data_A1IJ2
# 
_chem_comp.id                                    A1IJ2 
_chem_comp.name                                  "1-(3-methyl-2-oxidanylidene-1,3-benzoxazol-6-yl)-2,4-bis(oxidanylidene)-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H16 F3 N3 O6" 
_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                        487.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJ2 
_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        9GCD 
_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 
A1IJ2 N3  N1  N 0 1 N N N N N N -25.136 -24.755 1.630  1.604  -0.440 -0.150 N3  A1IJ2 1  
A1IJ2 C4  C1  C 0 1 N N N N N N -24.414 -25.121 0.489  0.749  0.542  0.173  C4  A1IJ2 2  
A1IJ2 C6  C2  C 0 1 N N N N N N -25.679 -27.179 0.403  -1.078 -0.917 0.165  C6  A1IJ2 3  
A1IJ2 C8  C3  C 0 1 N N S N N N -23.977 -26.838 -1.328 -1.454 1.432  0.684  C8  A1IJ2 4  
A1IJ2 C10 C4  C 0 1 Y N N N N N -25.424 -25.533 -3.129 -2.702 1.991  -1.565 C10 A1IJ2 5  
A1IJ2 C13 C5  C 0 1 Y N N N N N -23.000 -24.608 -4.119 -4.943 0.904  -0.374 C13 A1IJ2 6  
A1IJ2 C20 C6  C 0 1 N N N N N N -22.449 -26.829 -1.099 -2.082 1.194  2.074  C20 A1IJ2 7  
A1IJ2 C22 C7  C 0 1 Y N N N N N -24.904 -23.534 2.256  2.967  -0.143 -0.293 C22 A1IJ2 8  
A1IJ2 C24 C8  C 0 1 Y N N N N N -25.658 -21.291 2.652  5.159  0.065  0.660  C24 A1IJ2 9  
A1IJ2 C26 C9  C 0 1 Y N N N N N -23.614 -22.070 3.660  4.809  0.526  -1.680 C26 A1IJ2 10 
A1IJ2 F16 F1  F 0 1 N N N N N N -21.857 -23.289 -5.676 -7.244 0.374  -0.615 F16 A1IJ2 11 
A1IJ2 C14 C10 C 0 1 N N N N N N -21.655 -24.106 -4.652 -6.167 0.311  0.275  C14 A1IJ2 12 
A1IJ2 F17 F2  F 0 1 N N N N N N -20.919 -25.136 -5.049 -5.917 -1.023 0.612  F17 A1IJ2 13 
A1IJ2 F15 F3  F 0 1 N N N N N N -21.013 -23.465 -3.687 -6.476 1.034  1.433  F15 A1IJ2 14 
A1IJ2 C12 C11 C 0 1 Y N N N N N -24.188 -24.222 -4.722 -5.018 1.398  -1.661 C12 A1IJ2 15 
A1IJ2 C11 C12 C 0 1 Y N N N N N -25.400 -24.687 -4.229 -3.895 1.942  -2.258 C11 A1IJ2 16 
A1IJ2 C9  C13 C 0 1 Y N N N N N -24.240 -25.917 -2.521 -2.625 1.496  -0.274 C9  A1IJ2 17 
A1IJ2 C18 C14 C 0 1 Y N N N N N -23.034 -25.454 -3.024 -3.747 0.952  0.323  C18 A1IJ2 18 
A1IJ2 C19 C15 C 0 1 N N N N N N -21.849 -25.991 -2.227 -3.407 0.485  1.722  C19 A1IJ2 19 
A1IJ2 N5  N2  N 0 1 N N N N N N -24.691 -26.349 -0.128 -0.568 0.321  0.330  N5  A1IJ2 20 
A1IJ2 O21 O1  O 0 1 N N N N N N -23.557 -24.360 0.051  1.178  1.669  0.328  O21 A1IJ2 21 
A1IJ2 O7  O2  O 0 1 N N N N N N -25.901 -28.245 -0.159 -2.270 -1.122 0.301  O7  A1IJ2 22 
A1IJ2 C1  C16 C 0 1 N N N N N N -26.397 -26.805 1.534  -0.163 -2.012 -0.196 C1  A1IJ2 23 
A1IJ2 C33 C17 C 0 1 N N N N N N -27.484 -27.702 2.143  -0.663 -3.379 -0.400 C33 A1IJ2 24 
A1IJ2 O34 O3  O 0 1 N N N N N N -27.550 -28.901 1.801  0.108  -4.270 -0.697 O34 A1IJ2 25 
