data_A1JN2
# 
_chem_comp.id                                    A1JN2 
_chem_comp.name                                  "methyl (5~{R})-5-[4-cyano-2-[2-(trimethyl-$l^{4}-azanyl)ethyl]phenyl]-7-methyl-3-oxidanylidene-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H28 F3 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2025-08-28 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        541.545 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JN2 
_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        9SI4 
_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 
A1JN2 C1  C1  C 0 1 N N N N N N 100.414 -20.238 4.057  -1.620 1.942  -1.190 C1  A1JN2 1  
A1JN2 C2  C2  C 0 1 N N N N N N 100.994 -21.425 3.446  -0.719 1.207  -0.387 C2  A1JN2 2  
A1JN2 C3  C3  C 0 1 N N N N N N 100.643 -21.822 2.101  0.595  1.202  -0.700 C3  A1JN2 3  
A1JN2 C4  C4  C 0 1 N N N N N N 99.748  -21.044 1.231  1.080  1.951  -1.915 C4  A1JN2 4  
A1JN2 C5  C5  C 0 1 Y N N N N N 100.775 -23.499 0.318  2.668  -0.052 -0.432 C5  A1JN2 5  
A1JN2 C6  C6  C 0 1 Y N N N N N 101.487 -23.314 -0.857 2.589  -1.092 -1.349 C6  A1JN2 6  
A1JN2 C7  C7  C 0 1 Y N N N N N 101.054 -23.843 -2.056 3.745  -1.649 -1.861 C7  A1JN2 7  
A1JN2 C8  C8  C 0 1 Y N N N N N 99.870  -24.589 -2.088 4.979  -1.173 -1.459 C8  A1JN2 8  
A1JN2 C9  C9  C 0 1 Y N N N N N 99.152  -24.787 -0.908 5.061  -0.138 -0.545 C9  A1JN2 9  
A1JN2 C10 C10 C 0 1 Y N N N N N 99.583  -24.248 0.288  3.909  0.427  -0.035 C10 A1JN2 10 
A1JN2 C12 C11 C 0 1 N N N N N N 102.308 -23.570 2.173  1.162  0.426  1.440  C12 A1JN2 11 
A1JN2 C15 C12 C 0 1 Y N N N N N 101.221 -23.056 5.280  -1.605 -0.960 0.403  C15 A1JN2 12 
A1JN2 C20 C13 C 0 1 Y N N N N N 101.431 -22.975 6.645  -2.931 -1.356 0.398  C20 A1JN2 13 
A1JN2 C19 C14 C 0 1 Y N N N N N 100.698 -23.825 7.500  -3.269 -2.639 0.022  C19 A1JN2 14 
A1JN2 C18 C15 C 0 1 Y N N N N N 99.788  -24.756 7.001  -2.270 -3.539 -0.355 C18 A1JN2 15 
A1JN2 C17 C16 C 0 1 Y N N N N N 99.564  -24.829 5.636  -0.934 -3.133 -0.348 C17 A1JN2 16 
A1JN2 C16 C17 C 0 1 Y N N N N N 100.259 -24.006 4.780  -0.610 -1.847 0.031  C16 A1JN2 17 
A1JN2 N5  N1  N 0 1 N N N N N N 98.688  -26.472 8.586  -2.887 -5.931 -1.057 N5  A1JN2 18 
A1JN2 C26 C18 C 0 1 N N N N N N 99.144  -25.682 7.887  -2.614 -4.873 -0.747 C26 A1JN2 19 
A1JN2 C21 C19 C 0 1 N N N N N N 102.431 -22.085 7.343  -4.007 -0.384 0.805  C21 A1JN2 20 
A1JN2 C22 C20 C 0 1 N N N N N N 103.619 -22.926 7.769  -4.464 0.414  -0.418 C22 A1JN2 21 
A1JN2 N4  N2  N 1 1 N N N N N N 104.772 -22.114 8.299  -5.565 1.308  -0.037 N4  A1JN2 22 
