data_A1EJW
# 
_chem_comp.id                                    A1EJW 
_chem_comp.name                                  "3-azanyl-7-chloranyl-4-(2-methyl-5-oxidanyl-phenyl)-1H-1,5-naphthyridin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-17 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        301.728 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJW 
_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        9LGL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EJW C10  C1  C  0 1 N N N N N N 21.346 -18.717 8.026  0.576  -0.670 -0.074 C10  A1EJW 1  
A1EJW C13  C2  C  0 1 Y N N N N N 21.822 -17.357 7.640  1.792  0.158  0.078  C13  A1EJW 2  
A1EJW C15  C3  C  0 1 Y N N N N N 23.052 -15.908 6.177  3.650  0.902  1.410  C15  A1EJW 3  
A1EJW C16  C4  C  0 1 Y N N N N N 22.714 -14.812 6.946  4.072  1.709  0.369  C16  A1EJW 4  
A1EJW C17  C5  C  0 1 Y N N N N N 21.925 -14.981 8.070  3.355  1.750  -0.819 C17  A1EJW 5  
A1EJW C18  C6  C  0 1 Y N N N N N 21.480 -16.248 8.417  2.216  0.977  -0.969 C18  A1EJW 6  
A1EJW C21  C7  C  0 1 N N N N N N 23.025 -18.353 5.620  2.059  -0.751 2.407  C21  A1EJW 7  
A1EJW C1   C8  C  0 1 Y N N N N N 18.222 -18.945 6.166  -2.083 1.819  0.226  C1   A1EJW 8  
A1EJW C14  C9  C  0 1 Y N N N N N 22.624 -17.196 6.496  2.516  0.127  1.271  C14  A1EJW 9  
A1EJW C2   C10 C  0 1 Y N N N N N 17.759 -20.204 6.507  -3.246 1.074  0.081  C2   A1EJW 10 
A1EJW C3   C11 C  0 1 Y N N N N N 18.486 -21.000 7.368  -3.161 -0.292 -0.122 C3   A1EJW 11 
A1EJW C4   C12 C  0 1 Y N N N N N 19.681 -20.494 7.868  -1.896 -0.876 -0.174 C4   A1EJW 12 
A1EJW C5   C13 C  0 1 Y N N N N N 20.093 -19.202 7.478  -0.764 -0.059 -0.020 C5   A1EJW 13 
A1EJW C8   C14 C  0 1 N N N N N N 21.640 -20.850 9.288  -0.554 -2.822 -0.423 C8   A1EJW 14 
A1EJW C9   C15 C  0 1 N N N N N N 22.074 -19.522 8.894  0.670  -2.035 -0.276 C9   A1EJW 15 
A1EJW N12  N1  N  0 1 N N N N N N 23.244 -19.112 9.428  1.917  -2.653 -0.340 N12  A1EJW 16 
A1EJW N6   N2  N  0 1 Y N N N N N 19.369 -18.444 6.638  -0.899 1.250  0.173  N6   A1EJW 17 
A1EJW N7   N3  N  0 1 N N N N N N 20.463 -21.249 8.743  -1.762 -2.234 -0.374 N7   A1EJW 18 
A1EJW O11  O1  O  0 1 N N N N N N 22.255 -21.592 10.051 -0.477 -4.025 -0.602 O11  A1EJW 19 
A1EJW O20  O2  O  0 1 N N N N N N 21.586 -13.905 8.835  3.776  2.545  -1.838 O20  A1EJW 20 
A1EJW CL19 CL1 CL 0 0 N N N N N N 16.257 -20.802 5.859  -4.797 1.851  0.155  CL19 A1EJW 21 
A1EJW H1   H1  H  0 1 N N N N N N 23.667 -15.763 5.301  4.209  0.877  2.333  H1   A1EJW 22 
A1EJW H2   H2  H  0 1 N N N N N N 23.064 -13.828 6.671  4.960  2.313  0.483  H2   A1EJW 23 
A1EJW H3   H3  H  0 1 N N N N N N 20.864 -16.378 9.295  1.658  1.008  -1.893 H3   A1EJW 24 
A1EJW H4   H4  H  0 1 N N N N N N 23.974 -18.776 5.982  1.378  -0.191 3.048  H4   A1EJW 25 
A1EJW H5   H5  H  0 1 N N N N N N 22.243 -19.126 5.653  1.546  -1.625 2.007  H5   A1EJW 26 
A1EJW H6   H6  H  0 1 N N N N N N 23.151 -18.003 4.585  2.924  -1.071 2.989  H6   A1EJW 27 
