data_A1H8B
# 
_chem_comp.id                                    A1H8B 
_chem_comp.name                                  "(3~{S})-2-[(5-azanyl-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 H21 F2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-12 
_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                        473.474 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8B 
_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        9EYW 
_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 
A1H8B C1  C1  C 0 1 Y N N N N N 22.300 86.227 11.441 4.688  3.206  0.374  C1  A1H8B 1  
A1H8B C2  C2  C 0 1 Y N N N N N 22.875 85.306 10.607 4.470  3.392  -0.980 C2  A1H8B 2  
A1H8B C3  C3  C 0 1 Y N N N N N 24.193 85.356 10.242 3.201  3.224  -1.506 C3  A1H8B 3  
A1H8B C7  C4  C 0 1 N N N N N N 25.977 89.652 9.978  1.822  0.004  2.629  C7  A1H8B 4  
A1H8B C8  C5  C 0 1 N N N N N N 27.296 90.295 9.572  1.102  -1.363 2.595  C8  A1H8B 5  
A1H8B C9  C6  C 0 1 N N S N N N 28.378 89.390 10.204 0.506  -1.365 1.176  C9  A1H8B 6  
A1H8B C10 C7  C 0 1 N N N N N N 27.634 88.734 11.391 0.386  0.089  0.804  C10 A1H8B 7  
A1H8B C11 C8  C 0 1 Y N N N N N 28.927 88.351 9.252  1.398  -2.106 0.222  C11 A1H8B 8  
A1H8B C12 C9  C 0 1 Y N N N N N 28.271 87.403 8.481  2.705  -1.948 -0.175 C12 A1H8B 9  
A1H8B C13 C10 C 0 1 Y N N N N N 28.997 86.561 7.654  3.261  -2.819 -1.097 C13 A1H8B 10 
A1H8B C14 C11 C 0 1 Y N N N N N 30.366 86.700 7.617  2.503  -3.853 -1.622 C14 A1H8B 11 
A1H8B C15 C12 C 0 1 Y N N N N N 31.055 87.633 8.359  1.189  -4.022 -1.230 C15 A1H8B 12 
A1H8B C16 C13 C 0 1 Y N N N N N 30.304 88.470 9.181  0.623  -3.147 -0.302 C16 A1H8B 13 
A1H8B C19 C14 C 0 1 Y N N N N N 29.699 92.505 11.073 -2.793 -0.662 1.149  C19 A1H8B 14 
A1H8B C20 C15 C 0 1 Y N N N N N 30.778 93.276 10.677 -3.845 -0.984 0.377  C20 A1H8B 15 
A1H8B C21 C16 C 0 1 Y N N N N N 30.262 94.543 10.256 -4.351 0.262  -0.203 C21 A1H8B 16 
A1H8B C22 C17 C 0 1 Y N N N N N 28.878 94.518 10.424 -3.520 1.282  0.293  C22 A1H8B 17 
A1H8B C24 C18 C 0 1 Y N N N N N 28.743 96.729 9.604  -4.812 2.851  -0.949 C24 A1H8B 18 
A1H8B F1  F1  F 0 1 N N N N N N 22.101 84.300 10.118 5.496  3.739  -1.789 F1  A1H8B 19 
A1H8B C4  C19 C 0 1 Y N N N N N 24.973 86.385 10.743 2.152  2.870  -0.678 C4  A1H8B 20 
A1H8B C5  C20 C 0 1 Y N N N N N 24.436 87.345 11.593 2.371  2.685  0.674  C5  A1H8B 21 
A1H8B C   C21 C 0 1 Y N N N N N 23.093 87.250 11.934 3.638  2.852  1.200  C   A1H8B 22 
A1H8B C6  C22 C 0 1 N N N N N N 25.291 88.464 12.140 1.226  2.299  1.576  C6  A1H8B 23 
A1H8B N   N1  N 0 1 N N N N N N 26.317 88.925 11.204 1.127  0.839  1.641  N   A1H8B 24 
A1H8B O   O1  O 0 1 N N N N N N 28.148 88.172 12.338 -0.280 0.521  -0.114 O   A1H8B 25 
A1H8B N1  N2  N 0 1 N N N N N N 29.610 90.074 10.640 -0.791 -2.034 1.157  N1  A1H8B 26 
A1H8B C17 C23 C 0 1 N N N N N N 30.741 89.558 10.085 -0.723 -3.070 0.299  C17 A1H8B 27 
