data_A1JNC
# 
_chem_comp.id                                    A1JNC 
_chem_comp.name                                  "1-(5-chloranyl-3-methyl-pyridin-2-yl)-5-oxidanyl-3-[(1~{S})-1-phenylethyl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 Cl N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-18 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        410.854 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JNC 
_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        9SEB 
_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 
A1JNC C01  C1  C  0 1 N N N N N N 24.073 -4.890 2.785  3.455  -1.292 -2.341 C01  A1JNC 1  
A1JNC C02  C2  C  0 1 N N S N N N 23.694 -5.393 1.328  2.112  -1.609 -1.682 C02  A1JNC 2  
A1JNC N03  N1  N  0 1 N N N N N N 23.020 -4.260 0.566  1.424  -0.359 -1.349 N03  A1JNC 3  
A1JNC C04  C3  C  0 1 N N N N N N 21.815 -3.608 0.968  0.116  -0.050 -1.944 C04  A1JNC 4  
A1JNC N05  N2  N  0 1 N N N N N N 20.748 -3.446 -0.136 -0.699 0.641  -0.926 N05  A1JNC 5  
A1JNC N06  N3  N  0 1 N N N N N N 21.389 -2.625 -1.206 -0.116 1.777  -0.325 N06  A1JNC 6  
A1JNC C07  C4  C  0 1 N N N N N N 20.599 -1.746 -2.134 -0.863 2.837  0.016  C07  A1JNC 7  
A1JNC C08  C5  C  0 1 N N N N N N 21.128 -1.126 -3.219 -0.312 3.943  0.574  C08  A1JNC 8  
A1JNC C09  C6  C  0 1 N N N N N N 22.561 -1.274 -3.622 1.079  3.987  0.808  C09  A1JNC 9  
A1JNC O10  O1  O  0 1 N N N N N N 23.038 -0.655 -4.542 1.601  4.975  1.303  O10  A1JNC 10 
A1JNC C11  C7  C  0 1 N N N N N N 23.359 -2.207 -2.687 1.882  2.811  0.441  C11  A1JNC 11 
A1JNC C12  C8  C  0 1 N N N N N N 22.795 -2.816 -1.629 1.244  1.741  -0.113 C12  A1JNC 12 
A1JNC C13  C9  C  0 1 N N N N N N 23.480 -3.869 -0.744 1.985  0.519  -0.485 C13  A1JNC 13 
A1JNC O14  O2  O  0 1 N N N N N N 24.486 -4.439 -1.200 3.090  0.307  -0.024 O14  A1JNC 14 
A1JNC O15  O3  O  0 1 N N N N N N 24.679 -2.281 -2.981 3.223  2.792  0.646  O15  A1JNC 15 
A1JNC C16  C10 C  0 1 Y N N N N N 20.117 -4.747 -0.559 -1.970 0.197  -0.578 C16  A1JNC 16 
A1JNC N17  N4  N  0 1 Y N N N N N 20.535 -5.245 -1.751 -3.013 0.556  -1.311 N17  A1JNC 17 
A1JNC C18  C11 C  0 1 Y N N N N N 19.981 -6.342 -2.297 -4.236 0.157  -1.017 C18  A1JNC 18 
A1JNC C19  C12 C  0 1 Y N N N N N 18.939 -6.994 -1.613 -4.472 -0.655 0.076  C19  A1JNC 19 
A1JNC C20  C13 C  0 1 Y N N N N N 18.467 -6.526 -0.374 -3.405 -1.054 0.870  C20  A1JNC 20 
A1JNC C21  C14 C  0 1 Y N N N N N 19.040 -5.354 0.201  -2.134 -0.624 0.533  C21  A1JNC 21 
A1JNC C22  C15 C  0 1 N N N N N N 18.587 -4.798 1.546  -0.943 -1.034 1.360  C22  A1JNC 22 
A1JNC CL23 CL1 CL 0 0 N N N N N N 18.304 -8.482 -2.394 -6.087 -1.172 0.452  CL23 A1JNC 23 
