data_A1JGH
# 
_chem_comp.id                                    A1JGH 
_chem_comp.name                                  "4-(azetidin-1-yl)-2-isoquinolin-4-yl-thieno[2,3-d]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-11 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        318.396 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGH 
_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        9RI8 
_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 
A1JGH C5  C1  C 0 1 Y N N N N N -22.405 -4.758 -26.314 1.625  0.927  0.010  C5  A1JGH 1  
A1JGH C6  C2  C 0 1 Y N N N N N -23.035 -4.216 -25.144 2.533  -0.138 0.253  C6  A1JGH 2  
A1JGH C7  C3  C 0 1 Y N N N N N -24.382 -3.856 -24.797 3.956  -0.114 0.529  C7  A1JGH 3  
A1JGH C8  C4  C 0 1 Y N N N N N -24.477 -3.373 -23.540 4.506  -1.300 0.709  C8  A1JGH 4  
A1JGH C10 C5  C 0 1 Y N N N N N -22.150 -3.972 -24.077 2.026  -1.441 0.234  C10 A1JGH 5  
A1JGH C13 C6  C 0 1 Y N N N N N -18.901 -4.974 -25.276 -1.516 -0.869 -0.493 C13 A1JGH 6  
A1JGH C17 C7  C 0 1 Y N N N N N -16.966 -6.436 -25.411 -3.879 -0.439 -0.107 C17 A1JGH 7  
A1JGH C20 C8  C 0 1 Y N N N N N -18.601 -8.698 -25.543 -3.236 1.507  1.761  C20 A1JGH 8  
A1JGH C21 C9  C 0 1 Y N N N N N -19.176 -7.462 -25.446 -2.223 0.842  1.136  C21 A1JGH 9  
A1JGH C22 C10 C 0 1 Y N N N N N -18.379 -6.285 -25.377 -2.524 -0.143 0.190  C22 A1JGH 10 
A1JGH C1  C11 C 0 1 N N N N N N -24.160 -5.537 -29.223 1.941  3.922  -1.170 C1  A1JGH 11 
A1JGH C2  C12 C 0 1 N N N N N N -22.695 -5.620 -28.770 0.951  3.173  -0.259 C2  A1JGH 12 
A1JGH C3  C13 C 0 1 N N N N N N -24.524 -4.964 -27.848 2.703  2.589  -1.273 C3  A1JGH 13 
A1JGH N4  N1  N 0 1 N N N N N N -23.111 -5.071 -27.482 2.065  2.239  0.016  N4  A1JGH 14 
A1JGH S9  S1  S 0 1 Y N N N N N -22.970 -3.319 -22.698 3.322  -2.583 0.557  S9  A1JGH 15 
A1JGH N11 N2  N 0 1 Y N N N N N -20.841 -4.198 -24.084 0.724  -1.631 -0.008 N11 A1JGH 16 
A1JGH C12 C14 C 0 1 Y N N N N N -20.356 -4.708 -25.232 -0.083 -0.608 -0.229 C12 A1JGH 17 
A1JGH C14 C15 C 0 1 Y N N N N N -18.008 -3.917 -25.216 -1.906 -1.831 -1.409 C14 A1JGH 18 
A1JGH N15 N3  N 0 1 Y N N N N N -16.673 -4.050 -25.248 -3.183 -2.075 -1.655 N15 A1JGH 19 
A1JGH C16 C16 C 0 1 Y N N N N N -16.184 -5.265 -25.341 -4.161 -1.433 -1.059 C16 A1JGH 20 
A1JGH C18 C17 C 0 1 Y N N N N N -16.411 -7.734 -25.512 -4.897 0.265  0.555  C18 A1JGH 21 
A1JGH C19 C18 C 0 1 Y N N N N N -17.219 -8.834 -25.576 -4.568 1.219  1.471  C19 A1JGH 22 
A1JGH N23 N4  N 0 1 Y N N N N N -21.078 -4.994 -26.338 0.354  0.648  -0.226 N23 A1JGH 23 
A1JGH H7  H1  H 0 1 N N N N N N -25.223 -3.960 -25.466 4.523  0.804  0.582  H7  A1JGH 24 
A1JGH H8  H2  H 0 1 N N N N N N -25.410 -3.050 -23.101 5.553  -1.459 0.922  H8  A1JGH 25 
A1JGH H20 H3  H 0 1 N N N N N N -19.227 -9.577 -25.594 -3.003 2.267  2.491  H20 A1JGH 26 
A1JGH H21 H4  H 0 1 N N N N N N -20.252 -7.377 -25.421 -1.194 1.076  1.369  H21 A1JGH 27 
A1JGH H1A H5  H 0 1 N N N N N N -24.336 -4.848 -30.062 1.505  4.253  -2.113 H1A A1JGH 28 
A1JGH H1B H6  H 0 1 N N N N N N -24.622 -6.511 -29.445 2.498  4.708  -0.660 H1B A1JGH 29 