A1EJW H7   H7  H  0 1 N N N N N N 17.633 -18.342 5.491  -2.152 2.885  0.384  H7   A1EJW 28 
A1EJW H8   H8  H  0 1 N N N N N N 18.138 -21.984 7.645  -4.052 -0.891 -0.237 H8   A1EJW 29 
A1EJW H9   H9  H  0 1 N N N N N N 23.609 -19.829 10.022 2.726  -2.126 -0.243 H9   A1EJW 30 
A1EJW H10  H10 H  0 1 N N N N N N 23.897 -18.922 8.695  1.977  -3.611 -0.482 H10  A1EJW 31 
A1EJW H11  H11 H  0 1 N N N N N N 20.129 -22.159 8.989  -2.558 -2.779 -0.478 H11  A1EJW 32 
A1EJW H12  H12 H  0 1 N N N N N N 21.046 -14.191 9.563  4.385  2.111  -2.450 H12  A1EJW 33 
# 
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 
A1EJW C21  C14 SING N N 1  
A1EJW CL19 C2  SING N N 2  
A1EJW C1   C2  DOUB Y N 3  
A1EJW C1   N6  SING Y N 4  
A1EJW C15  C14 DOUB Y N 5  
A1EJW C15  C16 SING Y N 6  
A1EJW C14  C13 SING Y N 7  
A1EJW C2   C3  SING Y N 8  
A1EJW N6   C5  DOUB Y N 9  
A1EJW C16  C17 DOUB Y N 10 
A1EJW C3   C4  DOUB Y N 11 
A1EJW C5   C4  SING Y N 12 
A1EJW C5   C10 SING N N 13 
A1EJW C13  C10 SING N N 14 
A1EJW C13  C18 DOUB Y N 15 
A1EJW C4   N7  SING N N 16 
A1EJW C10  C9  DOUB N N 17 
A1EJW C17  C18 SING Y N 18 
A1EJW C17  O20 SING N N 19 
A1EJW N7   C8  SING N N 20 
A1EJW C9   C8  SING N N 21 
A1EJW C9   N12 SING N N 22 
A1EJW C8   O11 DOUB N N 23 
A1EJW C15  H1  SING N N 24 
A1EJW C16  H2  SING N N 25 
A1EJW C18  H3  SING N N 26 
A1EJW C21  H4  SING N N 27 
A1EJW C21  H5  SING N N 28 
A1EJW C21  H6  SING N N 29 
A1EJW C1   H7  SING N N 30 
A1EJW C3   H8  SING N N 31 
A1EJW N12  H9  SING N N 32 
A1EJW N12  H10 SING N N 33 
A1EJW N7   H11 SING N N 34 
A1EJW O20  H12 SING N N 35 
# 
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 
A1EJW InChI            InChI                1.06  "InChI=1S/C15H12ClN3O2/c1-7-2-3-9(20)5-10(7)12-13(17)15(21)19-11-4-8(16)6-18-14(11)12/h2-6,20H,17H2,1H3,(H,19,21)" 
A1EJW InChIKey         InChI                1.06  HOEBQLINEIJNTI-UHFFFAOYSA-N                                                                                        
A1EJW SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(O)cc1C2=C(N)C(=O)Nc3cc(Cl)cnc23"                                                                           
A1EJW SMILES           CACTVS               3.385 "Cc1ccc(O)cc1C2=C(N)C(=O)Nc3cc(Cl)cnc23"                                                                           
A1EJW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C2=C(C(=O)Nc3c2ncc(c3)Cl)N)O"                                                                           
A1EJW SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C2=C(C(=O)Nc3c2ncc(c3)Cl)N)O"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EJW 
_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        "3-azanyl-7-chloranyl-4-(2-methyl-5-oxidanyl-phenyl)-1~{H}-1,5-naphthyridin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EJW "Create component" 2025-01-17 PDBC 
A1EJW "Initial release"  2025-05-14 RCSB 
# 
