data_A1IH0
# 
_chem_comp.id                                    A1IH0 
_chem_comp.name                                  "1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 Cl F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        426.911 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IH0 
_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        9G1T 
_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 
A1IH0 C1   C1  C  0 1 N N N N N N 345.050 20.620 198.617 0.639  2.479  0.045  C1   A1IH0 1  
A1IH0 C2   C2  C  0 1 N N N N N N 343.597 21.045 198.296 -0.155 1.219  -0.313 C2   A1IH0 2  
A1IH0 C11  C3  C  0 1 N N N N N N 345.704 19.248 196.537 2.781  3.335  0.999  C11  A1IH0 3  
A1IH0 C13  C4  C  0 1 Y N N N N N 348.205 21.446 198.163 2.362  -0.103 -0.394 C13  A1IH0 4  
A1IH0 C14  C5  C  0 1 N N N N N N 342.685 23.162 197.449 -1.482 -0.045 1.311  C14  A1IH0 5  
A1IH0 C16  C6  C  0 1 N N N N N N 342.599 24.238 196.440 -2.678 0.234  0.514  C16  A1IH0 6  
A1IH0 C17  C7  C  0 1 N N N N N N 343.120 25.452 196.655 -3.896 -0.097 0.987  C17  A1IH0 7  
A1IH0 C18  C8  C  0 1 Y N N N N N 343.076 26.593 195.665 -5.098 0.184  0.186  C18  A1IH0 8  
A1IH0 C19  C9  C  0 1 Y N N N N N 343.633 26.375 194.400 -4.981 0.788  -1.070 C19  A1IH0 9  
A1IH0 C20  C10 C  0 1 Y N N N N N 343.628 27.384 193.435 -6.111 1.042  -1.817 C20  A1IH0 10 
A1IH0 C21  C11 C  0 1 Y N N N N N 343.062 28.627 193.729 -7.360 0.702  -1.327 C21  A1IH0 11 
A1IH0 C22  C12 C  0 1 Y N N N N N 342.504 28.853 194.990 -7.485 0.104  -0.085 C22  A1IH0 12 
A1IH0 C23  C13 C  0 1 Y N N N N N 342.511 27.841 195.953 -6.363 -0.157 0.674  C23  A1IH0 13 
A1IH0 C24  C14 C  0 1 Y N N N N N 348.143 22.067 199.414 1.458  -0.504 -1.368 C24  A1IH0 14 
A1IH0 C25  C15 C  0 1 Y N N N N N 348.906 23.205 199.673 1.109  -1.836 -1.480 C25  A1IH0 15 
A1IH0 C26  C16 C  0 1 Y N N N N N 349.738 23.734 198.689 1.660  -2.771 -0.622 C26  A1IH0 16 
A1IH0 C27  C17 C  0 1 Y N N N N N 349.804 23.122 197.437 2.563  -2.374 0.352  C27  A1IH0 17 
A1IH0 C28  C18 C  0 1 Y N N N N N 349.042 21.983 197.176 2.915  -1.042 0.467  C28  A1IH0 18 
A1IH0 N3   N1  N  0 1 N N N N N N 343.512 22.095 197.293 -0.275 0.378  0.886  N3   A1IH0 19 
A1IH0 C4   C19 C  0 1 N N N N N N 344.340 22.030 196.100 0.948  0.006  1.612  C4   A1IH0 20 
A1IH0 C5   C20 C  0 1 N N N N N N 345.808 21.729 196.478 1.728  1.281  1.948  C5   A1IH0 21 
A1IH0 C6   C21 C  0 1 N N N N N N 346.034 20.494 197.412 1.981  2.074  0.662  C6   A1IH0 22 
A1IH0 N7   N2  N  0 1 N N N N N N 347.416 20.293 197.897 2.721  1.246  -0.284 N7   A1IH0 23 
A1IH0 C8   C22 C  0 1 N N N N N N 347.961 19.061 198.117 3.717  1.691  -1.050 C8   A1IH0 24 
A1IH0 C9   C23 C  0 1 N N N N N N 347.246 17.753 197.882 4.237  3.099  -1.001 C9   A1IH0 25 
A1IH0 C10  C24 C  0 1 N N N N N N 345.810 17.923 197.326 3.215  4.006  -0.309 C10  A1IH0 26 
A1IH0 O12  O1  O  0 1 N N N N N N 349.101 18.945 198.528 4.232  0.917  -1.829 O12  A1IH0 27 
