data_A1IW1
# 
_chem_comp.id                                    A1IW1 
_chem_comp.name                                  "(3~{S})-3-[3-oxidanylidene-5-[8-(phenylcarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1~{H}-isoindol-2-yl]piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H30 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        486.562 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IW1 
_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        9HPJ 
_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 
A1IW1 C10  C1  C 0 1 Y N N N N N 152.563 142.755 154.673 0.739  2.453  0.087  C10  A1IW1 1  
A1IW1 C11  C2  C 0 1 Y N N N N N 152.410 141.377 154.833 1.416  1.251  -0.056 C11  A1IW1 2  
A1IW1 C12  C3  C 0 1 Y N N N N N 153.519 140.580 155.103 2.790  1.198  0.178  C12  A1IW1 3  
A1IW1 C13  C4  C 0 1 Y N N N N N 154.778 141.139 155.218 3.469  2.360  0.555  C13  A1IW1 4  
A1IW1 C14  C5  C 0 1 N N N N N N 155.773 140.067 155.550 4.916  1.972  0.728  C14  A1IW1 5  
A1IW1 C16  C6  C 0 1 N N S N N N 155.412 137.549 155.973 6.213  -0.275 0.465  C16  A1IW1 6  
A1IW1 C17  C7  C 0 1 N N N N N N 156.193 136.846 154.874 6.041  -1.410 1.481  C17  A1IW1 7  
A1IW1 C18  C8  C 0 1 N N N N N N 156.689 135.497 155.379 7.280  -2.310 1.422  C18  A1IW1 8  
A1IW1 C19  C9  C 0 1 N N N N N N 157.464 135.625 156.652 7.476  -2.789 0.008  C19  A1IW1 9  
A1IW1 C2   C10 C 0 1 N N N N N N 149.897 148.396 150.755 -6.619 0.142  0.128  C2   A1IW1 10 
A1IW1 C22  C11 C 0 1 N N N N N N 156.204 137.624 157.262 6.467  -0.866 -0.897 C22  A1IW1 11 
A1IW1 C24  C12 C 0 1 N N N N N N 153.619 139.125 155.346 3.767  0.094  0.110  C24  A1IW1 12 
A1IW1 C26  C13 C 0 1 Y N N N N N 154.936 142.507 155.058 2.790  3.549  0.696  C26  A1IW1 13 
A1IW1 C27  C14 C 0 1 Y N N N N N 153.840 143.308 154.790 1.427  3.601  0.463  C27  A1IW1 14 
A1IW1 C28  C15 C 0 1 N N N N N N 151.577 144.967 154.020 -1.360 1.494  0.654  C28  A1IW1 15 
A1IW1 C29  C16 C 0 1 N N N N N N 149.957 145.079 152.070 -3.773 2.183  0.541  C29  A1IW1 16 
A1IW1 C30  C17 C 0 1 N N N N N N 150.732 146.071 151.217 -5.084 2.014  -0.234 C30  A1IW1 17 
A1IW1 C31  C18 C 0 1 Y N N N N N 149.560 148.021 149.349 -6.908 -1.307 0.148  C31  A1IW1 18 
A1IW1 C32  C19 C 0 1 Y N N N N N 150.288 148.545 148.287 -6.495 -2.119 -0.910 C32  A1IW1 19 
A1IW1 C33  C20 C 0 1 Y N N N N N 149.973 148.201 146.984 -6.768 -3.471 -0.885 C33  A1IW1 20 
A1IW1 C34  C21 C 0 1 Y N N N N N 148.934 147.335 146.726 -7.449 -4.023 0.185  C34  A1IW1 21 
A1IW1 C35  C22 C 0 1 Y N N N N N 148.205 146.810 147.770 -7.862 -3.224 1.237  C35  A1IW1 22 
