N N 22.860 24.165 22.623 -3.135 -0.604 0.061 C12 GUV 16 GUV O1 O1 O 0 1 N N N 22.803 23.064 22.057 -2.283 -1.120 0.758 O1 GUV 17 GUV N4 N4 N 0 1 N N N 23.625 25.184 22.186 -4.278 -1.265 -0.207 N4 GUV 18 GUV H1 H1 H 0 1 N N N 22.357 25.288 24.250 -3.644 1.072 -0.937 H1 GUV 19 GUV H2 H2 H 0 1 N N N 17.935 23.801 21.640 3.210 2.062 0.491 H2 GUV 20 GUV H3 H3 H 0 1 N N N 18.098 21.607 25.619 1.674 3.057 0.246 H3 GUV 21 GUV H4 H4 H 0 1 N N N 19.907 22.294 27.128 -0.408 4.362 0.167 H4 GUV 22 GUV H5 H5 H 0 1 N N N 24.952 26.099 20.856 -4.465 -2.560 1.432 H5 GUV 23 GUV H6 H6 H 0 1 N N N 25.163 24.327 21.061 -5.469 -2.977 0.022 H6 GUV 24 GUV H7 H7 H 0 1 N N N 23.775 24.963 20.114 -3.714 -3.276 -0.014 H7 GUV 25 GUV H8 H8 H 0 1 N N N 14.902 18.956 21.876 2.816 -3.648 0.498 H8 GUV 26 GUV H9 H9 H 0 1 N N N 16.430 18.359 22.610 2.158 -3.330 -1.125 H9 GUV 27 GUV H10 H10 H 0 1 N N N 15.199 19.173 23.634 3.918 -3.445 -0.885 H10 GUV 28 GUV H11 H11 H 0 1 N N N 16.160 22.901 20.186 5.262 0.664 0.552 H11 GUV 29 GUV H12 H12 H 0 1 N N N 21.779 23.658 26.293 -2.567 3.229 -0.153 H12 GUV 30 GUV H13 H13 H 0 1 N N N 20.059 23.560 22.377 -0.570 -0.547 -0.335 H13 GUV 31 GUV H14 H14 H 0 1 N N N 23.640 26.024 22.728 -4.958 -0.854 -0.763 H14 GUV 32 # # 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 GUV C13 N4 SING N N 1 GUV C3 N1 DOUB Y N 2 GUV C3 C4 SING Y N 3 GUV N1 C2 SING Y N 4 GUV C4 C5 DOUB Y N 5 GUV O1 C12 DOUB N N 6 GUV N4 C12 SING N N 7 GUV C2 C1 SING N N 8 GUV C2 N2 DOUB Y N 9 GUV C12 N3 SING N N 10 GUV C5 N2 SING Y N 11 GUV C5 C6 SING N N 12 GUV C11 C6 DOUB Y N 13 GUV C11 C10 SING Y N 14 GUV N3 C10 SING N N 15 GUV C6 C7 SING Y N 16 GUV C10 C9 DOUB Y N 17 GUV C7 C8 DOUB Y N 18 GUV C9 C8 SING Y N 19 GUV N3 H1 SING N N 20 GUV C4 H2 SING N N 21 GUV C7 H3 SING N N 22 GUV C8 H4 SING N N 23 GUV C13 H5 SING N N 24 GUV C13 H6 SING N N 25 GUV C13 H7 SING N N 26 GUV C1 H8 SING N N 27 GUV C1 H9 SING N N 28 GUV C1 H10 SING N N 29 GUV C3 H11 SING N N 30 GUV C9 H12 SING N N 31 GUV C11 H13 SING N N 32 GUV N4 H14 SING N N 33 # # 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 GUV InChI InChI 1.03 "InChI=1S/C13H14N4O/c1-9-15-7-6-12(16-9)10-4-3-5-11(8-10)17-13(18)14-2/h3-8H,1-2H3,(H2,14,17,18)" GUV InChIKey InChI 1.03 AEADJOBCASCCHA-UHFFFAOYSA-N GUV SMILES_CANONICAL CACTVS 3.385 "CNC(=O)Nc1cccc(c1)c2ccnc(C)n2" GUV SMILES CACTVS 3.385 "CNC(=O)Nc1cccc(c1)c2ccnc(C)n2" GUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nccc(n1)c2cccc(c2)NC(=O)NC" GUV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nccc(n1)c2cccc(c2)NC(=O)NC" # _pdbx_chem_comp_identifier.comp_id GUV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]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 GUV "Create component" 2018-06-01 RCSB GUV "Initial release" 2019-04-10 RCSB ##