data_A1JO0
# 
_chem_comp.id                                    A1JO0 
_chem_comp.name                                  "1-(4-chloranyl-2,7-naphthyridin-1-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                               "C23 H18 Cl N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-10 
_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                        447.874 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JO0 
_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        9SMO 
_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 
A1JO0 C1  C1  C  0 1 N N N N N N 22.501 -3.062 -1.494 1.669  -1.746 0.036  C1  A1JO0 1  
A1JO0 C2  C2  C  0 1 N N N N N N 23.063 -2.368 -2.527 2.387  -2.680 -0.651 C2  A1JO0 2  
A1JO0 C3  C3  C  0 1 N N N N N N 22.315 -1.486 -3.312 1.697  -3.904 -1.088 C3  A1JO0 3  
A1JO0 C4  C4  C  0 1 N N N N N N 20.960 -1.332 -3.072 0.327  -4.042 -0.781 C4  A1JO0 4  
A1JO0 C5  C5  C  0 1 N N N N N N 20.389 -2.049 -2.089 -0.307 -3.063 -0.091 C5  A1JO0 5  
A1JO0 C6  C6  C  0 1 N N N N N N 21.383 -3.798 0.855  0.471  -0.277 2.093  C6  A1JO0 6  
A1JO0 C7  C7  C  0 1 N N S N N N 23.252 -5.475 1.261  2.259  1.522  1.882  C7  A1JO0 7  
A1JO0 C8  C8  C  0 1 Y N N N N N 22.321 -6.680 1.328  2.367  2.437  0.689  C8  A1JO0 8  
A1JO0 C11 C9  C  0 1 Y N N N N N 20.543 -8.825 1.377  2.565  4.115  -1.499 C11 A1JO0 9  
A1JO0 C12 C10 C  0 1 Y N N N N N 20.654 -7.998 2.468  3.687  3.459  -1.027 C12 A1JO0 10 
A1JO0 C15 C11 C  0 1 Y N N N N N 19.922 -4.847 -0.793 -1.653 -0.637 0.823  C15 A1JO0 11 
A1JO0 C16 C12 C  0 1 Y N N N N N 19.742 -6.422 -2.514 -3.895 -0.930 1.358  C16 A1JO0 12 
A1JO0 C17 C13 C  0 1 Y N N N N N 18.803 -7.141 -1.799 -4.321 -0.042 0.416  C17 A1JO0 13 
A1JO0 C18 C14 C  0 1 Y N N N N N 18.371 -6.729 -0.509 -3.363 0.598  -0.389 C18 A1JO0 14 
A1JO0 C19 C15 C  0 1 Y N N N N N 18.940 -5.531 0.028  -1.992 0.294  -0.182 C19 A1JO0 15 
A1JO0 C21 C16 C  0 1 Y N N N N N 17.074 -6.924 1.496  -2.691 2.093  -2.113 C21 A1JO0 16 
A1JO0 CL  CL1 CL 0 0 N N N N N N 18.152 -8.593 -2.497 -6.013 0.287  0.211  CL  A1JO0 17 
A1JO0 N3  N1  N  0 1 Y N N N N N 20.302 -5.302 -2.055 -2.609 -1.202 1.537  N3  A1JO0 18 
A1JO0 C22 C17 C  0 1 Y N N N N N 17.410 -7.414 0.273  -3.697 1.528  -1.386 C22 A1JO0 19 
A1JO0 N4  N2  N  0 1 Y N N N N N 17.595 -5.813 2.031  -1.419 1.787  -1.901 N4  A1JO0 20 
A1JO0 C20 C18 C  0 1 Y N N N N N 18.491 -5.150 1.315  -1.035 0.929  -0.982 C20 A1JO0 21 
A1JO0 N1  N3  N  0 1 N N N N N N 20.513 -3.657 -0.313 -0.327 -0.959 1.055  N1  A1JO0 22 
A1JO0 N   N4  N  0 1 N N N N N N 21.142 -2.869 -1.313 0.337  -1.959 0.313  N   A1JO0 23 
A1JO0 O2  O1  O  0 1 N N N N N N 22.859 -0.839 -4.207 2.294  -4.776 -1.701 O2  A1JO0 24 