A1IW1 C36  C23 C 0 1 Y N N N N N 148.512 147.148 149.076 -7.590 -1.872 1.228  C36  A1IW1 23 
A1IW1 C4   C24 C 0 1 N N N N N N 150.650 147.732 152.994 -4.417 -0.354 -0.818 C4   A1IW1 24 
A1IW1 C5   C25 C 0 1 N N N N N N 149.841 146.804 153.882 -3.111 -0.169 -0.039 C5   A1IW1 25 
A1IW1 C6   C26 C 0 1 N N N N N N 150.154 145.333 153.573 -2.698 1.299  -0.083 C6   A1IW1 26 
A1IW1 C7   C27 C 0 1 N N N N N N 149.279 144.379 154.418 -2.433 1.732  -1.535 C7   A1IW1 27 
A1IW1 C8   C28 C 0 1 N N N N N N 150.088 143.093 154.470 -0.947 2.153  -1.560 C8   A1IW1 28 
A1IW1 N15  N1  N 0 1 N N N N N N 154.929 138.870 155.609 4.996  0.538  0.427  N15  A1IW1 29 
A1IW1 N21  N2  N 0 1 N N N N N N 157.232 136.741 157.406 7.073  -2.054 -1.039 N21  A1IW1 30 
A1IW1 N3   N3  N 0 1 N N N N N N 150.386 147.449 151.581 -5.418 0.585  -0.293 N3   A1IW1 31 
A1IW1 N9   N4  N 0 1 N N N N N N 151.474 143.560 154.416 -0.636 2.511  -0.152 N9   A1IW1 32 
A1IW1 O1   O1  O 0 1 N N N N N N 149.729 149.543 151.119 -7.465 0.936  0.492  O1   A1IW1 33 
A1IW1 O20  O2  O 0 1 N N N N N N 158.277 134.784 157.020 8.009  -3.860 -0.188 O20  A1IW1 34 
A1IW1 O23  O3  O 0 1 N N N N N N 155.934 138.443 158.132 6.117  -0.255 -1.884 O23  A1IW1 35 
A1IW1 O25  O4  O 0 1 N N N N N N 152.736 138.290 155.321 3.499  -1.053 -0.190 O25  A1IW1 36 
A1IW1 H11  H1  H 0 1 N N N N N N 151.431 140.929 154.747 0.881  0.359  -0.347 H11  A1IW1 37 
A1IW1 H14A H2  H 0 0 N N N N N N 156.539 139.977 154.766 5.540  2.535  0.034  H14A A1IW1 38 
A1IW1 H14B H3  H 0 0 N N N N N N 156.260 140.260 156.517 5.234  2.157  1.754  H14B A1IW1 39 
A1IW1 H16  H4  H 0 1 N N N N N N 154.531 136.924 156.181 7.059  0.348  0.755  H16  A1IW1 40 
A1IW1 H17B H5  H 0 0 N N N N N N 157.053 137.466 154.583 5.939  -0.992 2.482  H17B A1IW1 41 
A1IW1 H17A H6  H 0 0 N N N N N N 155.540 136.692 154.002 5.154  -1.992 1.232  H17A A1IW1 42 
A1IW1 H18B H7  H 0 0 N N N N N N 155.822 134.843 155.555 8.156  -1.745 1.739  H18B A1IW1 43 
A1IW1 H18A H8  H 0 0 N N N N N N 157.337 135.047 154.612 7.140  -3.167 2.081  H18A A1IW1 44 
A1IW1 H26  H9  H 0 1 N N N N N N 155.918 142.949 155.143 3.322  4.443  0.987  H26  A1IW1 45 
A1IW1 H27  H10 H 0 1 N N N N N N 153.974 144.373 154.670 0.897  4.536  0.572  H27  A1IW1 46 
A1IW1 H28A H11 H 0 0 N N N N N N 152.290 145.089 153.192 -1.533 1.863  1.665  H28A A1IW1 47 
A1IW1 H28B H12 H 0 0 N N N N N N 151.892 145.590 154.870 -0.799 0.560  0.682  H28B A1IW1 48 
A1IW1 H29A H13 H 0 0 N N N N N N 148.887 145.167 151.833 -3.457 3.225  0.498  H29A A1IW1 49 
A1IW1 H29B H14 H 0 0 N N N N N N 150.303 144.062 151.834 -3.925 1.891  1.580  H29B A1IW1 50 
