data_A1H73
# 
_chem_comp.id                                    A1H73 
_chem_comp.name                                  "(3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H20 F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-10 
_chem_comp.pdbx_modified_date                    2024-08-09 
_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                        491.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H73 
_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        9EYX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H73 C1  C1  C 0 1 Y N N N N N 24.601 85.716 9.965  4.318  -3.802 -0.421 C1  A1H73 1  
A1H73 C2  C2  C 0 1 Y N N N N N 23.428 85.558 10.654 4.035  -3.992 0.921  C2  A1H73 2  
A1H73 C3  C3  C 0 1 Y N N N N N 23.115 86.293 11.765 2.795  -3.633 1.423  C3  A1H73 3  
A1H73 C7  C4  C 0 1 N N N N N N 26.920 89.572 9.839  2.082  -0.101 -2.624 C7  A1H73 4  
A1H73 C8  C5  C 0 1 N N N N N N 28.272 90.091 9.370  1.594  1.365  -2.558 C8  A1H73 5  
A1H73 C9  C6  C 0 1 N N S N N N 29.315 89.160 10.032 0.966  1.419  -1.154 C9  A1H73 6  
A1H73 C10 C7  C 0 1 N N N N N N 28.538 88.516 11.202 0.599  -0.006 -0.836 C10 A1H73 7  
A1H73 C11 C8  C 0 1 Y N N N N N 29.881 88.108 9.106  1.940  1.974  -0.154 C11 A1H73 8  
A1H73 C12 C9  C 0 1 Y N N N N N 29.239 87.161 8.321  3.191  1.590  0.268  C12 A1H73 9  
A1H73 C13 C10 C 0 1 Y N N N N N 29.981 86.298 7.531  3.855  2.329  1.232  C13 A1H73 10 
A1H73 C14 C11 C 0 1 Y N N N N N 31.353 86.413 7.545  3.263  3.457  1.776  C14 A1H73 11 
A1H73 C15 C12 C 0 1 Y N N N N N 32.029 87.341 8.306  2.005  3.851  1.360  C15 A1H73 12 
A1H73 C16 C13 C 0 1 Y N N N N N 31.262 88.200 9.091  1.331  3.111  0.389  C16 A1H73 13 
A1H73 C19 C14 C 0 1 Y N N N N N 30.596 92.280 10.956 -2.403 1.269  -1.228 C19 A1H73 14 
A1H73 C20 C15 C 0 1 Y N N N N N 31.663 93.041 10.540 -3.410 1.734  -0.470 C20 A1H73 15 
A1H73 C21 C16 C 0 1 Y N N N N N 31.157 94.331 10.177 -4.129 0.570  0.053  C21 A1H73 16 
A1H73 C22 C17 C 0 1 Y N N N N N 29.786 94.332 10.409 -3.462 -0.555 -0.460 C22 A1H73 17 
A1H73 C24 C18 C 0 1 Y N N N N N 29.704 96.546 9.656  -5.030 -1.930 0.696  C24 A1H73 18 
A1H73 F2  F1  F 0 1 N N N N N N 22.535 84.631 10.215 4.966  -4.529 1.739  F2  A1H73 19 
A1H73 C4  C19 C 0 1 Y N N N N N 24.028 87.235 12.206 1.843  -3.085 0.585  C4  A1H73 20 
A1H73 C5  C20 C 0 1 Y N N N N N 25.231 87.435 11.542 2.127  -2.896 -0.754 C5  A1H73 21 
A1H73 C   C21 C 0 1 Y N N N N N 25.505 86.662 10.419 3.364  -3.254 -1.257 C   A1H73 22 
A1H73 C6  C22 C 0 1 N N N N N N 26.212 88.470 12.040 1.088  -2.298 -1.668 C6  A1H73 23 
A1H73 N   N1  N 0 1 N N N N N N 27.239 88.829 11.061 1.231  -0.840 -1.683 N   A1H73 24 
A1H73 O   O1  O 0 1 N N N N N N 29.021 87.861 12.104 -0.154 -0.350 0.050  O   A1H73 25 
A1H73 N1  N2  N 0 1 N N N N N N 30.539 89.835 10.502 -0.205 2.292  -1.141 N1  A1H73 26 
A1H73 C17 C23 C 0 1 N N N N N N 31.682 89.290 10.002 0.007  3.275  -0.245 C17 A1H73 27 
