data_A1I16
# 
_chem_comp.id                                    A1I16 
_chem_comp.name                                  "1-[3-[[5-(4,6-dimethylpyrimidin-5-yl)pyridin-2-yl]methyl]-1-oxa-2,3$l^{4}-diazacyclopenta-2,4-dien-5-yl]-3-[3-(trifluoromethyl)phenyl]urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 F3 N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2025-02-17 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        470.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I16 
_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        9IBY 
_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 
A1I16 C1  C1  C 0 1 N N N N N N -40.854 -10.630 -14.820 -5.023 -2.708 0.242  C1  A1I16 1  
A1I16 C2  C2  C 0 1 Y N N N N N -41.379 -11.133 -16.140 -6.448 -2.272 0.021  C2  A1I16 2  
A1I16 C4  C3  C 0 1 Y N N N N N -42.878 -12.499 -17.237 -8.663 -2.794 -0.294 C4  A1I16 3  
A1I16 C6  C4  C 0 1 Y N N N N N -41.425 -11.254 -18.553 -8.106 -0.565 -0.272 C6  A1I16 4  
A1I16 C7  C5  C 0 1 N N N N N N -40.990 -10.891 -19.961 -8.512 0.883  -0.373 C7  A1I16 5  
A1I16 C8  C6  C 0 1 Y N N N N N -40.860 -10.702 -17.380 -6.769 -0.915 -0.066 C8  A1I16 6  
A1I16 C11 C7  C 0 1 Y N N N N N -38.824 -7.521  -17.708 -4.721 1.966  1.209  C11 A1I16 7  
A1I16 C12 C8  C 0 1 Y N N N N N -37.562 -8.073  -17.613 -3.748 1.998  0.227  C12 A1I16 8  
A1I16 C15 C9  C 0 1 Y N N N N N -36.061 -6.904  -15.229 -0.356 2.602  -0.606 C15 A1I16 9  
A1I16 C16 C10 C 0 1 Y N N N N N -35.144 -7.320  -14.294 0.640  1.737  -0.262 C16 A1I16 10 
A1I16 C18 C11 C 0 1 N N N N N N -35.898 -6.299  -12.197 2.765  0.699  -0.400 C18 A1I16 11 
A1I16 C21 C12 C 0 1 Y N N N N N -36.425 -5.505  -9.911  4.924  -0.301 -0.444 C21 A1I16 12 
A1I16 C23 C13 C 0 1 Y N N N N N -36.879 -5.079  -7.572  5.458  -2.365 0.653  C23 A1I16 13 
A1I16 C24 C14 C 0 1 Y N N N N N -37.808 -4.108  -7.905  6.801  -2.039 0.610  C24 A1I16 14 
A1I16 C27 C15 C 0 1 N N N N N N -39.073 -2.796  -9.606  8.672  -0.495 -0.005 C27 A1I16 15 
A1I16 C34 C16 C 0 1 Y N N N N N -38.451 -10.212 -17.373 -4.710 0.231  -0.896 C34 A1I16 16 
A1I16 N3  N1  N 0 1 Y N N N N N -42.376 -12.017 -16.116 -7.414 -3.167 -0.100 N3  A1I16 17 
A1I16 N5  N2  N 0 1 Y N N N N N -42.417 -12.128 -18.421 -9.009 -1.525 -0.377 N5  A1I16 18 
A1I16 C9  C17 C 0 1 Y N N N N N -39.745 -9.732  -17.459 -5.719 0.127  0.058  C9  A1I16 19 
A1I16 C10 C18 C 0 1 Y N N N N N -39.934 -8.356  -17.639 -5.727 1.019  1.134  C10 A1I16 20 
A1I16 C13 C19 C 0 1 N N N N N N -36.299 -7.259  -17.687 -2.646 3.023  0.308  C13 A1I16 21 
A1I16 N14 N3  N 1 1 Y N N N N N -35.639 -7.410  -16.400 -1.347 2.349  0.263  N14 A1I16 22 
A1I16 N17 N4  N 0 1 N N N N N N -35.080 -7.104  -12.920 1.885  1.610  -0.862 N17 A1I16 23 
A1I16 O19 O1  O 0 1 N N N N N N -36.775 -5.657  -12.754 2.468  -0.012 0.540  O19 A1I16 24 
A1I16 N20 N5  N 0 1 N N N N N N -35.684 -6.248  -10.857 3.974  0.576  -0.982 N20 A1I16 25 