A1IJ2 O35 O4  O 0 1 N N N N N N -28.228 -27.185 2.995  -1.977 -3.644 -0.257 O35 A1IJ2 26 
A1IJ2 C2  C18 C 0 1 N N N N N N -26.124 -25.590 2.140  1.180  -1.718 -0.337 C2  A1IJ2 27 
A1IJ2 C23 C19 C 0 1 Y N N N N N -25.833 -22.526 2.057  3.812  -0.229 0.803  C23 A1IJ2 28 
A1IJ2 O30 O5  O 0 1 N N N N N N -26.403 -20.151 2.620  6.200  0.068  1.528  O30 A1IJ2 29 
A1IJ2 C29 C20 C 0 1 N N N N N N -25.742 -19.253 3.397  7.316  0.434  0.878  C29 A1IJ2 30 
A1IJ2 O31 O6  O 0 1 N N N N N N -26.116 -18.104 3.607  8.420  0.533  1.378  O31 A1IJ2 31 
A1IJ2 N28 N3  N 0 1 N N N N N N -24.642 -19.809 3.885  7.023  0.673  -0.416 N28 A1IJ2 32 
A1IJ2 C32 C21 C 0 1 N N N N N N -23.668 -19.143 4.769  7.967  1.094  -1.454 C32 A1IJ2 33 
A1IJ2 C25 C22 C 0 1 Y N N N N N -24.547 -21.062 3.455  5.656  0.447  -0.586 C25 A1IJ2 34 
A1IJ2 C27 C23 C 0 1 Y N N N N N -23.792 -23.313 3.059  3.468  0.233  -1.534 C27 A1IJ2 35 
A1IJ2 H8  H1  H 0 1 N N N N N N -24.302 -27.860 -1.574 -0.905 2.374  0.674  H8  A1IJ2 36 
A1IJ2 H10 H2  H 0 1 N N N N N N -26.368 -25.893 -2.746 -1.826 2.416  -2.032 H10 A1IJ2 37 
A1IJ2 H20 H3  H 0 1 N N N N N N -22.053 -27.855 -1.135 -1.447 0.550  2.681  H20 A1IJ2 38 
A1IJ2 H8L H4  H 0 1 N N N N N N -22.213 -26.379 -0.124 -2.269 2.141  2.582  H8L A1IJ2 39 
A1IJ2 H26 H5  H 0 1 N N N N N N -22.752 -21.890 4.285  5.197  0.818  -2.645 H26 A1IJ2 40 
A1IJ2 H12 H6  H 0 1 N N N N N N -24.170 -23.560 -5.575 -5.952 1.358  -2.202 H12 A1IJ2 41 
A1IJ2 H11 H7  H 0 1 N N N N N N -26.325 -24.390 -4.702 -3.952 2.329  -3.265 H11 A1IJ2 42 
A1IJ2 H19 H8  H 0 1 N N N N N N -21.208 -26.614 -2.868 -3.273 -0.597 1.737  H19 A1IJ2 43 
A1IJ2 H8M H9  H 0 1 N N N N N N -21.258 -25.160 -1.814 -4.191 0.780  2.420  H8M A1IJ2 44 
A1IJ2 H1  H10 H 0 1 N N N N N N -28.832 -27.839 3.327  -2.259 -4.557 -0.402 H1  A1IJ2 45 
A1IJ2 H2  H11 H 0 1 N N N N N N -26.682 -25.289 3.014  1.885  -2.495 -0.593 H2  A1IJ2 46 
A1IJ2 H23 H12 H 0 1 N N N N N N -26.697 -22.706 1.435  3.422  -0.525 1.765  H23 A1IJ2 47 
A1IJ2 H34 H13 H 0 1 N N N N N N -22.857 -19.844 5.015  8.964  1.188  -1.023 H34 A1IJ2 48 
A1IJ2 H33 H14 H 0 1 N N N N N N -23.250 -18.264 4.257  7.986  0.350  -2.251 H33 A1IJ2 49 
A1IJ2 H32 H15 H 0 1 N N N N N N -24.171 -18.824 5.694  7.655  2.055  -1.862 H32 A1IJ2 50 
A1IJ2 H27 H16 H 0 1 N N N N N N -23.070 -24.101 3.216  2.807  0.294  -2.386 H27 A1IJ2 51 
# 
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 
A1IJ2 C14 F16 SING N N 1  
A1IJ2 C14 F17 SING N N 2  
A1IJ2 C14 F15 SING N N 3  
A1IJ2 C13 C14 SING N N 4  
A1IJ2 C13 C12 DOUB Y N 5  
A1IJ2 C13 C18 SING Y N 6  
A1IJ2 C12 C11 SING Y N 7  
A1IJ2 C11 C10 DOUB Y N 8  
A1IJ2 C9  C10 SING Y N 9  
A1IJ2 C9  C18 DOUB Y N 10 
A1IJ2 C8  C9  SING N N 11 
A1IJ2 C18 C19 SING N N 12 