A1H73 O1  O2  O 0 1 N N N N N N 32.810 89.670 10.257 -0.778 4.168  0.006  O1  A1H73 28 
A1H73 F1  F2  F 0 1 N N N N N N 32.082 85.567 6.769  3.917  4.174  2.716  F1  A1H73 29 
A1H73 C18 C24 C 0 1 N N N N N N 30.537 90.896 11.498 -1.406 2.127  -1.963 C18 A1H73 30 
A1H73 N2  N3  N 0 1 Y N N N N N 29.481 93.073 10.899 -2.415 -0.098 -1.230 N2  A1H73 31 
A1H73 C23 C25 C 0 1 Y N N N N N 29.018 95.456 10.149 -3.926 -1.827 -0.129 C23 A1H73 32 
A1H73 F   F3  F 0 1 N N N N N N 29.012 97.671 9.382  -5.511 -3.145 1.041  F   A1H73 33 
A1H73 C25 C26 C 0 1 Y N N N N N 31.081 96.517 9.433  -5.653 -0.770 1.162  C25 A1H73 34 
A1H73 N4  N4  N 0 1 N N N N N N 31.739 97.576 8.952  -6.765 -0.875 1.993  N4  A1H73 35 
A1H73 N3  N5  N 0 1 Y N N N N N 31.807 95.407 9.693  -5.194 0.426  0.840  N3  A1H73 36 
A1H73 H1  H1  H 0 1 N N N N N N 24.815 85.119 9.091  5.286  -4.077 -0.813 H1  A1H73 37 
A1H73 H2  H2  H 0 1 N N N N N N 22.180 86.142 12.284 2.573  -3.782 2.470  H2  A1H73 38 
A1H73 H3  H3  H 0 1 N N N N N N 26.233 90.404 10.054 1.959  -0.495 -3.633 H3  A1H73 39 
A1H73 H4  H4  H 0 1 N N N N N N 26.470 88.911 9.084  3.126  -0.167 -2.319 H4  A1H73 40 
A1H73 H5  H5  H 0 1 N N N N N N 28.347 90.037 8.274  2.431  2.059  -2.639 H5  A1H73 41 
A1H73 H6  H6  H 0 1 N N N N N N 28.421 91.131 9.697  0.849  1.563  -3.328 H6  A1H73 42 
A1H73 H7  H7  H 0 1 N N N N N N 28.161 87.097 8.326  3.656  0.711  -0.153 H7  A1H73 43 
A1H73 H8  H8  H 0 1 N N N N N N 29.495 85.553 6.919  4.838  2.025  1.562  H8  A1H73 44 
A1H73 H9  H9  H 0 1 N N N N N N 33.107 87.400 8.295  1.545  4.731  1.787  H9  A1H73 45 
A1H73 H10 H10 H 0 1 N N N N N N 32.694 92.724 10.495 -3.645 2.771  -0.281 H10 A1H73 46 
A1H73 H11 H11 H 0 1 N N N N N N 23.801 87.825 13.082 0.876  -2.805 0.977  H11 A1H73 47 
A1H73 H12 H12 H 0 1 N N N N N N 26.438 86.802 9.892  3.586  -3.105 -2.304 H12 A1H73 48 
A1H73 H13 H13 H 0 1 N N N N N N 26.711 88.072 12.936 1.224  -2.688 -2.677 H13 A1H73 49 
A1H73 H14 H14 H 0 1 N N N N N N 25.652 89.379 12.305 0.093  -2.562 -1.308 H14 A1H73 50 
A1H73 H15 H15 H 0 1 N N N N N N 29.615 90.803 12.091 -1.138 1.647  -2.905 H15 A1H73 51 
A1H73 H16 H16 H 0 1 N N N N N N 31.410 90.750 12.151 -1.845 3.103  -2.165 H16 A1H73 52 
A1H73 H17 H17 H 0 1 N N N N N N 28.565 92.781 11.175 -1.785 -0.660 -1.706 H17 A1H73 53 
A1H73 H18 H18 H 0 1 N N N N N N 27.952 95.477 10.321 -3.435 -2.711 -0.508 H18 A1H73 54 
A1H73 H19 H19 H 0 1 N N N N N N 32.710 97.353 8.862  -7.101 -1.750 2.244  H19 A1H73 55 
A1H73 H20 H20 H 0 1 N N N N N N 31.368 97.820 8.056  -7.203 -0.075 2.321  H20 A1H73 56 
# 
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 
A1H73 F1  C14 SING N N 1  
A1H73 C13 C14 DOUB Y N 2  
A1H73 C13 C12 SING Y N 3  
A1H73 C14 C15 SING Y N 4  
A1H73 C15 C16 DOUB Y N 5  
A1H73 C12 C11 DOUB Y N 6  
A1H73 N4  C25 SING N N 7  
A1H73 C16 C11 SING Y N 8  
A1H73 C16 C17 SING N N 9  
A1H73 C11 C9  SING N N 10 