A1JGH H2A H7  H 0 1 N N N N N N -22.290 -6.641 -28.721 0.635  3.747  0.612  H2A A1JGH 30 
A1JGH H2B H8  H 0 1 N N N N N N -22.005 -4.979 -29.338 0.119  2.718  -0.795 H2B A1JGH 31 
A1JGH H3A H9  H 0 1 N N N N N N -24.913 -3.935 -27.871 2.382  1.963  -2.106 H3A A1JGH 32 
A1JGH H3B H10 H 0 1 N N N N N N -25.199 -5.598 -27.254 3.786  2.697  -1.212 H3B A1JGH 33 
A1JGH H14 H11 H 0 1 N N N N N N -18.413 -2.919 -25.138 -1.150 -2.396 -1.935 H14 A1JGH 34 
A1JGH H16 H12 H 0 1 N N N N N N -15.110 -5.375 -25.366 -5.186 -1.672 -1.299 H16 A1JGH 35 
A1JGH H18 H13 H 0 1 N N N N N N -15.338 -7.856 -25.539 -5.934 0.052  0.341  H18 A1JGH 36 
A1JGH H19 H14 H 0 1 N N N N N N -16.779 -9.818 -25.653 -5.352 1.760  1.981  H19 A1JGH 37 
# 
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 
A1JGH C1  C2  SING N N 1  
A1JGH C1  C3  SING N N 2  
A1JGH C2  N4  SING N N 3  
A1JGH C3  N4  SING N N 4  
A1JGH N4  C5  SING N N 5  
A1JGH N23 C5  DOUB Y N 6  
A1JGH N23 C12 SING Y N 7  
A1JGH C5  C6  SING Y N 8  
A1JGH C19 C20 DOUB Y N 9  
A1JGH C19 C18 SING Y N 10 
A1JGH C20 C21 SING Y N 11 
A1JGH C18 C17 DOUB Y N 12 
A1JGH C21 C22 DOUB Y N 13 
A1JGH C17 C22 SING Y N 14 
A1JGH C17 C16 SING Y N 15 
A1JGH C22 C13 SING Y N 16 
A1JGH C16 N15 DOUB Y N 17 
A1JGH C13 C12 SING N N 18 
A1JGH C13 C14 DOUB Y N 19 
A1JGH N15 C14 SING Y N 20 
A1JGH C12 N11 DOUB Y N 21 
A1JGH C6  C7  SING Y N 22 
A1JGH C6  C10 DOUB Y N 23 
A1JGH C7  C8  DOUB Y N 24 
A1JGH N11 C10 SING Y N 25 
A1JGH C10 S9  SING Y N 26 
A1JGH C8  S9  SING Y N 27 
A1JGH C7  H7  SING N N 28 
A1JGH C8  H8  SING N N 29 
A1JGH C20 H20 SING N N 30 
A1JGH C21 H21 SING N N 31 
A1JGH C1  H1A SING N N 32 
A1JGH C1  H1B SING N N 33 
A1JGH C2  H2A SING N N 34 
A1JGH C2  H2B SING N N 35 
A1JGH C3  H3A SING N N 36 
A1JGH C3  H3B SING N N 37 
A1JGH C14 H14 SING N N 38 
A1JGH C16 H16 SING N N 39 
A1JGH C18 H18 SING N N 40 
A1JGH C19 H19 SING N N 41 
# 
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 
A1JGH InChI            InChI                1.06  "InChI=1S/C18H14N4S/c1-2-5-13-12(4-1)10-19-11-15(13)16-20-17(22-7-3-8-22)14-6-9-23-18(14)21-16/h1-2,4-6,9-11H,3,7-8H2" 
A1JGH InChIKey         InChI                1.06  IPBQBMBMLXGYGS-UHFFFAOYSA-N                                                                                            
A1JGH SMILES_CANONICAL CACTVS               3.385 "C1CN(C1)c2nc(nc3sccc23)c4cncc5ccccc45"                                                                                
A1JGH SMILES           CACTVS               3.385 "C1CN(C1)c2nc(nc3sccc23)c4cncc5ccccc45"                                                                                
A1JGH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2c3nc(c4ccsc4n3)N5CCC5"                                                                                
A1JGH SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2c3nc(c4ccsc4n3)N5CCC5"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1JGH 
_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-(azetidin-1-yl)-2-isoquinolin-4-yl-thieno[2,3-d]pyrimidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JGH "Create component" 2025-06-11 PDBE 
A1JGH "Initial release"  2025-07-09 RCSB 
# 