A1IJ2 C19 C20 SING N N 13 
A1IJ2 C8  C20 SING N N 14 
A1IJ2 C8  N5  SING N N 15 
A1IJ2 N5  C4  SING N N 16 
A1IJ2 N5  C6  SING N N 17 
A1IJ2 C4  O21 DOUB N N 18 
A1IJ2 C4  N3  SING N N 19 
A1IJ2 C6  O7  DOUB N N 20 
A1IJ2 C6  C1  SING N N 21 
A1IJ2 C1  C33 SING N N 22 
A1IJ2 C1  C2  DOUB N N 23 
A1IJ2 C33 O34 DOUB N N 24 
A1IJ2 C33 O35 SING N N 25 
A1IJ2 N3  C2  SING N N 26 
A1IJ2 N3  C22 SING N N 27 
A1IJ2 C22 C23 DOUB Y N 28 
A1IJ2 C22 C27 SING Y N 29 
A1IJ2 C24 C23 SING Y N 30 
A1IJ2 C24 O30 SING N N 31 
A1IJ2 C24 C25 DOUB Y N 32 
A1IJ2 C29 O30 SING N N 33 
A1IJ2 C29 O31 DOUB N N 34 
A1IJ2 C29 N28 SING N N 35 
A1IJ2 N28 C32 SING N N 36 
A1IJ2 N28 C25 SING N N 37 
A1IJ2 C25 C26 SING Y N 38 
A1IJ2 C26 C27 DOUB Y N 39 
A1IJ2 C8  H8  SING N N 40 
A1IJ2 C10 H10 SING N N 41 
A1IJ2 C20 H20 SING N N 42 
A1IJ2 C20 H8L SING N N 43 
A1IJ2 C26 H26 SING N N 44 
A1IJ2 C12 H12 SING N N 45 
A1IJ2 C11 H11 SING N N 46 
A1IJ2 C19 H19 SING N N 47 
A1IJ2 C19 H8M SING N N 48 
A1IJ2 O35 H1  SING N N 49 
A1IJ2 C2  H2  SING N N 50 
A1IJ2 C23 H23 SING N N 51 
A1IJ2 C32 H34 SING N N 52 
A1IJ2 C32 H33 SING N N 53 
A1IJ2 C32 H32 SING N N 54 
A1IJ2 C27 H27 SING N N 55 
# 
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 
A1IJ2 InChI            InChI                1.06  "InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m0/s1" 
A1IJ2 InChIKey         InChI                1.06  JDARDSVOVYVQST-INIZCTEOSA-N                                                                                                                                                            
A1IJ2 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)Oc2cc(ccc12)N3C=C(C(O)=O)C(=O)N([C@H]4CCc5c4cccc5C(F)(F)F)C3=O"                                                                                                               
A1IJ2 SMILES           CACTVS               3.385 "CN1C(=O)Oc2cc(ccc12)N3C=C(C(O)=O)C(=O)N([CH]4CCc5c4cccc5C(F)(F)F)C3=O"                                                                                                                
A1IJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2OC1=O)N3C=C(C(=O)N(C3=O)[C@@H]4CCc5c4cccc5C(F)(F)F)C(=O)O"                                                                                                                
A1IJ2 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2OC1=O)N3C=C(C(=O)N(C3=O)C4CCc5c4cccc5C(F)(F)F)C(=O)O"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IJ2 
_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-(3-methyl-2-oxidanylidene-1,3-benzoxazol-6-yl)-2,4-bis(oxidanylidene)-3-[(1~{R})-4-(trifluoromethyl)-2,3-dihydro-1~{H}-inden-1-yl]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 
A1IJ2 "Create component" 2024-08-03 PDBE 
A1IJ2 "Initial release"  2024-11-27 RCSB 
# 
