data_A1IJ3
# 
_chem_comp.id                                    A1IJ3 
_chem_comp.name                                  "3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)-1-[4-(2-oxidanylideneimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H19 F3 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-03 
_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                        488.416 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJ3 
_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        9GC9 
_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 
A1IJ3 C4  C1  C 0 1 Y N N N N N -22.981 -25.266 -2.979 -4.031 0.891  0.568  C4  A1IJ3 1  
A1IJ3 C5  C2  C 0 1 Y N N N N N -23.093 -24.456 -4.119 -4.630 1.642  -0.426 C5  A1IJ3 2  
A1IJ3 C6  C3  C 0 1 Y N N N N N -24.357 -24.151 -4.630 -4.173 1.555  -1.728 C6  A1IJ3 3  
A1IJ3 C7  C4  C 0 1 N N N N N N -21.866 -23.870 -4.776 -5.780 2.556  -0.092 C7  A1IJ3 4  
A1IJ3 C15 C5  C 0 1 N N N N N N -26.501 -26.771 1.497  -0.097 -3.414 -0.179 C15 A1IJ3 5  
A1IJ3 C20 C6  C 0 1 Y N N N N N -25.584 -21.410 3.106  4.652  -0.533 0.785  C20 A1IJ3 6  
A1IJ3 C21 C7  C 0 1 Y N N N N N -24.579 -21.361 4.080  4.725  0.676  0.105  C21 A1IJ3 7  
A1IJ3 C22 C8  C 0 1 Y N N N N N -23.772 -22.490 4.286  3.600  1.182  -0.534 C22 A1IJ3 8  
A1IJ3 C26 C9  C 0 1 N N N N N N -24.295 -18.055 5.425  8.195  2.059  0.281  C26 A1IJ3 9  
A1IJ3 C28 C10 C 0 1 N N N N N N -24.146 -20.218 6.138  6.096  2.609  -0.455 C28 A1IJ3 10 
A1IJ3 O29 O1  O 0 1 N N N N N N -24.002 -21.178 6.931  5.187  3.244  -0.955 O29 A1IJ3 11 
A1IJ3 N27 N1  N 0 1 N N N N N N -23.773 -18.974 6.447  7.351  3.070  -0.373 N27 A1IJ3 12 
A1IJ3 C25 C11 C 0 1 N N N N N N -24.976 -18.981 4.433  7.221  0.902  0.581  C25 A1IJ3 13 
A1IJ3 N24 N2  N 0 1 N N N N N N -24.394 -20.257 4.806  5.932  1.384  0.063  N24 A1IJ3 14 
A1IJ3 C19 C12 C 0 1 Y N N N N N -25.785 -22.568 2.352  3.462  -1.231 0.826  C19 A1IJ3 15 
A1IJ3 C23 C13 C 0 1 Y N N N N N -23.969 -23.632 3.529  2.410  0.484  -0.492 C23 A1IJ3 16 
A1IJ3 C18 C14 C 0 1 Y N N N N N -24.962 -23.656 2.563  2.336  -0.722 0.192  C18 A1IJ3 17 
A1IJ3 N17 N3  N 0 1 N N N N N N -25.185 -24.779 1.797  1.128  -1.432 0.234  N17 A1IJ3 18 
A1IJ3 C30 C15 C 0 1 N N N N N N -24.449 -25.075 0.655  0.033  -0.834 0.730  C30 A1IJ3 19 
A1IJ3 O31 O2  O 0 1 N N N N N N -23.536 -24.359 0.252  0.119  0.310  1.131  O31 A1IJ3 20 
A1IJ3 C16 C16 C 0 1 N N N N N N -26.194 -25.625 2.216  1.094  -2.713 -0.219 C16 A1IJ3 21 
A1IJ3 C32 C17 C 0 1 N N N N N N -27.610 -27.699 2.049  -0.176 -4.800 -0.658 C32 A1IJ3 22 
A1IJ3 O33 O3  O 0 1 N N N N N N -27.516 -28.887 1.682  0.817  -5.348 -1.098 O33 A1IJ3 23 
A1IJ3 O34 O4  O 0 1 N N N N N N -28.358 -27.291 2.980  -1.347 -5.465 -0.610 O34 A1IJ3 24 
A1IJ3 C14 C18 C 0 1 N N N N N N -25.763 -27.077 0.346  -1.284 -2.732 0.364  C14 A1IJ3 25 
