data_A1IJ0
# 
_chem_comp.id                                    A1IJ0 
_chem_comp.name                                  "1-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-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                               "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                     A1IJ0 
_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        9GCC 
_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 
A1IJ0 C4  C1  C 0 1 Y N N N N N -25.970 -21.354 2.915  3.975  -1.186 0.289  C4  A1IJ0 1  
A1IJ0 C5  C2  C 0 1 Y N N N N N -26.083 -22.661 2.352  2.787  -0.475 0.357  C5  A1IJ0 2  
A1IJ0 C6  C3  C 0 1 Y N N N N N -25.009 -23.569 2.508  2.622  0.668  -0.412 C6  A1IJ0 3  
A1IJ0 C8  C4  C 0 1 N N N N N N -24.476 -24.988 0.770  0.301  0.842  -0.843 C8  A1IJ0 4  
A1IJ0 C10 C5  C 0 1 N N N N N N -25.726 -27.005 0.456  -0.978 2.714  -0.270 C10 A1IJ0 5  
A1IJ0 C13 C6  C 0 1 N N N N N N -27.548 -27.636 2.172  0.189  4.671  0.896  C13 A1IJ0 6  
A1IJ0 C17 C7  C 0 1 N N N N N N -23.911 -26.508 -1.134 -2.070 0.841  -1.380 C17 A1IJ0 7  
A1IJ0 C20 C8  C 0 1 Y N N N N N -25.421 -24.555 -3.980 -2.897 -0.713 1.960  C20 A1IJ0 8  
A1IJ0 C21 C9  C 0 1 Y N N N N N -24.233 -24.175 -4.614 -4.027 -1.446 1.651  C21 A1IJ0 9  
A1IJ0 C22 C10 C 0 1 Y N N N N N -22.990 -24.493 -4.127 -4.524 -1.439 0.361  C22 A1IJ0 10 
A1IJ0 C24 C11 C 0 1 N N N N N N -21.344 -25.621 -2.475 -4.432 -0.692 -2.026 C24 A1IJ0 11 
A1IJ0 C23 C12 C 0 1 Y N N N N N -22.768 -25.273 -2.991 -3.891 -0.700 -0.620 C23 A1IJ0 12 
A1IJ0 C25 C13 C 0 1 N N N N N N -21.836 -23.954 -4.881 -5.756 -2.239 0.024  C25 A1IJ0 13 
A1IJ0 F28 F1  F 0 1 N N N N N N -22.311 -23.204 -5.871 -6.212 -2.899 1.170  F28 A1IJ0 14 
A1IJ0 F26 F2  F 0 1 N N N N N N -21.169 -23.186 -4.010 -6.755 -1.381 -0.449 F26 A1IJ0 15 
A1IJ0 F27 F3  F 0 1 N N N N N N -21.000 -24.937 -5.364 -5.445 -3.181 -0.963 F27 A1IJ0 16 
A1IJ0 C19 C14 C 0 1 Y N N N N N -25.212 -25.317 -2.817 -2.264 0.027  0.979  C19 A1IJ0 17 
A1IJ0 C18 C15 C 0 1 Y N N N N N -23.928 -25.673 -2.354 -2.760 0.034  -0.310 C18 A1IJ0 18 
A1IJ0 N9  N1  N 0 1 N N N N N N -24.718 -26.149 0.025  -0.880 1.483  -0.815 N9  A1IJ0 19 
A1IJ0 O29 O1  O 0 1 N N N N N N -23.636 -24.278 0.336  0.357  -0.265 -1.341 O29 A1IJ0 20 
A1IJ0 O16 O2  O 0 1 N N N N N N -25.952 -27.988 -0.243 -2.045 3.298  -0.242 O16 A1IJ0 21 
A1IJ0 C11 C16 C 0 1 N N N N N N -26.462 -26.697 1.574  0.234  3.333  0.290  C11 A1IJ0 22 
A1IJ0 O14 O3  O 0 1 N N N N N N -28.148 -27.168 3.195  1.201  5.166  1.353  O14 A1IJ0 23 
A1IJ0 O15 O4  O 0 1 N N N N N N -27.564 -28.858 1.791  -0.975 5.349  0.946  O15 A1IJ0 24 
A1IJ0 C12 C17 C 0 1 N N N N N N -26.184 -25.577 2.300  1.418  2.623  0.223  C12 A1IJ0 25 
A1IJ0 N7  N2  N 0 1 N N N N N N -25.196 -24.735 1.885  1.421  1.388  -0.345 N7  A1IJ0 26 