A1JNC C24  C16 C  0 1 Y N N N N N 22.696 -6.617 1.368  2.344  -2.405 -0.424 C24  A1JNC 24 
A1JNC C25  C17 C  0 1 Y N N N N N 22.426 -7.361 0.197  1.341  -3.213 0.078  C25  A1JNC 25 
A1JNC C26  C18 C  0 1 Y N N N N N 21.532 -8.456 0.201  1.555  -3.944 1.232  C26  A1JNC 26 
A1JNC C27  C19 C  0 1 Y N N N N N 20.814 -8.757 1.376  2.772  -3.867 1.883  C27  A1JNC 27 
A1JNC C28  C20 C  0 1 Y N N N N N 20.963 -7.950 2.518  3.775  -3.060 1.381  C28  A1JNC 28 
A1JNC C29  C21 C  0 1 Y N N N N N 21.903 -6.898 2.527  3.563  -2.333 0.224  C29  A1JNC 29 
A1JNC H011 H1  H  0 0 N N N N N N 24.560 -5.705 3.340  3.287  -0.716 -3.251 H011 A1JNC 30 
A1JNC H012 H2  H  0 0 N N N N N N 24.761 -4.035 2.710  4.070  -0.712 -1.652 H012 A1JNC 31 
A1JNC H013 H3  H  0 0 N N N N N N 23.160 -4.581 3.315  3.967  -2.222 -2.589 H013 A1JNC 32 
A1JNC H021 H4  H  0 0 N N N N N N 24.613 -5.697 0.806  1.497  -2.189 -2.371 H021 A1JNC 33 
A1JNC H041 H5  H  0 0 N N N N N N 22.078 -2.605 1.335  0.250  0.598  -2.810 H041 A1JNC 34 
A1JNC H042 H6  H  0 0 N N N N N N 21.370 -4.193 1.787  -0.377 -0.973 -2.247 H042 A1JNC 35 
A1JNC H071 H7  H  0 0 N N N N N N 19.550 -1.599 -1.925 -1.928 2.810  -0.159 H071 A1JNC 36 
A1JNC H081 H8  H  0 0 N N N N N N 20.486 -0.498 -3.818 -0.935 4.785  0.839  H081 A1JNC 37 
A1JNC H151 H9  H  0 0 N N N N N N 24.868 -1.729 -3.730 3.571  3.601  1.043  H151 A1JNC 38 
A1JNC H181 H10 H  0 0 N N N N N N 20.331 -6.717 -3.247 -5.063 0.469  -1.637 H181 A1JNC 39 
A1JNC H201 H11 H  0 0 N N N N N N 17.675 -7.051 0.139  -3.562 -1.689 1.730  H201 A1JNC 40 
A1JNC H221 H12 H  0 0 N N N N N N 17.780 -4.067 1.388  -0.731 -0.262 2.099  H221 A1JNC 41 
A1JNC H223 H13 H  0 0 N N N N N N 18.219 -5.620 2.177  -1.161 -1.973 1.869  H223 A1JNC 42 
A1JNC H222 H14 H  0 0 N N N N N N 19.435 -4.306 2.044  -0.077 -1.165 0.712  H222 A1JNC 43 
A1JNC H251 H15 H  0 0 N N N N N N 22.916 -7.086 -0.725 0.391  -3.273 -0.431 H251 A1JNC 44 
A1JNC H261 H16 H  0 0 N N N N N N 21.400 -9.056 -0.687 0.771  -4.575 1.624  H261 A1JNC 45 
A1JNC H271 H17 H  0 0 N N N N N N 20.149 -9.608 1.399  2.938  -4.438 2.785  H271 A1JNC 46 
A1JNC H281 H18 H  0 0 N N N N N N 20.356 -8.136 3.391  4.725  -3.000 1.890  H281 A1JNC 47 
A1JNC H291 H19 H  0 0 N N N N N N 22.026 -6.299 3.417  4.348  -1.705 -0.170 H291 A1JNC 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 
A1JNC O10  C09  DOUB N N 1  
A1JNC C09  C08  SING N N 2  
A1JNC C09  C11  SING N N 3  
A1JNC C08  C07  DOUB N N 4  
A1JNC O15  C11  SING N N 5  
A1JNC C11  C12  DOUB N N 6  
A1JNC CL23 C19  SING N N 7  
A1JNC C18  N17  DOUB Y N 8  
A1JNC C18  C19  SING Y N 9  
A1JNC C07  N06  SING N N 10 
A1JNC N17  C16  SING Y N 11 
A1JNC C12  N06  SING N N 12 
