data_A1EJX
# 
_chem_comp.id                                    A1EJX 
_chem_comp.name                                  "4-[7-azanyl-8-(7-fluoranyl-1H-indazol-4-yl)-6-oxidanylidene-5H-1,5-naphthyridin-3-yl]-N,N-dimethyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H19 F N6 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                        442.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJX 
_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        9LID 
_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 
A1EJX C10 C1  C 0 1 Y N N N N N 9.522  13.339 28.602 -4.761 -1.904 -1.708 C10 A1EJX 1  
A1EJX C11 C2  C 0 1 Y N N N N N 8.965  14.468 28.030 -3.846 -0.866 -1.639 C11 A1EJX 2  
A1EJX C13 C3  C 0 1 Y N N N N N 5.911  17.352 26.176 -0.342 1.747  -0.266 C13 A1EJX 3  
A1EJX C15 C4  C 0 1 Y N N N N N 4.644  17.807 26.524 1.026  1.501  -0.227 C15 A1EJX 4  
A1EJX C16 C5  C 0 1 Y N N N N N 4.374  15.823 27.809 0.514  -0.853 -0.333 C16 A1EJX 5  
A1EJX C17 C6  C 0 1 Y N N N N N 3.853  17.038 27.378 1.460  0.175  -0.261 C17 A1EJX 6  
A1EJX C19 C7  C 0 1 Y N N N N N 2.479  17.475 27.736 2.907  -0.140 -0.223 C19 A1EJX 7  
A1EJX C22 C8  C 0 1 Y N N N N N 7.527  12.671 24.986 -4.441 -0.063 2.023  C22 A1EJX 8  
A1EJX C24 C9  C 0 1 Y N N N N N 1.763  16.854 28.758 3.332  -1.469 -0.258 C24 A1EJX 9  
A1EJX C25 C10 C 0 1 Y N N N N N 0.468  17.238 29.063 4.676  -1.763 -0.222 C25 A1EJX 10 
A1EJX C26 C11 C 0 1 Y N N N N N -0.153 18.267 28.358 5.615  -0.731 -0.151 C26 A1EJX 11 
A1EJX C27 C12 C 0 1 Y N N N N N 0.547  18.868 27.318 5.189  0.599  -0.116 C27 A1EJX 12 
A1EJX C28 C13 C 0 1 Y N N N N N 1.839  18.480 27.016 3.844  0.891  -0.157 C28 A1EJX 13 
A1EJX C1  C14 C 0 1 N N N N N N 7.924  17.696 24.830 -2.147 3.293  -0.278 C1  A1EJX 14 
A1EJX C2  C15 C 0 1 N N N N N N 8.419  16.449 25.383 -3.101 2.248  -0.345 C2  A1EJX 15 
A1EJX C29 C16 C 0 1 N N N N N N -1.555 18.716 28.620 7.058  -1.046 -0.112 C29 A1EJX 16 
A1EJX C32 C17 C 0 1 N N N N N N -3.171 19.901 29.989 9.343  -0.505 0.539  C32 A1EJX 17 
A1EJX C33 C18 C 0 1 N N N N N N -0.826 19.823 30.723 7.369  0.820  1.424  C33 A1EJX 18 
A1EJX C4  C19 C 0 1 N N N N N N 7.700  15.671 26.287 -2.678 0.929  -0.379 C4  A1EJX 19 
A1EJX C5  C20 C 0 1 Y N N N N N 6.363  16.118 26.690 -1.230 0.659  -0.338 C5  A1EJX 20 
A1EJX C6  C21 C 0 1 Y N N N N N 8.262  14.395 26.828 -3.653 -0.177 -0.448 C6  A1EJX 21 
A1EJX C7  C22 C 0 1 Y N N N N N 8.129  13.154 26.172 -4.398 -0.544 0.696  C7  A1EJX 22 
A1EJX C8  C23 C 0 1 Y N N N N N 8.701  12.011 26.759 -5.321 -1.599 0.611  C8  A1EJX 23 
A1EJX C9  C24 C 0 1 Y N N N N N 9.381  12.136 27.957 -5.498 -2.269 -0.600 C9  A1EJX 24 
A1EJX F12 F1  F 0 1 N N N N N N 9.925  11.025 28.499 -6.386 -3.283 -0.686 F12 A1EJX 25 
