data_A1IJV
# 
_chem_comp.id                                    A1IJV 
_chem_comp.name                                  "2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 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                     2024-08-01 
_chem_comp.pdbx_modified_date                    2025-12-15 
_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                        451.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJV 
_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        9GBH 
_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 
A1IJV N1  N1  N 0 1 N N N N N N -24.684 -26.114 0.254  -0.623 -0.400 1.469  N1  A1IJV 1  
A1IJV N3  N2  N 0 1 N N N N N N -25.364 -24.565 1.972  1.540  -0.623 0.594  N3  A1IJV 2  
A1IJV C5  C1  C 0 1 N N N N N N -26.535 -26.442 1.729  0.171  -2.416 0.389  C5  A1IJV 3  
A1IJV C6  C2  C 0 1 N N N N N N -25.768 -26.893 0.648  -0.897 -1.666 1.075  C6  A1IJV 4  
A1IJV C13 C3  C 0 1 N N N N N N -23.837 -26.592 -0.822 -1.637 0.404  2.157  C13 A1IJV 5  
A1IJV C15 C4  C 0 1 Y N N N N N -23.970 -21.729 3.855  4.707  1.158  1.165  C15 A1IJV 6  
A1IJV C17 C5  C 0 1 Y N N N N N -26.214 -21.273 3.115  4.598  0.470  -1.138 C17 A1IJV 7  
A1IJV C20 C6  C 0 1 Y N N N N N -24.002 -23.015 3.262  3.470  0.587  1.394  C20 A1IJV 8  
A1IJV C22 C7  C 0 1 N N N N N N -23.789 -19.050 4.716  7.125  2.306  0.788  C22 A1IJV 9  
A1IJV C24 C8  C 0 1 N N N N N N -28.490 -20.967 2.562  4.404  -0.251 -3.396 C24 A1IJV 10 
A1IJV C26 C9  C 0 1 Y N N N N N -25.296 -25.541 -2.643 -2.033 2.438  0.752  C26 A1IJV 11 
A1IJV C28 C10 C 0 1 Y N N N N N -22.823 -25.346 -2.704 -3.583 0.619  0.597  C28 A1IJV 12 
A1IJV F31 F1  F 0 1 N N N N N N -20.667 -25.028 -4.904 -6.671 1.063  -0.139 F31 A1IJV 13 
A1IJV C29 C11 C 0 1 N N N N N N -21.610 -24.127 -4.570 -5.566 0.721  -0.927 C29 A1IJV 14 
A1IJV F32 F2  F 0 1 N N N N N N -21.925 -23.467 -5.627 -5.435 -0.671 -0.966 F32 A1IJV 15 
A1IJV F30 F3  F 0 1 N N N N N N -21.111 -23.266 -3.738 -5.750 1.209  -2.225 F30 A1IJV 16 
A1IJV C12 C12 C 0 1 Y N N N N N -22.906 -24.661 -3.915 -4.320 1.327  -0.334 C12 A1IJV 17 
A1IJV C14 C13 C 0 1 Y N N N N N -24.175 -24.394 -4.459 -3.911 2.587  -0.727 C14 A1IJV 18 
A1IJV C25 C14 C 0 1 Y N N N N N -25.364 -24.845 -3.856 -2.767 3.143  -0.184 C25 A1IJV 19 
A1IJV C27 C15 C 0 1 Y N N N N N -23.997 -25.799 -2.108 -2.440 1.175  1.141  C27 A1IJV 20 
A1IJV C2  C16 C 0 1 N N N N N N -24.469 -24.912 0.922  0.603  0.104  1.222  C2  A1IJV 21 
A1IJV O8  O1  O 0 1 N N N N N N -23.549 -24.159 0.612  0.864  1.237  1.575  O8  A1IJV 22 
