data_1IJ
# 
_chem_comp.id                                    1IJ 
_chem_comp.name                                  "N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 F3 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-22 
_chem_comp.pdbx_modified_date                    2022-06-24 
_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                        418.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1IJ 
_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        5SAV 
_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 
1IJ C13 C1  C 0 1 Y N N -16.793 -7.520  8.692  4.824  1.459  0.543  C13 1IJ 1  
1IJ C18 C2  C 0 1 Y N N -16.990 -10.608 8.328  6.147  -0.659 -0.516 C18 1IJ 2  
1IJ C19 C3  C 0 1 Y N N -14.780 -10.178 7.519  7.075  -1.150 1.630  C19 1IJ 3  
1IJ C21 C4  C 0 1 Y N N -16.823 -6.523  9.663  3.627  0.882  0.141  C21 1IJ 4  
1IJ C22 C5  C 0 1 Y N N -17.644 -5.431  9.495  2.759  1.589  -0.668 C22 1IJ 5  
1IJ C23 C6  C 0 1 N N N -18.622 -4.600  11.662 0.368  1.291  -0.083 C23 1IJ 6  
1IJ C24 C7  C 0 1 Y N N -18.241 -1.905  15.022 -3.339 -0.516 -1.366 C24 1IJ 7  
1IJ C25 C8  C 0 1 Y N N -18.091 -1.003  16.067 -4.530 -1.087 -1.763 C25 1IJ 8  
1IJ C26 C9  C 0 1 Y N N -18.387 -6.363  7.360  4.274  3.446  -0.681 C26 1IJ 9  
1IJ C27 C10 C 0 1 Y N N -17.011 -1.099  16.934 -5.670 -0.923 -0.996 C27 1IJ 10 
1IJ C28 C11 C 0 1 Y N N -17.556 -7.474  7.518  5.145  2.744  0.129  C28 1IJ 11 
1IJ C1  C12 C 0 1 N N N -14.065 -3.207  17.557 -7.939 -0.642 0.444  C1  1IJ 12 
1IJ C2  C13 C 0 1 Y N N -15.879 -12.140 7.002  7.503  -2.490 -0.192 C2  1IJ 13 
1IJ C3  C14 C 0 1 N N N -17.468 -3.909  13.722 -2.004 0.839  0.243  C3  1IJ 14 
1IJ N4  N1  N 0 1 Y N N -14.738 -11.363 6.883  7.657  -2.210 1.093  N4  1IJ 15 
1IJ N5  N2  N 0 1 Y N N -17.018 -11.787 7.712  6.763  -1.732 -0.986 N5  1IJ 16 
1IJ C6  C15 C 0 1 Y N N -17.310 -2.913  14.829 -3.280 0.226  -0.185 C6  1IJ 17 
1IJ O7  O1  O 0 1 N N N -14.988 -2.242  17.585 -6.744 -0.029 0.929  O7  1IJ 18 
1IJ C8  C16 C 0 1 Y N N -16.207 -3.049  15.700 -4.428 0.386  0.590  C8  1IJ 19 
1IJ C9  C17 C 0 1 Y N N -15.895 -9.752  8.231  6.290  -0.330 0.827  C9  1IJ 20 
1IJ O10 O2  O 0 1 N N N -16.777 -4.939  13.684 -1.956 1.485  1.272  O10 1IJ 21 
1IJ O11 O3  O 0 1 N N N -15.945 -8.561  8.940  5.677  0.768  1.344  O11 1IJ 22 
1IJ C12 C18 C 0 1 Y N N -16.091 -2.097  16.752 -5.622 -0.182 0.177  C12 1IJ 23 
1IJ N14 N3  N 0 1 N N N -18.441 -3.657  12.756 -0.896 0.683  -0.507 N14 1IJ 24 
1IJ F15 F1  F 0 1 N N N -13.340 -3.359  16.470 -7.745 -2.023 0.337  F15 1IJ 25 
1IJ F16 F2  F 0 1 N N N -13.269 -2.994  18.588 -8.989 -0.386 1.333  F16 1IJ 26 
1IJ F17 F3  F 0 1 N N N -14.662 -4.364  17.801 -8.255 -0.116 -0.814 F17 1IJ 27 
1IJ N20 N4  N 0 1 N N N -15.884 -13.322 6.402  8.129  -3.610 -0.719 N20 1IJ 28 
1IJ C29 C19 C 0 1 N N N -17.636 -4.341  10.551 1.459  0.963  -1.105 C29 1IJ 29 
1IJ C30 C20 C 0 1 Y N N -18.426 -5.340  8.328  3.081  2.869  -1.079 C30 1IJ 30 
1IJ H33 H1  H 0 1 N N N -17.841 -10.306 8.920  5.545  -0.044 -1.169 H33 1IJ 31 
1IJ H34 H2  H 0 1 N N N -13.915 -9.534  7.475  7.208  -0.925 2.678  H34 1IJ 32 
1IJ H37 H3  H 0 1 N N N -16.205 -6.606  10.545 3.375  -0.118 0.462  H37 1IJ 33 
1IJ H39 H4  H 0 1 N N N -18.475 -5.622  12.041 0.246  2.372  -0.016 H39 1IJ 34 
1IJ H38 H5  H 0 1 N N N -19.643 -4.499  11.266 0.652  0.895  0.892  H38 1IJ 35 
1IJ H40 H6  H 0 1 N N N -19.087 -1.821  14.356 -2.451 -0.647 -1.967 H40 1IJ 36 
1IJ H41 H7  H 0 1 N N N -18.821 -0.220  16.207 -4.574 -1.664 -2.675 H41 1IJ 37 
1IJ H42 H8  H 0 1 N N N -19.010 -6.287  6.481  4.523  4.446  -1.002 H42 1IJ 38 
1IJ H43 H9  H 0 1 N N N -16.897 -0.394  17.744 -6.600 -1.372 -1.311 H43 1IJ 39 