A1H8B O1  O2  O 0 1 N N N N N N 31.872 89.954 10.299 -1.638 -3.831 0.055  O1  A1H8B 28 
A1H8B F   F2  F 0 1 N N N N N N 31.079 85.873 6.808  3.052  -4.701 -2.520 F   A1H8B 29 
A1H8B C18 C24 C 0 1 N N N N N N 29.634 91.131 11.638 -1.968 -1.645 1.939  C18 A1H8B 30 
A1H8B N2  N3  N 0 1 Y N N N N N 28.574 93.270 10.935 -2.580 0.686  1.107  N2  A1H8B 31 
A1H8B C23 C25 C 0 1 Y N N N N N 28.089 95.613 10.100 -3.761 2.599  -0.091 C23 A1H8B 32 
A1H8B C25 C26 C 0 1 Y N N N N N 30.161 96.706 9.452  -5.605 1.794  -1.397 C25 A1H8B 33 
A1H8B N4  N4  N 0 1 N N N N N N 30.823 97.773 8.971  -6.664 2.052  -2.262 N4  A1H8B 34 
A1H8B N3  N5  N 0 1 Y N N N N N 30.913 95.622 9.775  -5.358 0.551  -1.025 N3  A1H8B 35 
A1H8B H1  H1  H 0 1 N N N N N N 21.256 86.158 11.707 5.679  3.333  0.784  H1  A1H8B 36 
A1H8B H2  H2  H 0 1 N N N N N N 24.614 84.613 9.581  3.030  3.369  -2.563 H2  A1H8B 37 
A1H8B H3  H3  H 0 1 N N N N N N 25.210 90.416 10.173 1.742  0.448  3.621  H3  A1H8B 38 
A1H8B H4  H4  H 0 1 N N N N N N 25.618 88.963 9.199  2.870  -0.113 2.352  H4  A1H8B 39 
A1H8B H5  H5  H 0 1 N N N N N N 27.398 90.316 8.477  1.811  -2.182 2.722  H5  A1H8B 40 
A1H8B H6  H6  H 0 1 N N N N N N 27.367 91.319 9.966  0.316  -1.410 3.349  H6  A1H8B 41 
A1H8B H7  H7  H 0 1 N N N N N N 27.195 87.321 8.525  3.299  -1.143 0.232  H7  A1H8B 42 
A1H8B H8  H8  H 0 1 N N N N N N 28.501 85.814 7.053  4.287  -2.691 -1.408 H8  A1H8B 43 
A1H8B H9  H9  H 0 1 N N N N N N 32.131 87.712 8.306  0.600  -4.828 -1.642 H9  A1H8B 44 
A1H8B H10 H10 H 0 1 N N N N N N 31.816 92.977 10.684 -4.243 -1.975 0.214  H10 A1H8B 45 
A1H8B H11 H11 H 0 1 N N N N N N 28.182 97.612 9.334  -5.025 3.862  -1.266 H11 A1H8B 46 
A1H8B H12 H12 H 0 1 N N N N N N 26.016 86.443 10.469 1.162  2.738  -1.088 H12 A1H8B 47 
A1H8B H13 H13 H 0 1 N N N N N N 22.660 87.986 12.595 3.809  2.703  2.256  H13 A1H8B 48 
A1H8B H14 H14 H 0 1 N N N N N N 25.788 88.107 13.054 1.402  2.697  2.576  H14 A1H8B 49 
A1H8B H15 H15 H 0 1 N N N N N N 24.637 89.314 12.386 0.298  2.709  1.180  H15 A1H8B 50 
A1H8B H16 H16 H 0 1 N N N N N N 28.721 91.051 12.246 -1.647 -1.182 2.872  H16 A1H8B 51 
A1H8B H17 H17 H 0 1 N N N N N N 30.515 90.980 12.279 -2.566 -2.529 2.159  H17 A1H8B 52 
A1H8B H18 H18 H 0 1 N N N N N N 27.651 92.966 11.173 -1.877 1.155  1.583  H18 A1H8B 53 
A1H8B H19 H19 H 0 1 N N N N N N 27.017 95.596 10.228 -3.140 3.404  0.273  H19 A1H8B 54 
A1H8B H20 H20 H 0 1 N N N N N N 31.801 97.570 8.934  -6.846 2.960  -2.549 H20 A1H8B 55 
A1H8B H21 H21 H 0 1 N N N N N N 30.492 97.984 8.051  -7.221 1.323  -2.578 H21 A1H8B 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 
A1H8B F   C14 SING N N 1  
A1H8B C14 C13 DOUB Y N 2  
A1H8B C14 C15 SING Y N 3  
A1H8B C13 C12 SING Y N 4  
A1H8B C15 C16 DOUB Y N 5  
A1H8B C12 C11 DOUB Y N 6  
A1H8B N4  C25 SING N N 7  
A1H8B C16 C11 SING Y N 8  
A1H8B C16 C17 SING N N 9  
A1H8B C11 C9  SING N N 10 
A1H8B C25 C24 DOUB Y N 11 
A1H8B C25 N3  SING Y N 12 