A1EJX N14 N1  N 0 1 Y N N N N N 5.591  15.364 27.490 -0.772 -0.590 -0.369 N14 A1EJX 26 
A1EJX N20 N2  N 0 1 N N N N N N 9.648  16.088 24.965 -4.462 2.546  -0.382 N20 A1EJX 27 
A1EJX N21 N3  N 0 1 Y N N N N N 8.422  10.970 25.939 -5.886 -1.727 1.855  N21 A1EJX 28 
A1EJX N23 N4  N 0 1 Y N N N N N 7.705  11.371 24.848 -5.314 -0.761 2.692  N23 A1EJX 29 
A1EJX N3  N5  N 0 1 N N N N N N 6.735  18.107 25.340 -0.828 3.038  -0.240 N3  A1EJX 30 
A1EJX N30 N6  N 0 1 N N N N N N -1.811 19.440 29.719 7.899  -0.266 0.597  N30 A1EJX 31 
A1EJX O18 O1  O 0 1 N N N N N N 8.515  18.365 23.981 -2.531 4.449  -0.253 O18 A1EJX 32 
A1EJX O31 O2  O 0 1 N N N N N N -2.422 18.435 27.810 7.487  -2.008 -0.719 O31 A1EJX 33 
A1EJX H1  H1  H 0 1 N N N N N N 10.057 13.403 29.538 -4.901 -2.431 -2.640 H1  A1EJX 34 
A1EJX H2  H2  H 0 1 N N N N N N 9.076  15.423 28.523 -3.280 -0.591 -2.517 H2  A1EJX 35 
A1EJX H3  H3  H 0 1 N N N N N N 4.276  18.746 26.137 1.735  2.315  -0.172 H3  A1EJX 36 
A1EJX H4  H4  H 0 1 N N N N N N 3.755  15.207 28.445 0.847  -1.880 -0.360 H4  A1EJX 37 
A1EJX H5  H5  H 0 1 N N N N N N 6.989  13.289 24.282 -3.849 0.749  2.418  H5  A1EJX 38 
A1EJX H6  H6  H 0 1 N N N N N N 2.227  16.059 29.322 2.606  -2.267 -0.312 H6  A1EJX 39 
A1EJX H7  H7  H 0 1 N N N N N N -0.066 16.735 29.855 5.005  -2.792 -0.249 H7  A1EJX 40 
A1EJX H8  H8  H 0 1 N N N N N N 0.075  19.648 26.739 5.914  1.398  -0.061 H8  A1EJX 41 
A1EJX H9  H9  H 0 1 N N N N N N 2.362  18.966 26.206 3.514  1.919  -0.131 H9  A1EJX 42 
A1EJX H10 H10 H 0 1 N N N N N N -3.185 20.475 30.928 9.776  0.079  -0.273 H10 A1EJX 43 
A1EJX H11 H11 H 0 1 N N N N N N -3.512 20.542 29.163 9.799  -0.208 1.484  H11 A1EJX 44 
A1EJX H12 H12 H 0 1 N N N N N N -3.841 19.033 30.080 9.529  -1.565 0.363  H12 A1EJX 45 
A1EJX H13 H13 H 0 1 N N N N N N -1.316 20.413 31.512 6.279  0.785  1.416  H13 A1EJX 46 
A1EJX H14 H14 H 0 1 N N N N N N -0.381 18.919 31.164 7.728  0.706  2.447  H14 A1EJX 47 
A1EJX H15 H15 H 0 1 N N N N N N -0.037 20.427 30.251 7.704  1.778  1.026  H15 A1EJX 48 
A1EJX H16 H16 H 0 1 N N N N N N 9.906  15.223 25.394 -4.757 3.470  -0.361 H16 A1EJX 49 
A1EJX H17 H17 H 0 1 N N N N N N 9.643  15.978 23.971 -5.115 1.830  -0.428 H17 A1EJX 50 
A1EJX H18 H18 H 0 1 N N N N N N 8.705  10.026 26.111 -6.563 -2.373 2.110  H18 A1EJX 51 
A1EJX H19 H19 H 0 1 N N N N N N 6.424  19.026 25.097 -0.204 3.779  -0.194 H19 A1EJX 52 
# 
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 
A1EJX O18 C1  DOUB N N 1  
A1EJX C1  N3  SING N N 2  
A1EJX C1  C2  SING N N 3  
A1EJX N23 C22 DOUB Y N 4  
A1EJX N23 N21 SING Y N 5  
A1EJX N20 C2  SING N N 6  
A1EJX C22 C7  SING Y N 7  
A1EJX N3  C13 SING N N 8  
A1EJX C2  C4  DOUB N N 9  
A1EJX N21 C8  SING Y N 10 
A1EJX C7  C8  DOUB Y N 11 
A1EJX C7  C6  SING Y N 12 
A1EJX C13 C15 DOUB Y N 13 
A1EJX C13 C5  SING Y N 14 