A1JN2 C25 C21 C 0 1 N N N N N N 104.363 -21.225 9.421  -6.651 0.521  0.562  C25 A1JN2 23 
A1JN2 C24 C22 C 0 1 N N N N N N 105.789 -23.113 8.750  -5.080 2.294  0.938  C24 A1JN2 24 
A1JN2 C23 C23 C 0 1 N N N N N N 105.412 -21.346 7.188  -6.065 2.005  -1.230 C23 A1JN2 25 
A1JN2 C14 C24 C 0 1 N N R N N N 101.890 -22.284 4.138  -1.243 0.445  0.810  C14 A1JN2 26 
A1JN2 O1  O1  O 0 1 N N N N N N 99.721  -19.407 3.487  -2.089 2.987  -0.777 O1  A1JN2 27 
A1JN2 O   O2  O 0 1 N N N N N N 100.758 -20.172 5.353  -1.955 1.490  -2.416 O   A1JN2 28 
A1JN2 C   C25 C 0 1 N N N N N N 100.166 -19.076 6.072  -2.769 2.343  -3.223 C   A1JN2 29 
A1JN2 N3  N3  N 0 1 N N N N N N 102.678 -23.134 3.430  -0.177 0.412  1.819  N3  A1JN2 30 
A1JN2 C13 C26 C 0 1 N N N N N N 103.797 -23.876 3.720  -0.236 0.353  3.149  C13 A1JN2 31 
A1JN2 O2  O3  O 0 1 N N N N N N 104.464 -23.759 4.762  -1.249 0.338  3.826  O2  A1JN2 32 
A1JN2 N2  N4  N 0 1 N N N N N N 104.010 -24.685 2.668  1.036  0.310  3.610  N2  A1JN2 33 
A1JN2 N1  N5  N 0 1 N N N N N N 103.071 -24.498 1.687  1.891  0.361  2.495  N1  A1JN2 34 
A1JN2 N   N6  N 0 1 N N N N N N 101.239 -22.937 1.551  1.498  0.514  0.088  N   A1JN2 35 
A1JN2 C11 C27 C 0 1 N N N N N N 97.956  -25.689 -0.930 6.409  0.377  -0.110 C11 A1JN2 36 
A1JN2 F2  F1  F 0 1 N N N N N N 98.338  -26.979 -0.944 6.518  1.732  -0.438 F2  A1JN2 37 
A1JN2 F1  F2  F 0 1 N N N N N N 97.197  -25.505 -2.019 6.544  0.219  1.273  F1  A1JN2 38 
A1JN2 F   F3  F 0 1 N N N N N N 97.173  -25.547 0.146  7.416  -0.343 -0.762 F   A1JN2 39 
A1JN2 H1  H1  H 0 1 N N N N N N 99.344  -20.188 1.792  1.380  2.958  -1.625 H1  A1JN2 40 
A1JN2 H2  H2  H 0 1 N N N N N N 100.311 -20.678 0.359  1.933  1.428  -2.348 H2  A1JN2 41 
A1JN2 H3  H3  H 0 1 N N N N N N 98.920  -21.684 0.891  0.277  2.008  -2.650 H3  A1JN2 42 
A1JN2 H4  H4  H 0 1 N N N N N N 102.403 -22.742 -0.834 1.625  -1.464 -1.663 H4  A1JN2 43 
A1JN2 H5  H5  H 0 1 N N N N N N 101.623 -23.683 -2.960 3.684  -2.457 -2.574 H5  A1JN2 44 
A1JN2 H6  H6  H 0 1 N N N N N N 99.515  -25.008 -3.018 5.882  -1.610 -1.860 H6  A1JN2 45 
A1JN2 H7  H7  H 0 1 N N N N N N 99.011  -24.399 1.192  3.974  1.235  0.679  H7  A1JN2 46 
A1JN2 H8  H8  H 0 1 N N N N N N 100.845 -23.753 8.567  -4.304 -2.947 0.019  H8  A1JN2 47 
A1JN2 H9  H9  H 0 1 N N N N N N 98.844  -25.532 5.244  -0.157 -3.824 -0.639 H9  A1JN2 48 
A1JN2 H10 H10 H 0 1 N N N N N N 100.081 -24.073 3.717  0.423  -1.531 0.037  H10 A1JN2 49 
A1JN2 H11 H11 H 0 1 N N N N N N 102.765 -21.294 6.655  -4.854 -0.931 1.219  H11 A1JN2 50 
A1JN2 H12 H12 H 0 1 N N N N N N 101.965 -21.628 8.228  -3.614 0.300  1.558  H12 A1JN2 51 