A1JO0 O1  O2  O  0 1 N N N N N N 24.371 -2.489 -2.782 3.701  -2.486 -0.923 O1  A1JO0 25 
A1JO0 N2  N5  N  0 1 N N N N N N 22.642 -4.410 0.428  1.695  0.237  1.462  N2  A1JO0 26 
A1JO0 C   C19 C  0 1 N N N N N N 23.231 -4.033 -0.731 2.296  -0.488 0.491  C   A1JO0 27 
A1JO0 O   O3  O  0 1 N N N N N N 24.261 -4.568 -1.116 3.341  -0.109 -0.002 O   A1JO0 28 
A1JO0 C14 C20 C  0 1 N N N N N N 23.683 -4.921 2.616  3.649  1.298  2.480  C14 A1JO0 29 
A1JO0 C13 C21 C  0 1 Y N N N N N 21.524 -6.922 2.441  3.588  2.620  0.067  C13 A1JO0 30 
A1JO0 C10 C22 C  0 1 Y N N N N N 21.288 -8.571 0.247  1.343  3.927  -0.880 C10 A1JO0 31 
A1JO0 C9  C23 C  0 1 Y N N N N N 22.160 -7.495 0.215  1.244  3.088  0.214  C9  A1JO0 32 
A1JO0 H1  H1  H  0 1 N N N N N N 20.372 -0.647 -3.665 -0.214 -4.923 -1.094 H1  A1JO0 33 
A1JO0 H2  H2  H  0 1 N N N N N N 19.326 -1.972 -1.916 -1.356 -3.174 0.139  H2  A1JO0 34 
A1JO0 H3  H3  H  0 1 N N N N N N 21.581 -2.808 1.291  -0.102 0.550  2.513  H3  A1JO0 35 
A1JO0 H4  H4  H  0 1 N N N N N N 20.895 -4.438 1.605  0.730  -0.984 2.881  H4  A1JO0 36 
A1JO0 H5  H5  H  0 1 N N N N N N 24.167 -5.808 0.748  1.610  1.976  2.631  H5  A1JO0 37 
A1JO0 H6  H6  H  0 1 N N N N N N 19.873 -9.672 1.405  2.643  4.773  -2.351 H6  A1JO0 38 
A1JO0 H7  H7  H  0 1 N N N N N N 20.060 -8.188 3.350  4.641  3.606  -1.510 H7  A1JO0 39 
A1JO0 H8  H8  H  0 1 N N N N N N 20.036 -6.783 -3.488 -4.626 -1.428 1.977  H8  A1JO0 40 
A1JO0 H9  H9  H  0 1 N N N N N N 16.339 -7.466 2.073  -2.938 2.806  -2.885 H9  A1JO0 41 
A1JO0 H10 H10 H  0 1 N N N N N N 16.948 -8.317 -0.098 -4.728 1.791  -1.574 H10 A1JO0 42 
A1JO0 H11 H11 H  0 1 N N N N N N 18.910 -4.252 1.745  0.014  0.715  -0.844 H11 A1JO0 43 
A1JO0 H12 H12 H  0 1 N N N N N N 24.608 -1.918 -3.503 4.112  -3.211 -1.414 H12 A1JO0 44 
A1JO0 H13 H13 H  0 1 N N N N N N 24.132 -5.726 3.216  4.069  2.254  2.793  H13 A1JO0 45 
A1JO0 H14 H14 H  0 1 N N N N N N 24.422 -4.120 2.466  3.571  0.636  3.343  H14 A1JO0 46 
A1JO0 H15 H15 H  0 1 N N N N N N 22.806 -4.517 3.143  4.298  0.843  1.732  H15 A1JO0 47 
A1JO0 H16 H16 H  0 1 N N N N N N 21.584 -6.263 3.294  4.464  2.108  0.436  H16 A1JO0 48 
A1JO0 H17 H17 H  0 1 N N N N N N 21.192 -9.212 -0.617 0.467  4.439  -1.249 H17 A1JO0 49 
A1JO0 H18 H18 H  0 1 N N N N N N 22.720 -7.288 -0.685 0.290  2.941  0.697  H18 A1JO0 50 
# 
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 
A1JO0 O2  C3  DOUB N N 1  
A1JO0 C3  C4  SING N N 2  
A1JO0 C3  C2  SING N N 3  
A1JO0 C4  C5  DOUB N N 4  
A1JO0 O1  C2  SING N N 5  
A1JO0 C2  C1  DOUB N N 6  
A1JO0 C16 N3  DOUB Y N 7  
A1JO0 C16 C17 SING Y N 8  
A1JO0 CL  C17 SING N N 9  
A1JO0 C5  N   SING N N 10 
A1JO0 N3  C15 SING Y N 11 