A1JNC C12  C13  SING N N 13 
A1JNC C19  C20  DOUB Y N 14 
A1JNC N06  N05  SING N N 15 
A1JNC O14  C13  DOUB N N 16 
A1JNC C13  N03  SING N N 17 
A1JNC C16  N05  SING N N 18 
A1JNC C16  C21  DOUB Y N 19 
A1JNC C20  C21  SING Y N 20 
A1JNC N05  C04  SING N N 21 
A1JNC C25  C26  DOUB Y N 22 
A1JNC C25  C24  SING Y N 23 
A1JNC C21  C22  SING N N 24 
A1JNC C26  C27  SING Y N 25 
A1JNC N03  C04  SING N N 26 
A1JNC N03  C02  SING N N 27 
A1JNC C02  C24  SING N N 28 
A1JNC C02  C01  SING N N 29 
A1JNC C24  C29  DOUB Y N 30 
A1JNC C27  C28  DOUB Y N 31 
A1JNC C28  C29  SING Y N 32 
A1JNC C01  H011 SING N N 33 
A1JNC C01  H012 SING N N 34 
A1JNC C01  H013 SING N N 35 
A1JNC C02  H021 SING N N 36 
A1JNC C04  H041 SING N N 37 
A1JNC C04  H042 SING N N 38 
A1JNC C07  H071 SING N N 39 
A1JNC C08  H081 SING N N 40 
A1JNC O15  H151 SING N N 41 
A1JNC C18  H181 SING N N 42 
A1JNC C20  H201 SING N N 43 
A1JNC C22  H221 SING N N 44 
A1JNC C22  H223 SING N N 45 
A1JNC C22  H222 SING N N 46 
A1JNC C25  H251 SING N N 47 
A1JNC C26  H261 SING N N 48 
A1JNC C27  H271 SING N N 49 
A1JNC C28  H281 SING N N 50 
A1JNC C29  H291 SING N N 51 
# 
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 
A1JNC InChI            InChI                1.06  "InChI=1S/C21H19ClN4O3/c1-13-10-16(22)11-23-20(13)26-12-24(14(2)15-6-4-3-5-7-15)21(29)18-19(28)17(27)8-9-25(18)26/h3-11,14,28H,12H2,1-2H3/t14-/m0/s1" 
A1JNC InChIKey         InChI                1.06  PABWYWJUARAIGO-AWEZNQCLSA-N                                                                                                                           
A1JNC SMILES_CANONICAL CACTVS               3.385 "C[C@H](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)cc3C)c4ccccc4"                                                                                            
A1JNC SMILES           CACTVS               3.385 "C[CH](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)cc3C)c4ccccc4"                                                                                             
A1JNC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1N2CN(C(=O)C3=C(C(=O)C=CN32)O)[C@@H](C)c4ccccc4)Cl"                                                                                         
A1JNC SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1N2CN(C(=O)C3=C(C(=O)C=CN32)O)C(C)c4ccccc4)Cl"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JNC 
_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-(5-chloranyl-3-methyl-pyridin-2-yl)-5-oxidanyl-3-[(1~{S})-1-phenylethyl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JNC "Create component" 2025-08-18 PDBE 
A1JNC "Initial release"  2025-12-17 RCSB 
# 