A1JN2 H13 H13 H 0 1 N N N N N N 103.290 -23.619 8.557  -3.631 1.005  -0.799 H13 A1JN2 52 
A1JN2 H14 H14 H 0 1 N N N N N N 103.969 -23.500 6.898  -4.805 -0.273 -1.193 H14 A1JN2 53 
A1JN2 H15 H15 H 0 1 N N N N N N 103.898 -21.827 10.216 -6.280 0.004  1.447  H15 A1JN2 54 
A1JN2 H16 H16 H 0 1 N N N N N N 105.248 -20.710 9.822  -7.468 1.184  0.845  H16 A1JN2 55 
A1JN2 H17 H17 H 0 1 N N N N N N 103.641 -20.481 9.054  -7.011 -0.211 -0.162 H17 A1JN2 56 
A1JN2 H18 H18 H 0 1 N N N N N N 105.374 -23.714 9.573  -4.261 2.866  0.500  H18 A1JN2 57 
A1JN2 H19 H19 H 0 1 N N N N N N 106.052 -23.773 7.910  -5.892 2.969  1.207  H19 A1JN2 58 
A1JN2 H20 H20 H 0 1 N N N N N N 106.690 -22.587 9.098  -4.726 1.778  1.831  H20 A1JN2 59 
A1JN2 H21 H21 H 0 1 N N N N N N 106.252 -20.757 7.585  -6.456 1.275  -1.939 H21 A1JN2 60 
A1JN2 H22 H22 H 0 1 N N N N N N 105.783 -22.046 6.425  -6.860 2.693  -0.942 H22 A1JN2 61 
A1JN2 H23 H23 H 0 1 N N N N N N 104.672 -20.670 6.736  -5.251 2.562  -1.693 H23 A1JN2 62 
A1JN2 H24 H24 H 0 1 N N N N N N 102.584 -21.605 4.656  -2.121 0.950  1.214  H24 A1JN2 63 
A1JN2 H25 H25 H 0 1 N N N N N N 100.501 -19.100 7.119  -3.045 1.822  -4.140 H25 A1JN2 64 
A1JN2 H26 H26 H 0 1 N N N N N N 100.474 -18.126 5.610  -3.671 2.612  -2.673 H26 A1JN2 65 
A1JN2 H27 H27 H 0 1 N N N N N N 99.070  -19.163 6.036  -2.212 3.247  -3.472 H27 A1JN2 66 
A1JN2 H28 H28 H 0 1 N N N N N N 104.761 -25.342 2.608  1.307  0.255  4.540  H28 A1JN2 67 
# 
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 
A1JN2 C8  C7  DOUB Y N 1  
A1JN2 C8  C9  SING Y N 2  
A1JN2 C7  C6  SING Y N 3  
A1JN2 F1  C11 SING N N 4  
A1JN2 F2  C11 SING N N 5  
A1JN2 C11 C9  SING N N 6  
A1JN2 C11 F   SING N N 7  
A1JN2 C9  C10 DOUB Y N 8  
A1JN2 C6  C5  DOUB Y N 9  
A1JN2 C10 C5  SING Y N 10 
A1JN2 C5  N   SING N N 11 
A1JN2 C4  C3  SING N N 12 
A1JN2 N   C3  SING N N 13 
A1JN2 N   C12 SING N N 14 
A1JN2 N1  C12 DOUB N N 15 
A1JN2 N1  N2  SING N N 16 
A1JN2 C3  C2  DOUB N N 17 
A1JN2 C12 N3  SING N N 18 
A1JN2 N2  C13 SING N N 19 
A1JN2 N3  C13 SING N N 20 
A1JN2 N3  C14 SING N N 21 
A1JN2 C2  C1  SING N N 22 
A1JN2 C2  C14 SING N N 23 
A1JN2 O1  C1  DOUB N N 24 
A1JN2 C13 O2  DOUB N N 25 
A1JN2 C1  O   SING N N 26 
A1JN2 C14 C15 SING N N 27 
A1JN2 C16 C15 DOUB Y N 28 
A1JN2 C16 C17 SING Y N 29 
A1JN2 C15 C20 SING Y N 30 
A1JN2 O   C   SING N N 31 
A1JN2 C17 C18 DOUB Y N 32 
A1JN2 C20 C21 SING N N 33 
A1JN2 C20 C19 DOUB Y N 34 
A1JN2 C18 C19 SING Y N 35 
A1JN2 C18 C26 SING N N 36 
A1JN2 C23 N4  SING N N 37 
A1JN2 C21 C22 SING N N 38 
A1JN2 C22 N4  SING N N 39 
A1JN2 C26 N5  TRIP N N 40 
A1JN2 N4  C24 SING N N 41 