A1JO0 C17 C18 DOUB Y N 12 
A1JO0 C1  N   SING N N 13 
A1JO0 C1  C   SING N N 14 
A1JO0 N   N1  SING N N 15 
A1JO0 O   C   DOUB N N 16 
A1JO0 C15 N1  SING N N 17 
A1JO0 C15 C19 DOUB Y N 18 
A1JO0 C   N2  SING N N 19 
A1JO0 C18 C19 SING Y N 20 
A1JO0 C18 C22 SING Y N 21 
A1JO0 N1  C6  SING N N 22 
A1JO0 C19 C20 SING Y N 23 
A1JO0 C9  C10 DOUB Y N 24 
A1JO0 C9  C8  SING Y N 25 
A1JO0 C10 C11 SING Y N 26 
A1JO0 C22 C21 DOUB Y N 27 
A1JO0 N2  C6  SING N N 28 
A1JO0 N2  C7  SING N N 29 
A1JO0 C7  C8  SING N N 30 
A1JO0 C7  C14 SING N N 31 
A1JO0 C20 N4  DOUB Y N 32 
A1JO0 C8  C13 DOUB Y N 33 
A1JO0 C11 C12 DOUB Y N 34 
A1JO0 C21 N4  SING Y N 35 
A1JO0 C13 C12 SING Y N 36 
A1JO0 C4  H1  SING N N 37 
A1JO0 C5  H2  SING N N 38 
A1JO0 C6  H3  SING N N 39 
A1JO0 C6  H4  SING N N 40 
A1JO0 C7  H5  SING N N 41 
A1JO0 C11 H6  SING N N 42 
A1JO0 C12 H7  SING N N 43 
A1JO0 C16 H8  SING N N 44 
A1JO0 C21 H9  SING N N 45 
A1JO0 C22 H10 SING N N 46 
A1JO0 C20 H11 SING N N 47 
A1JO0 O1  H12 SING N N 48 
A1JO0 C14 H13 SING N N 49 
A1JO0 C14 H14 SING N N 50 
A1JO0 C14 H15 SING N N 51 
A1JO0 C13 H16 SING N N 52 
A1JO0 C10 H17 SING N N 53 
A1JO0 C9  H18 SING N N 54 
# 
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 
A1JO0 InChI            InChI                1.06  "InChI=1S/C23H18ClN5O3/c1-14(15-5-3-2-4-6-15)27-13-29(28-10-8-19(30)21(31)20(28)23(27)32)22-17-11-25-9-7-16(17)18(24)12-26-22/h2-12,14,31H,13H2,1H3/t14-/m0/s1" 
A1JO0 InChIKey         InChI                1.06  BFMWIVWPPKENIN-AWEZNQCLSA-N                                                                                                                                     
A1JO0 SMILES_CANONICAL CACTVS               3.385 "C[C@H](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)c4ccncc34)c5ccccc5"                                                                                                 
A1JO0 SMILES           CACTVS               3.385 "C[CH](N1CN(N2C=CC(=O)C(=C2C1=O)O)c3ncc(Cl)c4ccncc34)c5ccccc5"                                                                                                  
A1JO0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)N2CN(N3C=CC(=O)C(=C3C2=O)O)c4c5cnccc5c(cn4)Cl"                                                                                                
A1JO0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)N2CN(N3C=CC(=O)C(=C3C2=O)O)c4c5cnccc5c(cn4)Cl"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1JO0 
_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-(4-chloranyl-2,7-naphthyridin-1-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 
A1JO0 "Create component" 2025-09-10 PDBE 
A1JO0 "Initial release"  2025-12-17 RCSB 
# 