A1IW1 H30A H15 H 0 0 N N N N N N 150.487 145.905 150.158 -5.882 2.555  0.275  H30A A1IW1 51 
A1IW1 H30B H16 H 0 0 N N N N N N 151.810 145.916 151.373 -4.964 2.403  -1.245 H30B A1IW1 52 
A1IW1 H32  H17 H 0 1 N N N N N N 151.105 149.225 148.480 -5.964 -1.689 -1.746 H32  A1IW1 53 
A1IW1 H33  H18 H 0 1 N N N N N N 150.545 148.614 146.166 -6.449 -4.100 -1.703 H33  A1IW1 54 
A1IW1 H34  H19 H 0 1 N N N N N N 148.691 147.068 145.708 -7.661 -5.082 0.199  H34  A1IW1 55 
A1IW1 H35  H20 H 0 1 N N N N N N 147.390 146.131 147.568 -8.394 -3.661 2.069  H35  A1IW1 56 
A1IW1 H36  H21 H 0 1 N N N N N N 147.935 146.732 149.888 -7.912 -1.249 2.049  H36  A1IW1 57 
A1IW1 H4A  H22 H 0 1 N N N N N N 151.721 147.586 153.198 -4.245 -0.151 -1.875 H4A  A1IW1 58 
A1IW1 H4B  H23 H 0 1 N N N N N N 150.374 148.774 153.212 -4.773 -1.378 -0.696 H4B  A1IW1 59 
A1IW1 H5B  H24 H 0 1 N N N N N N 150.085 147.010 154.935 -3.259 -0.473 0.997  H5B  A1IW1 60 
A1IW1 H5A  H25 H 0 1 N N N N N N 148.770 146.987 153.712 -2.329 -0.780 -0.489 H5A  A1IW1 61 
A1IW1 H7A  H26 H 0 1 N N N N N N 149.122 144.784 155.429 -2.602 0.897  -2.216 H7A  A1IW1 62 
A1IW1 H7B  H27 H 0 1 N N N N N N 148.305 144.210 153.935 -3.071 2.575  -1.802 H7B  A1IW1 63 
A1IW1 H8B  H28 H 0 1 N N N N N N 149.857 142.448 153.610 -0.322 1.323  -1.888 H8B  A1IW1 64 
A1IW1 H8A  H29 H 0 1 N N N N N N 149.894 142.544 155.403 -0.807 3.014  -2.213 H8A  A1IW1 65 
A1IW1 H21  H30 H 0 1 N N N N N N 157.885 136.929 158.140 7.225  -2.395 -1.934 H21  A1IW1 66 
# 
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 
A1IW1 C34 C33  DOUB Y N 1  
A1IW1 C34 C35  SING Y N 2  
A1IW1 C33 C32  SING Y N 3  
A1IW1 C35 C36  DOUB Y N 4  
A1IW1 C32 C31  DOUB Y N 5  
A1IW1 C36 C31  SING Y N 6  
A1IW1 C31 C2   SING N N 7  
A1IW1 C2  O1   DOUB N N 8  
A1IW1 C2  N3   SING N N 9  
A1IW1 C30 N3   SING N N 10 
A1IW1 C30 C29  SING N N 11 
A1IW1 N3  C4   SING N N 12 
A1IW1 C29 C6   SING N N 13 
A1IW1 C4  C5   SING N N 14 
A1IW1 C6  C5   SING N N 15 
A1IW1 C6  C28  SING N N 16 
A1IW1 C6  C7   SING N N 17 
A1IW1 C28 N9   SING N N 18 
A1IW1 N9  C8   SING N N 19 
A1IW1 N9  C10  SING N N 20 
A1IW1 C7  C8   SING N N 21 
A1IW1 C10 C27  DOUB Y N 22 
A1IW1 C10 C11  SING Y N 23 
A1IW1 C27 C26  SING Y N 24 
A1IW1 C11 C12  DOUB Y N 25 
A1IW1 C17 C18  SING N N 26 
A1IW1 C17 C16  SING N N 27 
A1IW1 C26 C13  DOUB Y N 28 
A1IW1 C12 C13  SING Y N 29 
A1IW1 C12 C24  SING N N 30 
A1IW1 C13 C14  SING N N 31 
A1IW1 O25 C24  DOUB N N 32 
A1IW1 C24 N15  SING N N 33 
A1IW1 C18 C19  SING N N 34 
A1IW1 C14 N15  SING N N 35 
A1IW1 N15 C16  SING N N 36 
A1IW1 C16 C22  SING N N 37 
A1IW1 C19 O20  DOUB N N 38 
A1IW1 C19 N21  SING N N 39 
A1IW1 C22 N21  SING N N 40 
