data_A1EJU
# 
_chem_comp.id                                    A1EJU 
_chem_comp.name                                  "3-azanyl-4-(7-fluoranyl-2H-indazol-4-yl)-8-methoxy-1H-1,5-naphthyridin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 F N5 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                    2025-04-11 
_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                        325.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJU 
_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        9LGN 
_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 
A1EJU C10 C1  C 0 1 N N N N N N -7.664 -16.736 25.439 0.417  1.818  -0.514 C10 A1EJU 1  
A1EJU C11 C2  C 0 1 N N N N N N -7.086 -17.957 24.905 1.760  2.253  -0.411 C11 A1EJU 2  
A1EJU C15 C3  C 0 1 Y N N N N N -5.095 -17.441 26.215 2.530  0.035  -0.046 C15 A1EJU 3  
A1EJU C16 C4  C 0 1 Y N N N N N -3.764 -17.762 26.498 3.585  -0.855 0.188  C16 A1EJU 4  
A1EJU C17 C5  C 0 1 Y N N N N N -3.040 -16.961 27.360 3.287  -2.205 0.321  C17 A1EJU 5  
A1EJU C18 C6  C 0 1 Y N N N N N -3.685 -15.867 27.903 1.972  -2.627 0.220  C18 A1EJU 6  
A1EJU C19 C7  C 0 1 Y N N N N N -6.909 -12.943 25.085 -2.158 0.796  1.853  C19 A1EJU 7  
A1EJU C24 C8  C 0 1 N N N N N N -1.951 -19.278 26.179 5.876  -1.391 0.521  C24 A1EJU 8  
A1EJU C1  C9  C 0 1 Y N N N N N -7.612 -14.689 26.911 -1.273 -0.008 -0.485 C1  A1EJU 9  
A1EJU C14 C10 C 0 1 Y N N N N N -5.671 -16.320 26.814 1.225  -0.470 -0.135 C14 A1EJU 10 
A1EJU C2  C11 C 0 1 Y N N N N N -7.503 -13.442 26.267 -2.221 0.204  0.613  C2  A1EJU 11 
A1EJU C3  C12 C 0 1 Y N N N N N -8.105 -12.317 26.856 -3.596 -0.295 0.454  C3  A1EJU 12 
A1EJU C4  C13 C 0 1 Y N N N N N -8.786 -12.463 28.051 -3.941 -0.956 -0.747 C4  A1EJU 13 
A1EJU C5  C14 C 0 1 Y N N N N N -8.900 -13.672 28.688 -3.019 -1.125 -1.732 C5  A1EJU 14 
A1EJU C6  C15 C 0 1 Y N N N N N -8.311 -14.785 28.117 -1.711 -0.668 -1.621 C6  A1EJU 15 
A1EJU C9  C16 C 0 1 N N N N N N -7.000 -15.935 26.364 0.117  0.471  -0.382 C9  A1EJU 16 
A1EJU F22 F1  F 0 1 N N N N N N -9.357 -11.366 28.596 -5.197 -1.423 -0.916 F22 A1EJU 17 
A1EJU N12 N1  N 0 1 N N N N N N -5.831 -18.228 25.347 2.763  1.388  -0.187 N12 A1EJU 18 
A1EJU N13 N2  N 0 1 Y N N N N N -4.960 -15.535 27.644 0.995  -1.773 -0.001 N13 A1EJU 19 
A1EJU N20 N3  N 0 1 Y N N N N N -7.119 -11.647 24.950 -3.366 0.681  2.428  N20 A1EJU 20 
A1EJU N21 N4  N 0 1 Y N N N N N -7.851 -11.267 26.038 -4.243 0.016  1.562  N21 A1EJU 21 
A1EJU N7  N5  N 0 1 N N N N N N -8.896 -16.434 24.982 -0.603 2.743  -0.742 N7  A1EJU 22 
A1EJU O23 O1  O 0 1 N N N N N N -3.285 -18.878 25.873 4.865  -0.410 0.282  O23 A1EJU 23 
A1EJU O8  O2  O 0 1 N N N N N N -7.659 -18.719 24.129 2.011  3.440  -0.530 O8  A1EJU 24 
A1EJU H1  H1  H 0 1 N N N N N N -2.010 -17.182 27.600 4.076  -2.921 0.501  H1  A1EJU 25 
A1EJU H2  H2  H 0 1 N N N N N N -3.127 -15.237 28.580 1.744  -3.677 0.323  H2  A1EJU 26 
A1EJU H3  H3  H 0 1 N N N N N N -6.354 -13.546 24.382 -1.290 1.266  2.290  H3  A1EJU 27 
A1EJU H4  H4  H 0 1 N N N N N N -1.699 -20.184 25.609 6.850  -0.904 0.574  H4  A1EJU 28 
A1EJU H5  H5  H 0 1 N N N N N N -1.255 -18.470 25.909 5.673  -1.900 1.464  H5  A1EJU 29 