A1IJ3 O35 O5  O 0 1 N N N N N N -25.942 -28.053 -0.397 -2.357 -3.303 0.422  O35 A1IJ3 26 
A1IJ3 N13 N4  N 0 1 N N N N N N -24.771 -26.219 -0.045 -1.155 -1.460 0.796  N13 A1IJ3 27 
A1IJ3 C12 C19 C 0 1 N N N N N N -24.070 -26.673 -1.221 -2.316 -0.757 1.347  C12 A1IJ3 28 
A1IJ3 C3  C20 C 0 1 Y N N N N N -24.142 -25.755 -2.394 -2.973 0.057  0.262  C3  A1IJ3 29 
A1IJ3 C2  C21 C 0 1 Y N N N N N -25.399 -25.452 -2.896 -2.516 -0.031 -1.040 C2  A1IJ3 30 
A1IJ3 C1  C22 C 0 1 Y N N N N N -25.510 -24.647 -4.028 -3.117 0.716  -2.035 C1  A1IJ3 31 
A1IJ3 F10 F1  F 0 1 N N N N N N -22.252 -23.153 -5.786 -6.214 3.204  -1.253 F10 A1IJ3 32 
A1IJ3 F8  F2  F 0 1 N N N N N N -21.045 -24.802 -5.244 -6.832 1.804  0.444  F8  A1IJ3 33 
A1IJ3 F9  F3  F 0 1 N N N N N N -21.287 -23.087 -3.857 -5.363 3.507  0.845  F9  A1IJ3 34 
A1IJ3 C11 C23 C 0 1 N N N N N N -21.645 -25.666 -2.372 -4.530 0.986  1.987  C11 A1IJ3 35 
A1IJ3 H6  H1  H 0 1 N N N N N N -24.441 -23.522 -5.504 -4.640 2.141  -2.505 H6  A1IJ3 36 
A1IJ3 H20 H2  H 0 1 N N N N N N -26.209 -20.545 2.937  5.528  -0.929 1.277  H20 A1IJ3 37 
A1IJ3 H22 H3  H 0 1 N N N N N N -22.996 -22.468 5.037  3.656  2.122  -1.062 H22 A1IJ3 38 
A1IJ3 H26 H4  H 0 1 N N N N N N -25.016 -17.348 5.862  8.987  1.728  -0.391 H26 A1IJ3 39 
A1IJ3 H6O H5  H 0 1 N N N N N N -23.479 -17.496 4.945  8.616  2.453  1.206  H6O A1IJ3 40 
A1IJ3 H27 H6  H 0 1 N N N N N N -23.228 -18.710 7.243  7.655  3.933  -0.695 H27 A1IJ3 41 
A1IJ3 H25 H7  H 0 1 N N N N N N -26.068 -18.981 4.564  7.530  -0.002 0.057  H25 A1IJ3 42 
A1IJ3 H6N H8  H 0 1 N N N N N N -24.731 -18.713 3.395  7.161  0.721  1.654  H6N A1IJ3 43 
A1IJ3 H19 H9  H 0 1 N N N N N N -26.573 -22.612 1.615  3.407  -2.173 1.352  H19 A1IJ3 44 
A1IJ3 H23 H10 H 0 1 N N N N N N -23.350 -24.502 3.691  1.535  0.877  -0.989 H23 A1IJ3 45 
A1IJ3 H16 H11 H 0 1 N N N N N N -26.749 -25.392 3.112  1.988  -3.179 -0.605 H16 A1IJ3 46 
A1IJ3 H1  H12 H 0 1 N N N N N N -28.832 -28.026 3.351  -1.350 -6.375 -0.936 H1  A1IJ3 47 
A1IJ3 H6M H13 H 0 1 N N N N N N -23.011 -26.805 -0.956 -3.029 -1.484 1.737  H6M A1IJ3 48 
A1IJ3 H6L H14 H 0 1 N N N N N N -24.497 -27.642 -1.520 -1.994 -0.097 2.152  H6L A1IJ3 49 
A1IJ3 H2  H15 H 0 1 N N N N N N -26.285 -25.837 -2.413 -1.688 -0.683 -1.279 H2  A1IJ3 50 
A1IJ3 H14 H16 H 0 1 N N N N N N -26.482 -24.410 -4.435 -2.760 0.648  -3.052 H14 A1IJ3 51 
A1IJ3 H11 H17 H 0 1 N N N N N N -21.294 -26.598 -2.839 -5.372 0.308  2.122  H11 A1IJ3 52 
A1IJ3 H12 H18 H 0 1 N N N N N N -20.909 -24.868 -2.548 -3.728 0.711  2.673  H12 A1IJ3 53 
A1IJ3 H13 H19 H 0 1 N N N N N N -21.766 -25.821 -1.290 -4.849 2.007  2.192  H13 A1IJ3 54 
# 
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 
A1IJ3 C28 O29 DOUB N N 1  
A1IJ3 C28 N27 SING N N 2  
A1IJ3 C28 N24 SING N N 3  
A1IJ3 C26 N27 SING N N 4  
A1IJ3 C26 C25 SING N N 5  
A1IJ3 N24 C25 SING N N 6  
A1IJ3 N24 C21 SING N N 7  
A1IJ3 C21 C20 DOUB Y N 8  
A1IJ3 C21 C22 SING Y N 9  
