data_A1EJV
# 
_chem_comp.id                                    A1EJV 
_chem_comp.name                                  "3-azanyl-7-chloranyl-4-(7-fluoranyl-1H-indazol-4-yl)-1H-1,5-naphthyridin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H9 Cl F N5 O" 
_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                        329.716 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EJV 
_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        9LGV 
_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 
A1EJV C5   C1  C  0 1 Y N N N N N -5.375 -17.653 25.986 -2.424 -0.785 -0.054 C5   A1EJV 1  
A1EJV C6   C2  C  0 1 Y N N N N N -5.793 -16.523 26.721 -1.239 -0.040 -0.181 C6   A1EJV 2  
A1EJV C8   C3  C  0 1 Y N N N N N -4.154 -18.245 26.297 -3.630 -0.109 0.115  C8   A1EJV 3  
A1EJV C10  C4  C  0 1 Y N N N N N -3.876 -16.573 27.990 -2.398 1.944  0.019  C10  A1EJV 4  
A1EJV C13  C5  C  0 1 Y N N N N N -7.577 -14.756 27.121 1.307  -0.026 -0.498 C13  A1EJV 5  
A1EJV C15  C6  C  0 1 Y N N N N N -7.919 -12.374 27.420 3.435  0.716  0.425  C15  A1EJV 6  
A1EJV C17  C7  C  0 1 Y N N N N N -8.701 -13.926 29.096 2.809  1.314  -1.819 C17  A1EJV 7  
A1EJV C20  C8  C  0 1 Y N N N N N -6.862 -12.813 25.513 2.220  -0.522 1.882  C20  A1EJV 8  
A1EJV C1   C9  C  0 1 N N N N N N -7.075 -15.936 26.360 0.034  -0.760 -0.360 C1   A1EJV 9  
A1EJV C14  C10 C  0 1 Y N N N N N -7.423 -13.440 26.648 2.225  0.016  0.576  C14  A1EJV 10 
A1EJV C16  C11 C  0 1 Y N N N N N -8.545 -12.647 28.623 3.717  1.359  -0.781 C16  A1EJV 11 
A1EJV C18  C12 C  0 1 Y N N N N N -8.214 -14.979 28.343 1.615  0.624  -1.687 C18  A1EJV 12 
A1EJV C2   C13 C  0 1 N N N N N N -7.795 -16.473 25.305 0.005  -2.145 -0.395 C2   A1EJV 13 
A1EJV C3   C14 C  0 1 N N N N N N -7.343 -17.610 24.536 -1.228 -2.827 -0.260 C3   A1EJV 14 
A1EJV C9   C15 C  0 1 Y N N N N N -3.407 -17.686 27.314 -3.608 1.275  0.151  C9   A1EJV 15 
A1EJV F22  F1  F  0 1 N N N N N N -9.013 -11.606 29.346 4.879  2.032  -0.929 F22  A1EJV 16 
A1EJV N11  N1  N  0 1 N N N N N N -8.984 -15.954 24.934 1.188  -2.865 -0.563 N11  A1EJV 17 
A1EJV N19  N2  N  0 1 Y N N N N N -7.641 -11.238 26.740 4.115  0.583  1.609  N19  A1EJV 18 
A1EJV N21  N3  N  0 1 Y N N N N N -6.995 -11.503 25.566 3.327  -0.183 2.478  N21  A1EJV 19 
A1EJV N4   N4  N  0 1 N N N N N N -6.181 -18.162 24.968 -2.384 -2.163 -0.092 N4   A1EJV 20 
A1EJV N7   N5  N  0 1 Y N N N N N -5.047 -15.994 27.705 -1.270 1.288  -0.141 N7   A1EJV 21 
A1EJV O12  O1  O  0 1 N N N N N N -7.922 -18.056 23.548 -1.240 -4.046 -0.287 O12  A1EJV 22 
A1EJV CL23 CL1 CL 0 0 N N N N N N -1.872 -18.395 27.734 -5.082 2.167  0.359  CL23 A1EJV 23 
A1EJV H1   H1  H  0 1 N N N N N N -3.803 -19.114 25.760 -4.559 -0.651 0.216  H1   A1EJV 24 
A1EJV H2   H2  H  0 1 N N N N N N -3.271 -16.155 28.781 -2.384 3.024  0.047  H2   A1EJV 25 
A1EJV H3   H3  H  0 1 N N N N N N -9.195 -14.107 30.039 3.036  1.814  -2.749 H3   A1EJV 26 
