data_A1IJO
# 
_chem_comp.id                                    A1IJO 
_chem_comp.name                                  "1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H17 F3 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-01 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        434.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJO 
_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        9GC1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IJO C4  C1  C 0 1 Y N N N N N -22.883 25.269 -8.749  3.366  0.385  -0.560 C4  A1IJO 1  
A1IJO C5  C2  C 0 1 Y N N N N N -24.012 25.701 -9.414  2.112  -0.123 -0.277 C5  A1IJO 2  
A1IJO C6  C3  C 0 1 Y N N N N N -25.305 25.375 -8.943  1.654  -0.146 1.027  C6  A1IJO 3  
A1IJO C7  C4  C 0 1 N N N N N N -23.954 26.532 -10.655 1.244  -0.652 -1.389 C7  A1IJO 4  
A1IJO C10 C5  C 0 1 N N N N N N -26.518 26.448 -13.359 -1.505 -2.764 0.124  C10 A1IJO 5  
A1IJO N12 N1  N 0 1 N N N N N N -25.147 24.521 -13.653 -2.259 -0.554 -0.259 N12 A1IJO 6  
A1IJO C13 C6  C 0 1 Y N N N N N -24.934 23.346 -14.357 -3.276 0.409  -0.196 C13 A1IJO 7  
A1IJO C15 C7  C 0 1 Y N N N N N -23.709 21.911 -15.841 -5.394 1.243  -0.951 C15 A1IJO 8  
A1IJO C17 C8  C 0 1 Y N N N N N -25.778 21.134 -14.806 -4.173 2.421  0.752  C17 A1IJO 9  
A1IJO C20 C9  C 0 1 N N N N N N -23.169 19.464 -16.583 -6.093 4.315  0.920  C20 A1IJO 10 
A1IJO C21 C10 C 0 1 N N N N N N -24.404 24.873 -12.521 -1.061 -0.211 -0.758 C21 A1IJO 11 
A1IJO C28 C11 C 0 1 N N N N N N -21.817 24.009 -6.892  5.524  1.435  0.150  C28 A1IJO 12 
A1IJO C27 C12 C 0 1 N N N N N N -21.468 25.573 -9.242  3.865  0.410  -1.982 C27 A1IJO 13 
A1IJO C3  C13 C 0 1 Y N N N N N -23.060 24.507 -7.585  4.160  0.875  0.460  C3  A1IJO 14 
A1IJO F31 F1  F 0 1 N N N N N N -21.216 23.303 -7.863  6.132  1.866  1.334  F31 A1IJO 15 
A1IJO F29 F2  F 0 1 N N N N N N -22.155 23.259 -5.837  6.312  0.442  -0.444 F29 A1IJO 16 
A1IJO F30 F3  F 0 1 N N N N N N -20.988 25.005 -6.492  5.397  2.516  -0.729 F30 A1IJO 17 
A1IJO C2  C14 C 0 1 Y N N N N N -24.339 24.196 -7.114  3.702  0.853  1.764  C2  A1IJO 18 
A1IJO C1  C15 C 0 1 Y N N N N N -25.488 24.635 -7.782  2.451  0.339  2.048  C1  A1IJO 19 
A1IJO N8  N2  N 0 1 N N N N N N -24.725 26.035 -11.814 -0.044 -1.084 -0.841 N8  A1IJO 20 
A1IJO O22 O1  O 0 1 N N N N N N -23.490 24.205 -12.103 -0.890 0.929  -1.143 O22 A1IJO 21 
A1IJO C9  C16 C 0 1 N N N N N N -25.787 26.822 -12.245 -0.200 -2.358 -0.422 C9  A1IJO 22 
A1IJO O26 O2  O 0 1 N N N N N N -26.009 27.852 -11.593 0.718  -3.154 -0.495 O26 A1IJO 23 
A1IJO C23 C17 C 0 1 N N N N N N -27.668 27.322 -13.944 -1.734 -4.136 0.595  C23 A1IJO 24 
A1IJO O24 O3  O 0 1 N N N N N N -28.317 26.780 -14.872 -2.817 -4.451 1.048  O24 A1IJO 25 
A1IJO O25 O4  O 0 1 N N N N N N -27.741 28.561 -13.597 -0.742 -5.047 0.526  O25 A1IJO 26 
A1IJO C11 C18 C 0 1 N N N N N N -26.199 25.300 -14.054 -2.508 -1.814 0.186  C11 A1IJO 27 
A1IJO C14 C19 C 0 1 Y N N N N N -23.825 23.135 -15.184 -4.392 0.295  -1.014 C14 A1IJO 28 
A1IJO C16 C20 C 0 1 Y N N N N N -24.680 20.914 -15.640 -5.285 2.310  -0.070 C16 A1IJO 29 
A1IJO O19 O5  O 0 1 N N N N N N -24.568 19.705 -16.252 -6.271 3.244  -0.009 O19 A1IJO 30 
A1IJO C18 C21 C 0 1 Y N N N N N -25.893 22.358 -14.166 -3.171 1.473  0.690  C18 A1IJO 31 
A1IJO H1  H1  H 0 1 N N N N N N -26.169 25.709 -9.498  0.674  -0.543 1.249  H1  A1IJO 32 
A1IJO H2  H2  H 0 1 N N N N N N -24.333 27.534 -10.405 1.079  0.134  -2.126 H2  A1IJO 33 
A1IJO H3  H3  H 0 1 N N N N N N -22.900 26.605 -10.960 1.739  -1.498 -1.865 H3  A1IJO 34 
A1IJO H4  H4  H 0 1 N N N N N N -22.875 21.729 -16.503 -6.262 1.155  -1.587 H4  A1IJO 35 
A1IJO H5  H5  H 0 1 N N N N N N -26.523 20.365 -14.662 -4.091 3.249  1.441  H5  A1IJO 36 
A1IJO H6  H6  H 0 1 N N N N N N -23.072 18.487 -17.079 -6.950 4.987  0.868  H6  A1IJO 37 