A1IJ3 C20 C19 SING Y N 10 
A1IJ3 C18 C19 DOUB Y N 11 
A1IJ3 C22 C23 DOUB Y N 12 
A1IJ3 C18 C23 SING Y N 13 
A1IJ3 C18 N17 SING N N 14 
A1IJ3 N17 C30 SING N N 15 
A1IJ3 N17 C16 SING N N 16 
A1IJ3 C30 O31 DOUB N N 17 
A1IJ3 C30 N13 SING N N 18 
A1IJ3 C15 C16 DOUB N N 19 
A1IJ3 C15 C32 SING N N 20 
A1IJ3 C15 C14 SING N N 21 
A1IJ3 C32 O33 DOUB N N 22 
A1IJ3 C32 O34 SING N N 23 
A1IJ3 C14 O35 DOUB N N 24 
A1IJ3 C14 N13 SING N N 25 
A1IJ3 N13 C12 SING N N 26 
A1IJ3 C3  C12 SING N N 27 
A1IJ3 C3  C2  SING Y N 28 
A1IJ3 C3  C4  DOUB Y N 29 
A1IJ3 C2  C1  DOUB Y N 30 
A1IJ3 C1  C6  SING Y N 31 
A1IJ3 C5  C6  DOUB Y N 32 
A1IJ3 C5  C7  SING N N 33 
A1IJ3 C5  C4  SING Y N 34 
A1IJ3 C7  F10 SING N N 35 
A1IJ3 C7  F8  SING N N 36 
A1IJ3 C7  F9  SING N N 37 
A1IJ3 C4  C11 SING N N 38 
A1IJ3 C6  H6  SING N N 39 
A1IJ3 C20 H20 SING N N 40 
A1IJ3 C22 H22 SING N N 41 
A1IJ3 C26 H26 SING N N 42 
A1IJ3 C26 H6O SING N N 43 
A1IJ3 N27 H27 SING N N 44 
A1IJ3 C25 H25 SING N N 45 
A1IJ3 C25 H6N SING N N 46 
A1IJ3 C19 H19 SING N N 47 
A1IJ3 C23 H23 SING N N 48 
A1IJ3 C16 H16 SING N N 49 
A1IJ3 O34 H1  SING N N 50 
A1IJ3 C12 H6M SING N N 51 
A1IJ3 C12 H6L SING N N 52 
A1IJ3 C2  H2  SING N N 53 
A1IJ3 C1  H14 SING N N 54 
A1IJ3 C11 H11 SING N N 55 
A1IJ3 C11 H12 SING N N 56 
A1IJ3 C11 H13 SING N N 57 
# 
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 
A1IJ3 InChI            InChI                1.06  "InChI=1S/C23H19F3N4O5/c1-13-14(3-2-4-18(13)23(24,25)26)11-30-19(31)17(20(32)33)12-29(22(30)35)16-7-5-15(6-8-16)28-10-9-27-21(28)34/h2-8,12H,9-11H2,1H3,(H,27,34)(H,32,33)" 
A1IJ3 InChIKey         InChI                1.06  MUZPDPKTCZSNCS-UHFFFAOYSA-N                                                                                                                                                 
A1IJ3 SMILES_CANONICAL CACTVS               3.385 "Cc1c(CN2C(=O)N(C=C(C(O)=O)C2=O)c3ccc(cc3)N4CCNC4=O)cccc1C(F)(F)F"                                                                                                          
A1IJ3 SMILES           CACTVS               3.385 "Cc1c(CN2C(=O)N(C=C(C(O)=O)C2=O)c3ccc(cc3)N4CCNC4=O)cccc1C(F)(F)F"                                                                                                          
A1IJ3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)N4CCNC4=O)C(=O)O"                                                                                                          
A1IJ3 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc(cc3)N4CCNC4=O)C(=O)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IJ3 
_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        "3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-bis(oxidanylidene)-1-[4-(2-oxidanylideneimidazolidin-1-yl)phenyl]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 
A1IJ3 "Create component" 2024-08-03 PDBE 
A1IJ3 "Initial release"  2024-11-27 RCSB 
# 
