data_EDJ # _chem_comp.id EDJ _chem_comp.name "2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 Br N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-02 _chem_comp.pdbx_modified_date 2020-04-13 _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 489.319 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EDJ _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 6BX6 _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 EDJ C4 C1 C 0 1 Y N N 52.151 -42.164 33.102 1.959 -0.491 -0.587 C4 EDJ 1 EDJ C5 C2 C 0 1 Y N N 52.854 -43.341 33.313 1.565 -1.829 -0.606 C5 EDJ 2 EDJ C6 C3 C 0 1 Y N N 54.093 -43.475 32.717 0.215 -2.120 -0.524 C6 EDJ 3 EDJ N1 N1 N 0 1 Y N N 54.572 -42.427 31.938 -0.657 -1.128 -0.431 N1 EDJ 4 EDJ N3 N2 N 0 1 Y N N 52.655 -41.180 32.346 1.031 0.453 -0.486 N3 EDJ 5 EDJ CAB C4 C 0 1 N N N 49.938 -36.976 30.403 -5.421 3.163 -1.836 CAB EDJ 6 EDJ OAR O1 O 0 1 N N N 50.567 -37.496 31.574 -5.845 2.050 -1.046 OAR EDJ 7 EDJ CBA C5 C 0 1 Y N N 51.881 -37.731 31.333 -4.871 1.287 -0.481 CBA EDJ 8 EDJ CAL C6 C 0 1 Y N N 52.439 -39.003 31.306 -3.537 1.604 -0.684 CAL EDJ 9 EDJ CBE C7 C 0 1 Y N N 52.681 -36.628 31.113 -5.213 0.192 0.304 CBE EDJ 10 EDJ OAT O2 O 0 1 N N N 52.122 -35.392 31.153 -6.524 -0.117 0.507 OAT EDJ 11 EDJ CAD C8 C 0 1 N N N 52.310 -34.691 29.925 -7.132 -1.010 -0.429 CAD EDJ 12 EDJ CBB C9 C 0 1 Y N N 54.034 -36.762 30.868 -4.217 -0.587 0.881 CBB EDJ 13 EDJ OAS O3 O 0 1 N N N 54.740 -35.623 30.660 -4.551 -1.658 1.648 OAS EDJ 14 EDJ CAC C10 C 0 1 N N N 54.770 -34.826 31.847 -3.476 -2.414 2.210 CAC EDJ 15 EDJ CAM C11 C 0 1 Y N N 54.600 -38.025 30.831 -2.884 -0.271 0.673 CAM EDJ 16 EDJ CAW C12 C 0 1 Y N N 53.802 -39.143 31.055 -2.543 0.826 -0.107 CAW EDJ 17 EDJ NAQ N3 N 0 1 N N N 54.361 -40.346 31.016 -1.195 1.144 -0.316 NAQ EDJ 18 EDJ C2 C13 C 0 1 Y N N 53.855 -41.312 31.771 -0.252 0.134 -0.415 C2 EDJ 19 EDJ BR5 BR1 BR 0 0 N N N 52.177 -44.728 34.363 2.846 -3.213 -0.742 BR5 EDJ 20 EDJ OAU O4 O 0 1 N N N 50.938 -42.061 33.704 3.271 -0.160 -0.665 OAU EDJ 21 EDJ CAZ C14 C 0 1 Y N N 49.990 -42.640 32.928 3.592 1.156 -0.744 CAZ EDJ 22 EDJ CAI C15 C 0 1 Y N N 50.188 -43.867 32.316 3.867 1.733 -1.975 CAI EDJ 23 EDJ CAG C16 C 0 1 Y N N 49.177 -44.405 31.532 4.194 3.073 -2.054 CAG EDJ 24 EDJ CAH C17 C 0 1 Y N N 47.984 -43.716 31.370 4.249 3.849 -0.908 CAH EDJ 25 EDJ CAJ C18 C 0 1 Y N N 47.796 -42.488 31.989 3.979 3.292 0.323 CAJ EDJ 26 EDJ CBC C19 C 0 1 Y N N 48.802 -41.941 32.773 3.642 1.940 0.417 CBC EDJ 27 EDJ CAV C20 C 0 1 N N N 48.593 -40.708 33.384 3.351 1.337 1.732 CAV EDJ 28 EDJ OAE O5 O 0 1 N N N 47.460 -40.241 33.467 3.058 0.160 1.810 OAE EDJ 29 EDJ NAP N4 N 0 1 N N N 49.688 -40.089 33.844 3.411 2.092 2.847 NAP EDJ 30 EDJ CAA C21 C 0 1 N N N 49.494 -38.783 34.489 3.122 1.493 4.153 CAA EDJ 31 EDJ H1 H1 H 0 1 N N N 54.677 -44.373 32.853 -0.123 -3.146 -0.537 H1 EDJ 32 EDJ H2 H2 H 0 1 N N N 48.874 -36.789 30.610 -4.836 3.845 -1.218 H2 EDJ 33 EDJ H3 H3 H 0 1 N N N 50.426 -36.034 30.113 -4.809 2.808 -2.665 H3 EDJ 34 EDJ H4 H4 H 0 1 N N N 50.030 -37.704 29.584 -6.294 3.685 -2.226 H4 EDJ 35 EDJ H5 H5 H 0 1 N N N 51.823 -39.873 31.478 -3.271 2.457 -1.291 H5 EDJ 36 EDJ H6 H6 H 0 1 N N N 51.845 -33.697 29.995 -6.601 -1.962 -0.420 H6 EDJ 37 EDJ H7 H7 H 0 1 N N N 53.386 -34.579 29.728 -8.174 -1.172 -0.152 H7 EDJ 38 EDJ H8 H8 H 0 1 N N N 51.844 -35.257 29.105 -7.085 -0.577 -1.428 H8 EDJ 39 EDJ H9 H9 H 0 1 N N N 55.346 -33.908 31.659 -2.853 -2.811 1.408 H9 EDJ 40 EDJ H10 H10 