A1EJX C4  C5  SING N N 15 
A1EJX C4  C6  SING N N 16 
A1EJX C15 C17 SING Y N 17 
A1EJX C5  N14 DOUB Y N 18 
A1EJX C8  C9  SING Y N 19 
A1EJX C6  C11 DOUB Y N 20 
A1EJX C28 C27 DOUB Y N 21 
A1EJX C28 C19 SING Y N 22 
A1EJX C27 C26 SING Y N 23 
A1EJX C17 C19 SING N N 24 
A1EJX C17 C16 DOUB Y N 25 
A1EJX N14 C16 SING Y N 26 
A1EJX C19 C24 DOUB Y N 27 
A1EJX O31 C29 DOUB N N 28 
A1EJX C9  F12 SING N N 29 
A1EJX C9  C10 DOUB Y N 30 
A1EJX C11 C10 SING Y N 31 
A1EJX C26 C29 SING N N 32 
A1EJX C26 C25 DOUB Y N 33 
A1EJX C29 N30 SING N N 34 
A1EJX C24 C25 SING Y N 35 
A1EJX N30 C32 SING N N 36 
A1EJX N30 C33 SING N N 37 
A1EJX C10 H1  SING N N 38 
A1EJX C11 H2  SING N N 39 
A1EJX C15 H3  SING N N 40 
A1EJX C16 H4  SING N N 41 
A1EJX C22 H5  SING N N 42 
A1EJX C24 H6  SING N N 43 
A1EJX C25 H7  SING N N 44 
A1EJX C27 H8  SING N N 45 
A1EJX C28 H9  SING N N 46 
A1EJX C32 H10 SING N N 47 
A1EJX C32 H11 SING N N 48 
A1EJX C32 H12 SING N N 49 
A1EJX C33 H13 SING N N 50 
A1EJX C33 H14 SING N N 51 
A1EJX C33 H15 SING N N 52 
A1EJX N20 H16 SING N N 53 
A1EJX N20 H17 SING N N 54 
A1EJX N21 H18 SING N N 55 
A1EJX N3  H19 SING N N 56 
# 
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 
A1EJX InChI            InChI                1.06  "InChI=1S/C24H19FN6O2/c1-31(2)24(33)13-5-3-12(4-6-13)14-9-18-22(27-10-14)19(20(26)23(32)29-18)15-7-8-17(25)21-16(15)11-28-30-21/h3-11H,26H2,1-2H3,(H,28,30)(H,29,32)" 
A1EJX InChIKey         InChI                1.06  GQHFJDVSIFLECJ-UHFFFAOYSA-N                                                                                                                                           
A1EJX SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)c1ccc(cc1)c2cnc3c(NC(=O)C(=C3c4ccc(F)c5[nH]ncc45)N)c2"                                                                                                     
A1EJX SMILES           CACTVS               3.385 "CN(C)C(=O)c1ccc(cc1)c2cnc3c(NC(=O)C(=C3c4ccc(F)c5[nH]ncc45)N)c2"                                                                                                     
A1EJX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1ccc(cc1)c2cc3c(nc2)C(=C(C(=O)N3)N)c4ccc(c5c4cn[nH]5)F"                                                                                                   
A1EJX SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1ccc(cc1)c2cc3c(nc2)C(=C(C(=O)N3)N)c4ccc(c5c4cn[nH]5)F"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1EJX 
_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        "4-[7-azanyl-8-(7-fluoranyl-1~{H}-indazol-4-yl)-6-oxidanylidene-5~{H}-1,5-naphthyridin-3-yl]-~{N},~{N}-dimethyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EJX "Create component" 2025-01-17 PDBC 
A1EJX "Initial release"  2025-05-14 RCSB 
# 