A1IJ0 N30 N3  N 0 1 N N N N N N -26.783 -20.265 3.015  4.434  -2.341 0.917  N30 A1IJ0 27 
A1IJ0 C35 C18 C 0 1 N N N N N N -28.168 -20.196 2.456  3.687  -3.143 1.889  C35 A1IJ0 28 
A1IJ0 C31 C19 C 0 1 N N N N N N -26.145 -19.274 3.741  5.682  -2.595 0.480  C31 A1IJ0 29 
A1IJ0 O34 O5  O 0 1 N N N N N N -26.553 -18.119 4.007  6.370  -3.534 0.833  O34 A1IJ0 30 
A1IJ0 N32 N4  N 0 1 N N N N N N -24.934 -19.743 4.081  6.052  -1.652 -0.407 N32 A1IJ0 31 
A1IJ0 C33 C20 C 0 1 N N N N N N -23.851 -19.058 4.823  7.340  -1.588 -1.102 C33 A1IJ0 32 
A1IJ0 C3  C21 C 0 1 Y N N N N N -24.797 -21.025 3.623  4.999  -0.752 -0.556 C3  A1IJ0 33 
A1IJ0 C2  C22 C 0 1 Y N N N N N -23.750 -21.955 3.730  4.826  0.389  -1.326 C2  A1IJ0 34 
A1IJ0 C1  C23 C 0 1 Y N N N N N -23.812 -23.248 3.163  3.645  1.101  -1.247 C1  A1IJ0 35 
A1IJ0 H5  H1  H 0 1 N N N N N N -26.974 -22.952 1.816  1.991  -0.811 1.005  H5  A1IJ0 36 
A1IJ0 H17 H2  H 0 1 N N N N N N -24.230 -27.516 -1.439 -1.775 0.184  -2.197 H17 A1IJ0 37 
A1IJ0 H27 H3  H 0 1 N N N N N N -22.866 -26.542 -0.791 -2.751 1.604  -1.755 H27 A1IJ0 38 
A1IJ0 H20 H4  H 0 1 N N N N N N -26.401 -24.289 -4.347 -2.512 -0.715 2.969  H20 A1IJ0 39 
A1IJ0 H21 H5  H 0 1 N N N N N N -24.297 -23.605 -5.529 -4.522 -2.025 2.417  H21 A1IJ0 40 
A1IJ0 H24 H6  H 0 1 N N N N N N -21.005 -24.841 -1.778 -5.207 0.069  -2.113 H24 A1IJ0 41 
A1IJ0 H26 H7  H 0 1 N N N N N N -21.369 -26.591 -1.956 -3.625 -0.471 -2.725 H26 A1IJ0 42 
A1IJ0 H25 H8  H 0 1 N N N N N N -20.650 -25.679 -3.326 -4.856 -1.670 -2.258 H25 A1IJ0 43 
A1IJ0 H19 H9  H 0 1 N N N N N N -26.073 -25.644 -2.253 -1.383 0.603  1.222  H19 A1IJ0 44 
A1IJ0 H2  H10 H 0 1 N N N N N N -28.095 -29.370 2.390  -0.956 6.225  1.354  H2  A1IJ0 45 
A1IJ0 H12 H11 H 0 1 N N N N N N -26.743 -25.359 3.198  2.330  3.042  0.622  H12 A1IJ0 46 
A1IJ0 H35 H12 H 0 1 N N N N N N -28.603 -19.210 2.674  3.117  -3.910 1.365  H35 A1IJ0 47 
A1IJ0 H5L H13 H 0 1 N N N N N N -28.132 -20.348 1.367  4.383  -3.616 2.582  H5L A1IJ0 48 
A1IJ0 H5M H14 H 0 1 N N N N N N -28.788 -20.980 2.915  3.004  -2.499 2.443  H5M A1IJ0 49 
A1IJ0 H5O H15 H 0 1 N N N N N N -22.991 -19.736 4.927  7.964  -2.426 -0.790 H5O A1IJ0 50 
A1IJ0 H5N H16 H 0 1 N N N N N N -23.542 -18.157 4.272  7.176  -1.638 -2.178 H5N A1IJ0 51 
A1IJ0 H33 H17 H 0 1 N N N N N N -24.215 -18.771 5.821  7.840  -0.651 -0.854 H33 A1IJ0 52 
A1IJ0 H22 H18 H 0 1 N N N N N N -22.859 -21.670 4.269  5.617  0.725  -1.980 H22 A1IJ0 53 
A1IJ0 H1  H19 H 0 1 N N N N N N -22.989 -23.945 3.230  3.513  1.991  -1.843 H1  A1IJ0 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 
A1IJ0 C23 C24 SING N N 1  
A1IJ0 C23 C22 DOUB Y N 2  
A1IJ0 C23 C18 SING Y N 3  
A1IJ0 C22 C25 SING N N 4  
A1IJ0 C22 C21 SING Y N 5  
A1IJ0 C25 F28 SING N N 6  
A1IJ0 C25 F26 SING N N 7  
A1IJ0 C25 F27 SING N N 8  
A1IJ0 C21 C20 DOUB Y N 9  