H 0 1 N N N 53.742 -34.561 32.136 -2.875 -1.770 2.852 H10 EDJ 41 EDJ H11 H11 H 0 1 N N N 55.244 -35.396 32.659 -3.880 -3.238 2.798 H11 EDJ 42 EDJ H12 H12 H 0 1 N N N 55.655 -38.142 30.629 -2.110 -0.876 1.121 H12 EDJ 43 EDJ H13 H13 H 0 1 N N N 55.150 -40.521 30.427 -0.922 2.071 -0.392 H13 EDJ 44 EDJ H14 H14 H 0 1 N N N 51.119 -44.399 32.448 3.826 1.134 -2.872 H14 EDJ 45 EDJ H15 H15 H 0 1 N N N 49.319 -45.360 31.048 4.407 3.517 -3.014 H15 EDJ 46 EDJ H16 H16 H 0 1 N N N 47.198 -44.137 30.760 4.506 4.896 -0.980 H16 EDJ 47 EDJ H17 H17 H 0 1 N N N 46.865 -41.957 31.860 4.024 3.901 1.214 H17 EDJ 48 EDJ H19 H19 H 0 1 N N N 50.466 -38.388 34.818 3.220 2.251 4.930 H19 EDJ 49 EDJ H20 H20 H 0 1 N N N 49.038 -38.084 33.772 2.106 1.099 4.155 H20 EDJ 50 EDJ H21 H21 H 0 1 N N N 48.832 -38.899 35.360 3.826 0.683 4.345 H21 EDJ 51 EDJ H18 H18 H 0 1 N N N 50.596 -40.497 33.753 3.645 3.031 2.786 H18 EDJ 52 # # 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 EDJ CAD OAT SING N N 1 EDJ CAB OAR SING N N 2 EDJ OAS CBB SING N N 3 EDJ OAS CAC SING N N 4 EDJ CAM CBB DOUB Y N 5 EDJ CAM CAW SING Y N 6 EDJ CBB CBE SING Y N 7 EDJ NAQ CAW SING N N 8 EDJ NAQ C2 SING N N 9 EDJ CAW CAL DOUB Y N 10 EDJ CBE OAT SING N N 11 EDJ CBE CBA DOUB Y N 12 EDJ CAL CBA SING Y N 13 EDJ CBA OAR SING N N 14 EDJ CAH CAG DOUB Y N 15 EDJ CAH CAJ SING Y N 16 EDJ CAG CAI SING Y N 17 EDJ C2 N1 DOUB Y N 18 EDJ C2 N3 SING Y N 19 EDJ N1 C6 SING Y N 20 EDJ CAJ CBC DOUB Y N 21 EDJ CAI CAZ DOUB Y N 22 EDJ N3 C4 DOUB Y N 23 EDJ C6 C5 DOUB Y N 24 EDJ CBC CAZ SING Y N 25 EDJ CBC CAV SING N N 26 EDJ CAZ OAU SING N N 27 EDJ C4 C5 SING Y N 28 EDJ C4 OAU SING N N 29 EDJ C5 BR5 SING N N 30 EDJ CAV OAE DOUB N N 31 EDJ CAV NAP SING N N 32 EDJ NAP CAA SING N N 33 EDJ C6 H1 SING N N 34 EDJ CAB H2 SING N N 35 EDJ CAB H3 SING N N 36 EDJ CAB H4 SING N N 37 EDJ CAL H5 SING N N 38 EDJ CAD H6 SING N N 39 EDJ CAD H7 SING N N 40 EDJ CAD H8 SING N N 41 EDJ CAC H9 SING N N 42 EDJ CAC H10 SING N N 43 EDJ CAC H11 SING N N 44 EDJ CAM H12 SING N N 45 EDJ NAQ H13 SING N N 46 EDJ CAI H14 SING N N 47 EDJ CAG H15 SING N N 48 EDJ CAH H16 SING N N 49 EDJ CAJ H17 SING N N 50 EDJ CAA H19 SING N N 51 EDJ CAA H20 SING N N 52 EDJ CAA H21 SING N N 53 EDJ NAP H18 SING N N 54 # # 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 EDJ SMILES ACDLabs 12.01 "c1(c(Br)cnc(n1)Nc2cc(OC)c(OC)c(OC)c2)Oc3ccccc3/C(O)=N/C" EDJ InChI InChI 1.03 "InChI=1S/C21H21BrN4O5/c1-23-19(27)13-7-5-6-8-15(13)31-20-14(22)11-24-21(26-20)25-12-9-16(28-2)18(30-4)17(10-12)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)" EDJ InChIKey InChI 1.03 NEXGBSJERNQRSV-UHFFFAOYSA-N EDJ SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1ccccc1Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br" EDJ SMILES CACTVS 3.385 "CNC(=O)c1ccccc1Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br" EDJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1ccccc1Oc2c(cnc(n2)Nc3cc(c(c(c3)OC)OC)OC)Br" EDJ SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1ccccc1Oc2c(cnc(n2)Nc3cc(c(c(c3)OC)OC)OC)Br" # # 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 EDJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid" EDJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[5-bromanyl-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl]oxy-~{N}-methyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EDJ "Create component" 2018-01-02 RCSB EDJ "Initial release" 2018-05-09 RCSB EDJ "Modify linking type" 2020-04-13 PDBE ##