A1I16 C22 C20 C 0 1 Y N N N N N -36.187 -5.768  -8.560  4.518  -1.500 0.128  C22 A1I16 26 
A1I16 C25 C21 C 0 1 Y N N N N N -38.053 -3.828  -9.234  7.208  -0.846 0.040  C25 A1I16 27 
A1I16 C26 C22 C 0 1 Y N N N N N -37.369 -4.517  -10.222 6.273  0.024  -0.487 C26 A1I16 28 
A1I16 F28 F1  F 0 1 N N N N N N -38.868 -2.283  -10.860 9.417  -1.522 0.585  F28 A1I16 29 
A1I16 F29 F2  F 0 1 N N N N N N -39.021 -1.732  -8.752  9.072  -0.334 -1.337 F29 A1I16 30 
A1I16 F30 F3  F 0 1 N N N N N N -40.351 -3.310  -9.579  8.888  0.698  0.693  F30 A1I16 31 
A1I16 O31 O2  O 0 1 Y N N N N N -34.258 -8.053  -14.981 0.163  1.032  0.779  O31 A1I16 32 
A1I16 N32 N6  N 0 1 Y N N N N N -34.566 -8.075  -16.169 -0.956 1.409  1.050  N32 A1I16 33 
A1I16 N33 N7  N 0 1 Y N N N N N -37.431 -9.376  -17.451 -3.769 1.146  -0.779 N33 A1I16 34 
A1I16 H1  H1  H 0 1 N N N N N N -41.413 -11.103 -13.999 -4.828 -2.784 1.312  H1  A1I16 35 
A1I16 H2  H2  H 0 1 N N N N N N -39.787 -10.882 -14.730 -4.864 -3.680 -0.225 H2  A1I16 36 
A1I16 H3  H3  H 0 1 N N N N N N -40.979 -9.538  -14.768 -4.346 -1.977 -0.200 H3  A1I16 37 
A1I16 H4  H4  H 0 1 N N N N N N -43.686 -13.214 -17.187 -9.427 -3.552 -0.384 H4  A1I16 38 
A1I16 H7  H5  H 0 1 N N N N N N -41.603 -11.443 -20.689 -8.460 1.202  -1.414 H7  A1I16 39 
A1I16 H5  H6  H 0 1 N N N N N N -41.120 -9.810  -20.118 -9.531 1.001  -0.007 H5  A1I16 40 
A1I16 H6  H7  H 0 1 N N N N N N -39.931 -11.156 -20.097 -7.837 1.492  0.228  H6  A1I16 41 
A1I16 H9  H8  H 0 1 N N N N N N -38.947 -6.456  -17.834 -4.693 2.669  2.029  H9  A1I16 42 
A1I16 H12 H9  H 0 1 N N N N N N -36.938 -6.297  -15.058 -0.348 3.334  -1.401 H12 A1I16 43 
A1I16 H15 H10 H 0 1 N N N N N N -36.690 -5.303  -6.533  5.143  -3.297 1.099  H15 A1I16 44 
A1I16 H16 H11 H 0 1 N N N N N N -38.337 -3.573  -7.130  7.534  -2.716 1.022  H16 A1I16 45 
A1I16 H18 H12 H 0 1 N N N N N N -38.274 -11.269 -17.242 -4.691 -0.452 -1.732 H18 A1I16 46 
A1I16 H8  H13 H 0 1 N N N N N N -40.930 -7.948  -17.723 -6.500 0.971  1.887  H8  A1I16 47 
A1I16 H11 H14 H 0 1 N N N N N N -35.651 -7.634  -18.493 -2.727 3.711  -0.534 H11 A1I16 48 
A1I16 H10 H15 H 0 1 N N N N N N -36.538 -6.201  -17.870 -2.735 3.579  1.241  H10 A1I16 49 
A1I16 H19 H16 H 0 1 N N N N N N -34.363 -7.588  -12.419 2.122  2.176  -1.612 H19 A1I16 50 
A1I16 H13 H17 H 0 1 N N N N N N -34.923 -6.793  -10.503 4.187  1.094  -1.774 H13 A1I16 51 
A1I16 H14 H18 H 0 1 N N N N N N -35.458 -6.514  -8.281  3.469  -1.755 0.163  H14 A1I16 52 
A1I16 H17 H19 H 0 1 N N N N N N -37.568 -4.287  -11.258 6.591  0.955  -0.932 H17 A1I16 53 
# 
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 
A1I16 C1  C2  SING N N 1  
A1I16 C2  C8  DOUB Y N 2  
A1I16 C2  N3  SING Y N 3  
A1I16 N3  C4  DOUB Y N 4  
A1I16 C4  N5  SING Y N 5  
A1I16 N5  C6  DOUB Y N 6  
A1I16 C6  C7  SING N N 7  
A1I16 C6  C8  SING Y N 8  
A1I16 C8  C9  SING N N 9  
A1I16 C9  C34 DOUB Y N 10 
A1I16 C9  C10 SING Y N 11 