A1IJV O7  O2  O 0 1 N N N N N N -25.990 -27.954 0.047  -1.987 -2.167 1.279  O7  A1IJV 23 
A1IJV C9  C17 C 0 1 N N N N N N -27.727 -27.232 2.334  -0.057 -3.796 -0.073 C9  A1IJV 24 
A1IJV O10 O3  O 0 1 N N N N N N -27.628 -28.456 2.252  -1.133 -4.329 0.113  O10 A1IJV 25 
A1IJV O11 O4  O 0 1 N N N N N N -28.573 -26.674 3.050  0.927  -4.467 -0.703 O11 A1IJV 26 
A1IJV N4  N3  N 0 1 N N N N N N -26.278 -25.285 2.306  1.332  -1.826 0.194  N4  A1IJV 27 
A1IJV C19 C18 C 0 1 Y N N N N N -25.192 -23.383 2.632  2.793  -0.045 0.359  C19 A1IJV 28 
A1IJV C18 C19 C 0 1 Y N N N N N -26.272 -22.533 2.536  3.359  -0.102 -0.908 C18 A1IJV 29 
A1IJV C16 C20 C 0 1 Y N N N N N -25.063 -20.843 3.769  5.272  1.107  -0.099 C16 A1IJV 30 
A1IJV O21 O5  O 0 1 N N N N N N -25.078 -19.567 4.307  6.488  1.674  -0.324 O21 A1IJV 31 
A1IJV O23 O6  O 0 1 N N N N N N -27.269 -20.420 3.050  5.154  0.414  -2.377 O23 A1IJV 32 
A1IJV H13 H1  H 0 1 N N N N N N -24.090 -27.643 -1.026 -2.299 -0.251 2.722  H13 A1IJV 33 
A1IJV H29 H2  H 0 1 N N N N N N -22.788 -26.524 -0.498 -1.148 1.101  2.837  H29 A1IJV 34 
A1IJV H15 H3  H 0 1 N N N N N N -23.083 -21.419 4.388  5.233  1.648  1.971  H15 A1IJV 35 
A1IJV H20 H4  H 0 1 N N N N N N -23.149 -23.677 3.296  3.030  0.631  2.379  H20 A1IJV 36 
A1IJV H28 H5  H 0 1 N N N N N N -23.913 -18.037 5.127  6.491  3.110  1.161  H28 A1IJV 37 
A1IJV H27 H6  H 0 1 N N N N N N -23.358 -19.707 5.486  7.286  1.573  1.578  H27 A1IJV 38 
A1IJV H22 H7  H 0 1 N N N N N N -23.116 -19.013 3.847  8.084  2.716  0.472  H22 A1IJV 39 
A1IJV H26 H8  H 0 1 N N N N N N -29.265 -20.187 2.556  4.234  -1.288 -3.104 H26 A1IJV 40 
A1IJV H24 H9  H 0 1 N N N N N N -28.340 -21.343 1.539  3.445  0.251  -3.527 H24 A1IJV 41 
A1IJV H25 H10 H 0 1 N N N N N N -28.808 -21.794 3.214  4.960  -0.224 -4.333 H25 A1IJV 42 
A1IJV H3B H11 H 0 1 N N N N N N -26.189 -25.869 -2.133 -1.140 2.873  1.177  H3B A1IJV 43 
A1IJV H3A H12 H 0 1 N N N N N N -21.866 -25.522 -2.236 -3.900 -0.367 0.900  H3A A1IJV 44 
A1IJV H14 H13 H 0 1 N N N N N N -24.240 -23.822 -5.373 -4.484 3.138  -1.458 H14 A1IJV 45 
A1IJV H3C H14 H 0 1 N N N N N N -26.319 -24.656 -4.324 -2.447 4.128  -0.490 H3C A1IJV 46 
A1IJV H1  H15 H 0 1 N N N N N N -29.096 -27.331 3.494  0.730  -5.370 -0.988 H1  A1IJV 47 
A1IJV H18 H16 H 0 1 N N N N N N -27.162 -22.847 2.011  2.834  -0.597 -1.712 H18 A1IJV 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 
A1IJV C29 F31 SING N N 1  
A1IJV C29 F32 SING N N 2  
A1IJV C29 F30 SING N N 3  
A1IJV C12 C29 SING N N 4  
A1IJV C12 C28 SING Y N 5  
A1IJV C12 C14 DOUB Y N 6  
A1IJV C27 C28 DOUB Y N 7  
A1IJV C14 C25 SING Y N 8  
A1IJV C25 C26 DOUB Y N 9  