1IJ H44 H10 H 0 1 N N N -17.504 -8.256  6.775  6.076  3.195  0.440  H44 1IJ 40 
1IJ H31 H11 H 0 1 N N N -15.483 -3.841  15.574 -4.389 0.959  1.505  H31 1IJ 41 
1IJ H32 H12 H 0 1 N N N -19.009 -2.836  12.814 -0.935 0.167  -1.328 H32 1IJ 42 
1IJ H35 H13 H 0 1 N N N -15.011 -13.463 5.936  8.671  -4.176 -0.148 H35 1IJ 43 
1IJ H36 H14 H 0 1 N N N -16.018 -14.041 7.084  8.024  -3.826 -1.659 H36 1IJ 44 
1IJ H46 H15 H 0 1 N N N -16.627 -4.278  10.984 1.175  1.359  -2.080 H46 1IJ 45 
1IJ H45 H16 H 0 1 N N N -17.890 -3.384  10.071 1.581  -0.118 -1.172 H45 1IJ 46 
1IJ H47 H17 H 0 1 N N N -19.060 -4.480  8.174  2.401  3.419  -1.712 H47 1IJ 47 
# 
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 
1IJ C1  O7  SING N N 1  
1IJ C1  F15 SING N N 2  
1IJ C1  F16 SING N N 3  
1IJ C1  F17 SING N N 4  
1IJ C2  N4  DOUB Y N 5  
1IJ C2  N20 SING N N 6  
1IJ C2  N5  SING Y N 7  
1IJ C3  C6  SING N N 8  
1IJ C3  O10 DOUB N N 9  
1IJ C3  N14 SING N N 10 
1IJ N4  C19 SING Y N 11 
1IJ N5  C18 DOUB Y N 12 
1IJ C6  C8  DOUB Y N 13 
1IJ C6  C24 SING Y N 14 
1IJ O7  C12 SING N N 15 
1IJ C8  C12 SING Y N 16 
1IJ C9  O11 SING N N 17 
1IJ C9  C18 SING Y N 18 
1IJ C9  C19 DOUB Y N 19 
1IJ O11 C13 SING N N 20 
1IJ C12 C27 DOUB Y N 21 
1IJ C13 C21 DOUB Y N 22 
1IJ C13 C28 SING Y N 23 
1IJ N14 C23 SING N N 24 
1IJ C21 C22 SING Y N 25 
1IJ C22 C29 SING N N 26 
1IJ C22 C30 DOUB Y N 27 
1IJ C23 C29 SING N N 28 
1IJ C24 C25 DOUB Y N 29 
1IJ C25 C27 SING Y N 30 
1IJ C26 C30 SING Y N 31 
1IJ C26 C28 DOUB Y N 32 
1IJ C18 H33 SING N N 33 
1IJ C19 H34 SING N N 34 
1IJ C21 H37 SING N N 35 
1IJ C23 H39 SING N N 36 
1IJ C23 H38 SING N N 37 
1IJ C24 H40 SING N N 38 
1IJ C25 H41 SING N N 39 
1IJ C26 H42 SING N N 40 
1IJ C27 H43 SING N N 41 
1IJ C28 H44 SING N N 42 
1IJ C8  H31 SING N N 43 
1IJ N14 H32 SING N N 44 
1IJ N20 H35 SING N N 45 
1IJ N20 H36 SING N N 46 
1IJ C29 H46 SING N N 47 
1IJ C29 H45 SING N N 48 
1IJ C30 H47 SING N N 49 
# 
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 
1IJ SMILES           ACDLabs              12.01 "Nc1ncc(Oc2cc(CCNC(=O)c3cccc(OC(F)(F)F)c3)ccc2)cn1"                                                                                                        
1IJ InChI            InChI                1.03  "InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-2-4-14(10-16)18(28)25-8-7-13-3-1-5-15(9-13)29-17-11-26-19(24)27-12-17/h1-6,9-12H,7-8H2,(H,25,28)(H2,24,26,27)" 
1IJ InChIKey         InChI                1.03  JABJAPNNNDHTEK-UHFFFAOYSA-N                                                                                                                                
1IJ SMILES_CANONICAL CACTVS               3.385 "Nc1ncc(Oc2cccc(CCNC(=O)c3cccc(OC(F)(F)F)c3)c2)cn1"                                                                                                        
1IJ SMILES           CACTVS               3.385 "Nc1ncc(Oc2cccc(CCNC(=O)c3cccc(OC(F)(F)F)c3)c2)cn1"                                                                                                        
1IJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Oc2cnc(nc2)N)CCNC(=O)c3cccc(c3)OC(F)(F)F"                                                                                                      
1IJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Oc2cnc(nc2)N)CCNC(=O)c3cccc(c3)OC(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 
1IJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide"     
1IJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[3-(2-azanylpyrimidin-5-yl)oxyphenyl]ethyl]-3-(trifluoromethyloxy)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 
1IJ "Create component" 2021-06-22 RCSB 
1IJ "Initial release"  2022-06-29 RCSB 
# 