A1H73 C8  C7  SING N N 11 
A1H73 C8  C9  SING N N 12 
A1H73 F   C24 SING N N 13 
A1H73 C25 C24 DOUB Y N 14 
A1H73 C25 N3  SING Y N 15 
A1H73 C24 C23 SING Y N 16 
A1H73 N3  C21 DOUB Y N 17 
A1H73 C7  N   SING N N 18 
A1H73 C1  C   DOUB Y N 19 
A1H73 C1  C2  SING Y N 20 
A1H73 C17 O1  DOUB N N 21 
A1H73 C17 N1  SING N N 22 
A1H73 C9  N1  SING N N 23 
A1H73 C9  C10 SING N N 24 
A1H73 C23 C22 DOUB Y N 25 
A1H73 C21 C22 SING Y N 26 
A1H73 C21 C20 SING Y N 27 
A1H73 F2  C2  SING N N 28 
A1H73 C22 N2  SING Y N 29 
A1H73 C   C5  SING Y N 30 
A1H73 N1  C18 SING N N 31 
A1H73 C20 C19 DOUB Y N 32 
A1H73 C2  C3  DOUB Y N 33 
A1H73 N2  C19 SING Y N 34 
A1H73 C19 C18 SING N N 35 
A1H73 N   C10 SING N N 36 
A1H73 N   C6  SING N N 37 
A1H73 C10 O   DOUB N N 38 
A1H73 C5  C6  SING N N 39 
A1H73 C5  C4  DOUB Y N 40 
A1H73 C3  C4  SING Y N 41 
A1H73 C1  H1  SING N N 42 
A1H73 C3  H2  SING N N 43 
A1H73 C7  H3  SING N N 44 
A1H73 C7  H4  SING N N 45 
A1H73 C8  H5  SING N N 46 
A1H73 C8  H6  SING N N 47 
A1H73 C12 H7  SING N N 48 
A1H73 C13 H8  SING N N 49 
A1H73 C15 H9  SING N N 50 
A1H73 C20 H10 SING N N 51 
A1H73 C4  H11 SING N N 52 
A1H73 C   H12 SING N N 53 
A1H73 C6  H13 SING N N 54 
A1H73 C6  H14 SING N N 55 
A1H73 C18 H15 SING N N 56 
A1H73 C18 H16 SING N N 57 
A1H73 N2  H17 SING N N 58 
A1H73 C23 H18 SING N N 59 
A1H73 N4  H19 SING N N 60 
A1H73 N4  H20 SING N N 61 
# 
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 
A1H73 InChI            InChI                1.06  "InChI=1S/C26H20F3N5O2/c27-15-3-1-14(2-4-15)12-33-8-7-26(25(33)36)19-6-5-16(28)9-18(19)24(35)34(26)13-17-10-21-22(31-17)11-20(29)23(30)32-21/h1-6,9-11,31H,7-8,12-13H2,(H2,30,32)/t26-/m0/s1" 
A1H73 InChIKey         InChI                1.06  BJIUKEMXFQJDBZ-SANMLTNESA-N                                                                                                                                                                   
A1H73 SMILES_CANONICAL CACTVS               3.385 "Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F"                                                                                                                          
A1H73 SMILES           CACTVS               3.385 "Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)[nH]c2cc1F"                                                                                                                           
A1H73 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)cc(c(n6)N)F)F)F"                                                                                                                     
A1H73 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)cc(c(n6)N)F)F)F"                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1H73 
_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~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H73 "Create component" 2024-04-10 PDBE 
A1H73 "Initial release"  2024-08-14 RCSB 
# 