A1EJV H4   H4  H  0 1 N N N N N N -6.383 -13.342 24.702 1.427  -1.113 2.316  H4   A1EJV 27 
A1EJV H5   H5  H  0 1 N N N N N N -8.328 -15.990 28.706 0.920  0.591  -2.513 H5   A1EJV 28 
A1EJV H6   H6  H  0 1 N N N N N N -9.207 -15.177 25.522 2.032  -2.397 -0.656 H6   A1EJV 29 
A1EJV H7   H7  H  0 1 N N N N N N -8.932 -15.648 23.983 1.166  -3.835 -0.587 H7   A1EJV 30 
A1EJV H8   H8  H  0 1 N N N N N N -7.879 -10.320 27.057 4.988  0.954  1.810  H8   A1EJV 31 
A1EJV H9   H9  H  0 1 N N N N N N -5.878 -19.003 24.520 -3.210 -2.664 -0.003 H9   A1EJV 32 
# 
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 
A1EJV O12 C3   DOUB N N 1  
A1EJV C3  N4   SING N N 2  
A1EJV C3  C2   SING N N 3  
A1EJV N11 C2   SING N N 4  
A1EJV N4  C5   SING N N 5  
A1EJV C2  C1   DOUB N N 6  
A1EJV C20 N21  DOUB Y N 7  
A1EJV C20 C14  SING Y N 8  
A1EJV N21 N19  SING Y N 9  
A1EJV C5  C8   DOUB Y N 10 
A1EJV C5  C6   SING Y N 11 
A1EJV C8  C9   SING Y N 12 
A1EJV C1  C6   SING N N 13 
A1EJV C1  C13  SING N N 14 
A1EJV C14 C13  DOUB Y N 15 
A1EJV C14 C15  SING Y N 16 
A1EJV C6  N7   DOUB Y N 17 
A1EJV N19 C15  SING Y N 18 
A1EJV C13 C18  SING Y N 19 
A1EJV C9  CL23 SING N N 20 
A1EJV C9  C10  DOUB Y N 21 
A1EJV C15 C16  DOUB Y N 22 
A1EJV N7  C10  SING Y N 23 
A1EJV C18 C17  DOUB Y N 24 
A1EJV C16 C17  SING Y N 25 
A1EJV C16 F22  SING N N 26 
A1EJV C8  H1   SING N N 27 
A1EJV C10 H2   SING N N 28 
A1EJV C17 H3   SING N N 29 
A1EJV C20 H4   SING N N 30 
A1EJV C18 H5   SING N N 31 
A1EJV N11 H6   SING N N 32 
A1EJV N11 H7   SING N N 33 
A1EJV N19 H8   SING N N 34 
A1EJV N4  H9   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 
A1EJV InChI            InChI                1.06  "InChI=1S/C15H9ClFN5O/c16-6-3-10-14(19-4-6)11(12(18)15(23)21-10)7-1-2-9(17)13-8(7)5-20-22-13/h1-5H,18H2,(H,20,22)(H,21,23)" 
A1EJV InChIKey         InChI                1.06  MKTDTVNSMKCRFX-UHFFFAOYSA-N                                                                                                 
A1EJV SMILES_CANONICAL CACTVS               3.385 "NC1=C(c2ccc(F)c3[nH]ncc23)c4ncc(Cl)cc4NC1=O"                                                                               
A1EJV SMILES           CACTVS               3.385 "NC1=C(c2ccc(F)c3[nH]ncc23)c4ncc(Cl)cc4NC1=O"                                                                               
A1EJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1C3=C(C(=O)Nc4c3ncc(c4)Cl)N)cn[nH]2)F"                                                                           
A1EJV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1C3=C(C(=O)Nc4c3ncc(c4)Cl)N)cn[nH]2)F"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EJV 
_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-(7-fluoranyl-1~{H}-indazol-4-yl)-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 
A1EJV "Create component" 2025-01-17 PDBC 
A1EJV "Initial release"  2025-04-16 RCSB 
# 