A1H8B C8  C7  SING N N 13 
A1H8B C8  C9  SING N N 14 
A1H8B C24 C23 SING Y N 15 
A1H8B N3  C21 DOUB Y N 16 
A1H8B C7  N   SING N N 17 
A1H8B C17 O1  DOUB N N 18 
A1H8B C17 N1  SING N N 19 
A1H8B C23 C22 DOUB Y N 20 
A1H8B F1  C2  SING N N 21 
A1H8B C9  N1  SING N N 22 
A1H8B C9  C10 SING N N 23 
A1H8B C3  C2  DOUB Y N 24 
A1H8B C3  C4  SING Y N 25 
A1H8B C21 C22 SING Y N 26 
A1H8B C21 C20 SING Y N 27 
A1H8B C22 N2  SING Y N 28 
A1H8B C2  C1  SING Y N 29 
A1H8B N1  C18 SING N N 30 
A1H8B C20 C19 DOUB Y N 31 
A1H8B C4  C5  DOUB Y N 32 
A1H8B N2  C19 SING Y N 33 
A1H8B C19 C18 SING N N 34 
A1H8B N   C10 SING N N 35 
A1H8B N   C6  SING N N 36 
A1H8B C10 O   DOUB N N 37 
A1H8B C1  C   DOUB Y N 38 
A1H8B C5  C   SING Y N 39 
A1H8B C5  C6  SING N N 40 
A1H8B C1  H1  SING N N 41 
A1H8B C3  H2  SING N N 42 
A1H8B C7  H3  SING N N 43 
A1H8B C7  H4  SING N N 44 
A1H8B C8  H5  SING N N 45 
A1H8B C8  H6  SING N N 46 
A1H8B C12 H7  SING N N 47 
A1H8B C13 H8  SING N N 48 
A1H8B C15 H9  SING N N 49 
A1H8B C20 H10 SING N N 50 
A1H8B C24 H11 SING N N 51 
A1H8B C4  H12 SING N N 52 
A1H8B C   H13 SING N N 53 
A1H8B C6  H14 SING N N 54 
A1H8B C6  H15 SING N N 55 
A1H8B C18 H16 SING N N 56 
A1H8B C18 H17 SING N N 57 
A1H8B N2  H18 SING N N 58 
A1H8B C23 H19 SING N N 59 
A1H8B N4  H20 SING N N 60 
A1H8B N4  H21 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 
A1H8B InChI            InChI                1.06  "InChI=1S/C26H21F2N5O2/c27-16-3-1-15(2-4-16)13-32-10-9-26(25(32)35)20-6-5-17(28)11-19(20)24(34)33(26)14-18-12-22-21(30-18)7-8-23(29)31-22/h1-8,11-12,30H,9-10,13-14H2,(H2,29,31)/t26-/m0/s1" 
A1H8B InChIKey         InChI                1.06  TWPCXFCEZJPTDU-SANMLTNESA-N                                                                                                                                                                  
A1H8B SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]35CCN(Cc6ccc(F)cc6)C5=O)cc2n1"                                                                                                                          
A1H8B SMILES           CACTVS               3.385 "Nc1ccc2[nH]c(CN3C(=O)c4cc(F)ccc4[C]35CCN(Cc6ccc(F)cc6)C5=O)cc2n1"                                                                                                                           
A1H8B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CC[C@@]3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F"                                                                                                                       
A1H8B SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CN2CCC3(C2=O)c4ccc(cc4C(=O)N3Cc5cc6c([nH]5)ccc(n6)N)F)F"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H8B 
_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-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 
A1H8B "Create component" 2024-04-12 PDBE 
A1H8B "Initial release"  2024-08-14 RCSB 
# 