A1I16 C10 C11 DOUB Y N 12 
A1I16 C11 C12 SING Y N 13 
A1I16 C12 C13 SING N N 14 
A1I16 C12 N33 DOUB Y N 15 
A1I16 C13 N14 SING N N 16 
A1I16 N14 N32 DOUB Y N 17 
A1I16 N14 C15 SING Y N 18 
A1I16 C15 C16 DOUB Y N 19 
A1I16 C16 N17 SING N N 20 
A1I16 C16 O31 SING Y N 21 
A1I16 N17 C18 SING N N 22 
A1I16 C18 O19 DOUB N N 23 
A1I16 C18 N20 SING N N 24 
A1I16 N20 C21 SING N N 25 
A1I16 C21 C26 DOUB Y N 26 
A1I16 C21 C22 SING Y N 27 
A1I16 C22 C23 DOUB Y N 28 
A1I16 C23 C24 SING Y N 29 
A1I16 C24 C25 DOUB Y N 30 
A1I16 C25 C26 SING Y N 31 
A1I16 C25 C27 SING N N 32 
A1I16 C27 F28 SING N N 33 
A1I16 C27 F29 SING N N 34 
A1I16 C27 F30 SING N N 35 
A1I16 O31 N32 SING Y N 36 
A1I16 N33 C34 SING Y N 37 
A1I16 C1  H1  SING N N 38 
A1I16 C1  H2  SING N N 39 
A1I16 C1  H3  SING N N 40 
A1I16 C4  H4  SING N N 41 
A1I16 C7  H7  SING N N 42 
A1I16 C7  H5  SING N N 43 
A1I16 C7  H6  SING N N 44 
A1I16 C11 H9  SING N N 45 
A1I16 C15 H12 SING N N 46 
A1I16 C23 H15 SING N N 47 
A1I16 C24 H16 SING N N 48 
A1I16 C34 H18 SING N N 49 
A1I16 C10 H8  SING N N 50 
A1I16 C13 H11 SING N N 51 
A1I16 C13 H10 SING N N 52 
A1I16 N17 H19 SING N N 53 
A1I16 N20 H13 SING N N 54 
A1I16 C22 H14 SING N N 55 
A1I16 C26 H17 SING N N 56 
# 
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 
A1I16 InChI            InChI                1.06  "InChI=1S/C22H18F3N7O2/c1-13-20(14(2)28-12-27-13)15-6-7-18(26-9-15)10-32-11-19(34-31-32)30-21(33)29-17-5-3-4-16(8-17)22(23,24)25/h3-9,11-12H,10H2,1-2H3,(H-,29,30,31,33)/p+1" 
A1I16 InChIKey         InChI                1.06  JJQASPUODGTFMB-UHFFFAOYSA-O                                                                                                                                                   
A1I16 SMILES_CANONICAL CACTVS               3.385 "Cc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2"                                                                                                                
A1I16 SMILES           CACTVS               3.385 "Cc1ncnc(C)c1c2ccc(C[n+]3cc(NC(=O)Nc4cccc(c4)C(F)(F)F)on3)nc2"                                                                                                                
A1I16 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(ncn1)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)Nc4cccc(c4)C(F)(F)F"                                                                                                              
A1I16 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(ncn1)C)c2ccc(nc2)C[n+]3cc(on3)NC(=O)Nc4cccc(c4)C(F)(F)F"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1I16 
_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-[[5-(4,6-dimethylpyrimidin-5-yl)pyridin-2-yl]methyl]-1,2,3-oxadiazol-3-ium-5-yl]-3-[3-(trifluoromethyl)phenyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I16 "Create component" 2025-02-17 PDBE 
A1I16 "Initial release"  2025-12-03 RCSB 
# 