A1JN2 N4  C25 SING N N 42 
A1JN2 C4  H1  SING N N 43 
A1JN2 C4  H2  SING N N 44 
A1JN2 C4  H3  SING N N 45 
A1JN2 C6  H4  SING N N 46 
A1JN2 C7  H5  SING N N 47 
A1JN2 C8  H6  SING N N 48 
A1JN2 C10 H7  SING N N 49 
A1JN2 C19 H8  SING N N 50 
A1JN2 C17 H9  SING N N 51 
A1JN2 C16 H10 SING N N 52 
A1JN2 C21 H11 SING N N 53 
A1JN2 C21 H12 SING N N 54 
A1JN2 C22 H13 SING N N 55 
A1JN2 C22 H14 SING N N 56 
A1JN2 C25 H15 SING N N 57 
A1JN2 C25 H16 SING N N 58 
A1JN2 C25 H17 SING N N 59 
A1JN2 C24 H18 SING N N 60 
A1JN2 C24 H19 SING N N 61 
A1JN2 C24 H20 SING N N 62 
A1JN2 C23 H21 SING N N 63 
A1JN2 C23 H22 SING N N 64 
A1JN2 C23 H23 SING N N 65 
A1JN2 C14 H24 SING N N 66 
A1JN2 C   H25 SING N N 67 
A1JN2 C   H26 SING N N 68 
A1JN2 C   H27 SING N N 69 
A1JN2 N2  H28 SING N N 70 
# 
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 
A1JN2 InChI            InChI                1.06  "InChI=1S/C27H27F3N6O3/c1-16-22(24(37)39-5)23(21-10-9-17(15-31)13-18(21)11-12-36(2,3)4)35-25(32-33-26(35)38)34(16)20-8-6-7-19(14-20)27(28,29)30/h6-10,13-14,23H,11-12H2,1-5H3/p+1/t23-/m1/s1" 
A1JN2 InChIKey         InChI                1.06  IHTRPSMRGYWUIM-HSZRJFAPSA-O                                                                                                                                                                   
A1JN2 SMILES_CANONICAL CACTVS               3.385 "COC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)C3=NNC(=O)N3[C@@H]1c4ccc(cc4CC[N+](C)(C)C)C#N"                                                                                                            
A1JN2 SMILES           CACTVS               3.385 "COC(=O)C1=C(C)N(c2cccc(c2)C(F)(F)F)C3=NNC(=O)N3[CH]1c4ccc(cc4CC[N+](C)(C)C)C#N"                                                                                                              
A1JN2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C([C@H](N2C(=O)NN=C2N1c3cccc(c3)C(F)(F)F)c4ccc(cc4CC[N+](C)(C)C)C#N)C(=O)OC"                                                                                                             
A1JN2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(C(N2C(=O)NN=C2N1c3cccc(c3)C(F)(F)F)c4ccc(cc4CC[N+](C)(C)C)C#N)C(=O)OC"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JN2 
_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-[5-cyano-2-[(5~{R})-6-methoxycarbonyl-7-methyl-3-oxidanylidene-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]ethyl-trimethyl-azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JN2 "Create component" 2025-08-28 PDBE 
A1JN2 "Initial release"  2025-12-10 RCSB 
# 