A1EJU H6  H6  H 0 1 N N N N N N -1.869 -19.488 27.256 5.878  -2.118 -0.291 H6  A1EJU 30 
A1EJU H7  H7  H 0 1 N N N N N N -9.440 -13.753 29.619 -3.315 -1.635 -2.636 H7  A1EJU 31 
A1EJU H8  H8  H 0 1 N N N N N N -8.392 -15.742 28.610 -1.023 -0.830 -2.437 H8  A1EJU 32 
A1EJU H9  H9  H 0 1 N N N N N N -5.402 -19.069 25.017 3.672  1.722  -0.123 H9  A1EJU 33 
A1EJU H10 H10 H 0 1 N N N N N N -6.805 -11.062 24.202 -3.598 1.013  3.309  H10 A1EJU 34 
A1EJU H11 H11 H 0 1 N N N N N N -9.209 -15.583 25.403 -1.523 2.443  -0.808 H11 A1EJU 35 
A1EJU H12 H12 H 0 1 N N N N N N -8.865 -16.323 23.989 -0.391 3.685  -0.834 H12 A1EJU 36 
# 
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 
A1EJU O8  C11 DOUB N N 1  
A1EJU C11 N12 SING N N 2  
A1EJU C11 C10 SING N N 3  
A1EJU N20 C19 SING Y N 4  
A1EJU N20 N21 SING Y N 5  
A1EJU N7  C10 SING N N 6  
A1EJU C19 C2  DOUB Y N 7  
A1EJU N12 C15 SING N N 8  
A1EJU C10 C9  DOUB N N 9  
A1EJU O23 C24 SING N N 10 
A1EJU O23 C16 SING N N 11 
A1EJU N21 C3  DOUB Y N 12 
A1EJU C15 C16 DOUB Y N 13 
A1EJU C15 C14 SING Y N 14 
A1EJU C2  C3  SING Y N 15 
A1EJU C2  C1  SING Y N 16 
A1EJU C9  C14 SING N N 17 
A1EJU C9  C1  SING N N 18 
A1EJU C16 C17 SING Y N 19 
A1EJU C14 N13 DOUB Y N 20 
A1EJU C3  C4  SING Y N 21 
A1EJU C1  C6  DOUB Y N 22 
A1EJU C17 C18 DOUB Y N 23 
A1EJU N13 C18 SING Y N 24 
A1EJU C4  F22 SING N N 25 
A1EJU C4  C5  DOUB Y N 26 
A1EJU C6  C5  SING Y N 27 
A1EJU C17 H1  SING N N 28 
A1EJU C18 H2  SING N N 29 
A1EJU C19 H3  SING N N 30 
A1EJU C24 H4  SING N N 31 
A1EJU C24 H5  SING N N 32 
A1EJU C24 H6  SING N N 33 
A1EJU C5  H7  SING N N 34 
A1EJU C6  H8  SING N N 35 
A1EJU N12 H9  SING N N 36 
A1EJU N20 H10 SING N N 37 
A1EJU N7  H11 SING N N 38 
A1EJU N7  H12 SING N N 39 
# 
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 
A1EJU InChI            InChI                1.06  "InChI=1S/C16H12FN5O2/c1-24-10-4-5-19-15-11(12(18)16(23)21-14(10)15)7-2-3-9(17)13-8(7)6-20-22-13/h2-6H,18H2,1H3,(H,20,22)(H,21,23)" 
A1EJU InChIKey         InChI                1.06  CMDVDQKZWRQICJ-UHFFFAOYSA-N                                                                                                         
A1EJU SMILES_CANONICAL CACTVS               3.385 "COc1ccnc2c1NC(=O)C(=C2c3ccc(F)c4n[nH]cc34)N"                                                                                       
A1EJU SMILES           CACTVS               3.385 "COc1ccnc2c1NC(=O)C(=C2c3ccc(F)c4n[nH]cc34)N"                                                                                       
A1EJU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccnc2c1NC(=O)C(=C2c3ccc(c4c3c[nH]n4)F)N"                                                                                       
A1EJU SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccnc2c1NC(=O)C(=C2c3ccc(c4c3c[nH]n4)F)N"                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EJU 
_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-4-(7-fluoranyl-2~{H}-indazol-4-yl)-8-methoxy-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 
A1EJU "Create component" 2025-01-17 PDBC 
A1EJU "Initial release"  2025-04-16 RCSB 
# 