A1IJV C27 C26 SING Y N 10 
A1IJV C27 C13 SING N N 11 
A1IJV N1  C13 SING N N 12 
A1IJV N1  C2  SING N N 13 
A1IJV N1  C6  SING N N 14 
A1IJV C2  O8  DOUB N N 15 
A1IJV C2  N3  SING N N 16 
A1IJV C6  O7  DOUB N N 17 
A1IJV C6  C5  SING N N 18 
A1IJV C5  C9  SING N N 19 
A1IJV C5  N4  DOUB N N 20 
A1IJV C9  O10 DOUB N N 21 
A1IJV C9  O11 SING N N 22 
A1IJV N3  N4  SING N N 23 
A1IJV N3  C19 SING N N 24 
A1IJV C19 C18 SING Y N 25 
A1IJV C19 C20 DOUB Y N 26 
A1IJV C17 C18 DOUB Y N 27 
A1IJV C20 C15 SING Y N 28 
A1IJV C16 C15 DOUB Y N 29 
A1IJV C16 O21 SING N N 30 
A1IJV C16 C17 SING Y N 31 
A1IJV O21 C22 SING N N 32 
A1IJV C17 O23 SING N N 33 
A1IJV O23 C24 SING N N 34 
A1IJV C13 H13 SING N N 35 
A1IJV C13 H29 SING N N 36 
A1IJV C15 H15 SING N N 37 
A1IJV C20 H20 SING N N 38 
A1IJV C22 H28 SING N N 39 
A1IJV C22 H27 SING N N 40 
A1IJV C22 H22 SING N N 41 
A1IJV C24 H26 SING N N 42 
A1IJV C24 H24 SING N N 43 
A1IJV C24 H25 SING N N 44 
A1IJV C26 H3B SING N N 45 
A1IJV C28 H3A SING N N 46 
A1IJV C14 H14 SING N N 47 
A1IJV C25 H3C SING N N 48 
A1IJV O11 H1  SING N N 49 
A1IJV C18 H18 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 
A1IJV InChI            InChI                1.06  "InChI=1S/C20H16F3N3O6/c1-31-14-7-6-13(9-15(14)32-2)26-19(30)25(17(27)16(24-26)18(28)29)10-11-4-3-5-12(8-11)20(21,22)23/h3-9H,10H2,1-2H3,(H,28,29)" 
A1IJV InChIKey         InChI                1.06  GZAVJDPTXDYRLB-UHFFFAOYSA-N                                                                                                                         
A1IJV SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1OC)N2N=C(C(O)=O)C(=O)N(Cc3cccc(c3)C(F)(F)F)C2=O"                                                                                        
A1IJV SMILES           CACTVS               3.385 "COc1ccc(cc1OC)N2N=C(C(O)=O)C(=O)N(Cc3cccc(c3)C(F)(F)F)C2=O"                                                                                        
A1IJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)N2C(=O)N(C(=O)C(=N2)C(=O)O)Cc3cccc(c3)C(F)(F)F"                                                                                      
A1IJV SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)N2C(=O)N(C(=O)C(=N2)C(=O)O)Cc3cccc(c3)C(F)(F)F"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IJV 
_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        "2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-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 
A1IJV "Create component" 2024-08-01 PDBE 
A1IJV "Initial release"  2024-11-27 RCSB 
A1IJV "Modify formula"   2025-12-15 PDBE 
# 