A1IJ0 C20 C19 SING Y N 10 
A1IJ0 C18 C19 DOUB Y N 11 
A1IJ0 C18 C17 SING N N 12 
A1IJ0 N9  C17 SING N N 13 
A1IJ0 N9  C8  SING N N 14 
A1IJ0 N9  C10 SING N N 15 
A1IJ0 C8  O29 DOUB N N 16 
A1IJ0 C8  N7  SING N N 17 
A1IJ0 C10 O16 DOUB N N 18 
A1IJ0 C10 C11 SING N N 19 
A1IJ0 C11 C13 SING N N 20 
A1IJ0 C11 C12 DOUB N N 21 
A1IJ0 C13 O14 DOUB N N 22 
A1IJ0 C13 O15 SING N N 23 
A1IJ0 N7  C12 SING N N 24 
A1IJ0 N7  C6  SING N N 25 
A1IJ0 C6  C5  DOUB Y N 26 
A1IJ0 C6  C1  SING Y N 27 
A1IJ0 C4  C5  SING Y N 28 
A1IJ0 C4  N30 SING N N 29 
A1IJ0 C4  C3  DOUB Y N 30 
A1IJ0 N30 C35 SING N N 31 
A1IJ0 N30 C31 SING N N 32 
A1IJ0 C31 O34 DOUB N N 33 
A1IJ0 C31 N32 SING N N 34 
A1IJ0 N32 C33 SING N N 35 
A1IJ0 N32 C3  SING N N 36 
A1IJ0 C3  C2  SING Y N 37 
A1IJ0 C2  C1  DOUB Y N 38 
A1IJ0 C5  H5  SING N N 39 
A1IJ0 C17 H17 SING N N 40 
A1IJ0 C17 H27 SING N N 41 
A1IJ0 C20 H20 SING N N 42 
A1IJ0 C21 H21 SING N N 43 
A1IJ0 C24 H24 SING N N 44 
A1IJ0 C24 H26 SING N N 45 
A1IJ0 C24 H25 SING N N 46 
A1IJ0 C19 H19 SING N N 47 
A1IJ0 O15 H2  SING N N 48 
A1IJ0 C12 H12 SING N N 49 
A1IJ0 C35 H35 SING N N 50 
A1IJ0 C35 H5L SING N N 51 
A1IJ0 C35 H5M SING N N 52 
A1IJ0 C33 H5O SING N N 53 
A1IJ0 C33 H5N SING N N 54 
A1IJ0 C33 H33 SING N N 55 
A1IJ0 C2  H22 SING N N 56 
A1IJ0 C1  H1  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 
A1IJ0 InChI            InChI                1.06  "InChI=1S/C23H19F3N4O5/c1-12-13(5-4-6-16(12)23(24,25)26)10-30-19(31)15(20(32)33)11-29(22(30)35)14-7-8-17-18(9-14)28(3)21(34)27(17)2/h4-9,11H,10H2,1-3H3,(H,32,33)" 
A1IJ0 InChIKey         InChI                1.06  ZIBWMHSPYLALGI-UHFFFAOYSA-N                                                                                                                                        
A1IJ0 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)N(C)c2cc(ccc12)N3C=C(C(O)=O)C(=O)N(Cc4cccc(c4C)C(F)(F)F)C3=O"                                                                                             
A1IJ0 SMILES           CACTVS               3.385 "CN1C(=O)N(C)c2cc(ccc12)N3C=C(C(O)=O)C(=O)N(Cc4cccc(c4C)C(F)(F)F)C3=O"                                                                                             
A1IJ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc4c(c3)N(C(=O)N4C)C)C(=O)O"                                                                                             
A1IJ0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1C(F)(F)F)CN2C(=O)C(=CN(C2=O)c3ccc4c(c3)N(C(=O)N4C)C)C(=O)O"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IJ0 
_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-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-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 
A1IJ0 "Create component" 2024-08-03 PDBE 
A1IJ0 "Initial release"  2024-11-27 RCSB 
# 