A1IW1 C22 O23  DOUB N N 41 
A1IW1 C11 H11  SING N N 42 
A1IW1 C14 H14A SING N N 43 
A1IW1 C14 H14B SING N N 44 
A1IW1 C16 H16  SING N N 45 
A1IW1 C17 H17B SING N N 46 
A1IW1 C17 H17A SING N N 47 
A1IW1 C18 H18B SING N N 48 
A1IW1 C18 H18A SING N N 49 
A1IW1 C26 H26  SING N N 50 
A1IW1 C27 H27  SING N N 51 
A1IW1 C28 H28A SING N N 52 
A1IW1 C28 H28B SING N N 53 
A1IW1 C29 H29A SING N N 54 
A1IW1 C29 H29B SING N N 55 
A1IW1 C30 H30A SING N N 56 
A1IW1 C30 H30B SING N N 57 
A1IW1 C32 H32  SING N N 58 
A1IW1 C33 H33  SING N N 59 
A1IW1 C34 H34  SING N N 60 
A1IW1 C35 H35  SING N N 61 
A1IW1 C36 H36  SING N N 62 
A1IW1 C4  H4A  SING N N 63 
A1IW1 C4  H4B  SING N N 64 
A1IW1 C5  H5B  SING N N 65 
A1IW1 C5  H5A  SING N N 66 
A1IW1 C7  H7A  SING N N 67 
A1IW1 C7  H7B  SING N N 68 
A1IW1 C8  H8B  SING N N 69 
A1IW1 C8  H8A  SING N N 70 
A1IW1 N21 H21  SING N N 71 
# 
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 
A1IW1 InChI            InChI                1.06  "InChI=1S/C28H30N4O4/c33-24-9-8-23(25(34)29-24)32-17-20-6-7-21(16-22(20)27(32)36)31-15-12-28(18-31)10-13-30(14-11-28)26(35)19-4-2-1-3-5-19/h1-7,16,23H,8-15,17-18H2,(H,29,33,34)/t23-/m0/s1" 
A1IW1 InChIKey         InChI                1.06  MMJAYQPOAOAOHR-QHCPKHFHSA-N                                                                                                                                                                  
A1IW1 SMILES_CANONICAL CACTVS               3.385 "O=C1CC[C@H](N2Cc3ccc(cc3C2=O)N4CCC5(CCN(CC5)C(=O)c6ccccc6)C4)C(=O)N1"                                                                                                                       
A1IW1 SMILES           CACTVS               3.385 "O=C1CC[CH](N2Cc3ccc(cc3C2=O)N4CCC5(CCN(CC5)C(=O)c6ccccc6)C4)C(=O)N1"                                                                                                                        
A1IW1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)N2CCC3(CC2)CCN(C3)c4ccc5c(c4)C(=O)N(C5)[C@H]6CCC(=O)NC6=O"                                                                                                                   
A1IW1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(=O)N2CCC3(CC2)CCN(C3)c4ccc5c(c4)C(=O)N(C5)C6CCC(=O)NC6=O"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IW1 
_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})-3-[3-oxidanylidene-5-[8-(phenylcarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1~{H}-isoindol-2-yl]piperidine-2,6-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 
A1IW1 "Create component" 2024-12-19 PDBE 
A1IW1 "Initial release"  2025-12-03 RCSB 
# 