A1IJO H7  H7  H 0 1 N N N N N N -22.811 20.255 -17.258 -6.010 3.911  1.929  H7  A1IJO 38 
A1IJO H8  H8  H 0 1 N N N N N N -22.568 19.469 -15.662 -5.185 4.864  0.672  H8  A1IJO 39 
A1IJO H9  H9  H 0 1 N N N N N N -21.138 24.776 -9.924  4.463  -0.481 -2.173 H9  A1IJO 40 
A1IJO H10 H10 H 0 1 N N N N N N -21.464 26.536 -9.774  3.016  0.430  -2.665 H10 A1IJO 41 
A1IJO H11 H11 H 0 1 N N N N N N -20.784 25.627 -8.382  4.478  1.298  -2.136 H11 A1IJO 42 
A1IJO H12 H12 H 0 1 N N N N N N -24.443 23.605 -6.216  4.322  1.236  2.561  H12 A1IJO 43 
A1IJO H13 H13 H 0 1 N N N N N N -26.476 24.408 -7.410  2.093  0.322  3.067  H13 A1IJO 44 
A1IJO H14 H14 H 0 1 N N N N N N -28.366 29.010 -14.154 -0.940 -5.937 0.848  H14 A1IJO 45 
A1IJO H15 H15 H 0 1 N N N N N N -26.781 25.015 -14.918 -3.479 -2.070 0.584  H15 A1IJO 46 
A1IJO H16 H16 H 0 1 N N N N N N -23.076 23.903 -15.310 -4.477 -0.535 -1.700 H16 A1IJO 47 
A1IJO H17 H17 H 0 1 N N N N N N -26.734 22.545 -13.514 -2.306 1.559  1.330  H17 A1IJO 48 
# 
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 
A1IJO C4  C27 SING N N 1  
A1IJO C4  C3  DOUB Y N 2  
A1IJO C4  C5  SING Y N 3  
A1IJO C3  C28 SING N N 4  
A1IJO C3  C2  SING Y N 5  
A1IJO C28 F31 SING N N 6  
A1IJO C28 F29 SING N N 7  
A1IJO C28 F30 SING N N 8  
A1IJO C2  C1  DOUB Y N 9  
A1IJO C1  C6  SING Y N 10 
A1IJO C5  C6  DOUB Y N 11 
A1IJO C5  C7  SING N N 12 
A1IJO N8  C7  SING N N 13 
A1IJO N8  C21 SING N N 14 
A1IJO N8  C9  SING N N 15 
A1IJO C21 O22 DOUB N N 16 
A1IJO C21 N12 SING N N 17 
A1IJO C9  O26 DOUB N N 18 
A1IJO C9  C10 SING N N 19 
A1IJO C10 C23 SING N N 20 
A1IJO C10 C11 DOUB N N 21 
A1IJO C23 O24 DOUB N N 22 
A1IJO C23 O25 SING N N 23 
A1IJO N12 C11 SING N N 24 
A1IJO N12 C13 SING N N 25 
A1IJO C13 C14 DOUB Y N 26 
A1IJO C13 C18 SING Y N 27 
A1IJO C14 C15 SING Y N 28 
A1IJO C16 C15 DOUB Y N 29 
A1IJO C16 O19 SING N N 30 
A1IJO C16 C17 SING Y N 31 
A1IJO O19 C20 SING N N 32 
A1IJO C17 C18 DOUB Y N 33 
A1IJO C6  H1  SING N N 34 
A1IJO C7  H2  SING N N 35 
A1IJO C7  H3  SING N N 36 
A1IJO C15 H4  SING N N 37 
A1IJO C17 H5  SING N N 38 
A1IJO C20 H6  SING N N 39 
A1IJO C20 H7  SING N N 40 
A1IJO C20 H8  SING N N 41 
A1IJO C27 H9  SING N N 42 
A1IJO C27 H10 SING N N 43 
A1IJO C27 H11 SING N N 44 
A1IJO C2  H12 SING N N 45 
A1IJO C1  H13 SING N N 46 
A1IJO O25 H14 SING N N 47 
A1IJO C11 H15 SING N N 48 
A1IJO C14 H16 SING N N 49 
A1IJO C18 H17 SING N N 50 
# 
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 
A1IJO InChI            InChI                1.06  "InChI=1S/C21H17F3N2O5/c1-12-13(4-3-5-17(12)21(22,23)24)10-26-18(27)16(19(28)29)11-25(20(26)30)14-6-8-15(31-2)9-7-14/h3-9,11H,10H2,1-2H3,(H,28,29)" 
A1IJO InChIKey         InChI                1.06  WMYXGENPWOLFCF-UHFFFAOYSA-N                                                                                                                         
A1IJO SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)N2C=C(C(O)=O)C(=O)N(Cc3cccc(c3C)C(F)(F)F)C2=O"                                                                                         
A1IJO SMILES           CACTVS               3.385 "COc1ccc(cc1)N2C=C(C(O)=O)C(=O)N(Cc3cccc(c3C)C(F)(F)F)C2=O"                                                                                         
A1IJO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)OC)C(=O)O"                                                                                         
A1IJO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)OC)C(=O)O"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IJO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-(4-methoxyphenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)pyrimidine-5-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IJO "Create component" 2024-08-01 PDBE 
A1IJO "Initial release"  2024-11-27 RCSB 
# 