A1IH0 O15  O2  O  0 1 N N N N N N 341.971 23.284 198.430 -1.577 -0.659 2.357  O15  A1IH0 28 
A1IH0 CL29 CL1 CL 0 0 N N N N N N 350.700 25.160 199.019 1.219  -4.444 -0.765 CL29 A1IH0 29 
A1IH0 F30  F1  F  0 1 N N N N N N 350.599 23.623 196.494 3.099  -3.289 1.189  F30  A1IH0 30 
A1IH0 H1   H1  H  0 1 N N N N N N 345.007 19.640 199.114 0.814  3.067  -0.856 H1   A1IH0 31 
A1IH0 H2   H2  H  0 1 N N N N N N 345.468 21.365 199.310 0.073  3.073  0.763  H2   A1IH0 32 
A1IH0 H3   H3  H  0 1 N N N N N N 343.127 21.408 199.222 -1.149 1.500  -0.662 H3   A1IH0 33 
A1IH0 H4   H4  H  0 1 N N N N N N 343.049 20.165 197.927 0.366  0.669  -1.097 H4   A1IH0 34 
A1IH0 H5   H5  H  0 1 N N N N N N 346.409 19.213 195.693 2.157  4.021  1.572  H5   A1IH0 35 
A1IH0 H6   H6  H  0 1 N N N N N N 344.678 19.349 196.153 3.662  3.065  1.582  H6   A1IH0 36 
A1IH0 H7   H7  H  0 1 N N N N N N 342.102 24.039 195.502 -2.584 0.704  -0.454 H7   A1IH0 37 
A1IH0 H8   H8  H  0 1 N N N N N N 343.606 25.629 197.603 -3.989 -0.567 1.955  H8   A1IH0 38 
A1IH0 H9   H9  H  0 1 N N N N N N 344.072 25.416 194.168 -4.007 1.054  -1.453 H9   A1IH0 39 
A1IH0 H10  H10 H  0 1 N N N N N N 344.061 27.204 192.462 -6.022 1.508  -2.787 H10  A1IH0 40 
A1IH0 H11  H11 H  0 1 N N N N N N 343.056 29.410 192.985 -8.242 0.904  -1.917 H11  A1IH0 41 
A1IH0 H12  H12 H  0 1 N N N N N N 342.066 29.813 195.221 -8.462 -0.158 0.291  H12  A1IH0 42 
A1IH0 H13  H13 H  0 1 N N N N N N 342.078 28.023 196.926 -6.462 -0.628 1.641  H13  A1IH0 43 
A1IH0 H14  H14 H  0 1 N N N N N N 347.501 21.663 200.183 1.027  0.225  -2.039 H14  A1IH0 44 
A1IH0 H15  H15 H  0 1 N N N N N N 348.852 23.679 200.642 0.405  -2.148 -2.237 H15  A1IH0 45 
A1IH0 H16  H16 H  0 1 N N N N N N 349.098 21.512 196.206 3.618  -0.732 1.226  H16  A1IH0 46 
A1IH0 H17  H17 H  0 1 N N N N N N 344.292 22.994 195.573 0.683  -0.513 2.533  H17  A1IH0 47 
A1IH0 H18  H18 H  0 1 N N N N N N 343.965 21.233 195.441 1.560  -0.643 0.987  H18  A1IH0 48 
A1IH0 H19  H19 H  0 1 N N N N N N 346.367 21.554 195.547 1.150  1.889  2.642  H19  A1IH0 49 
A1IH0 H20  H20 H  0 1 N N N N N N 346.213 22.616 196.988 2.682  1.014  2.404  H20  A1IH0 50 
A1IH0 H21  H21 H  0 1 N N N N N N 347.187 17.212 198.838 5.174  3.120  -0.445 H21  A1IH0 51 
A1IH0 H22  H22 H  0 1 N N N N N N 347.830 17.162 197.162 4.409  3.458  -2.016 H22  A1IH0 52 
A1IH0 H23  H23 H  0 1 N N N N N N 345.095 17.938 198.162 2.349  4.143  -0.956 H23  A1IH0 53 
A1IH0 H24  H24 H  0 1 N N N N N N 345.576 17.081 196.658 3.670  4.973  -0.093 H24  A1IH0 54 
# 
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 
A1IH0 C20 C21  DOUB Y N 1  
A1IH0 C20 C19  SING Y N 2  
A1IH0 C21 C22  SING Y N 3  
A1IH0 C19 C18  DOUB Y N 4  
A1IH0 C22 C23  DOUB Y N 5  
A1IH0 C18 C23  SING Y N 6  
A1IH0 C18 C17  SING N N 7  
A1IH0 C4  C5   SING N N 8  
A1IH0 C4  N3   SING N N 9  
A1IH0 C16 C17  DOUB N E 10 
A1IH0 C16 C14  SING N N 11 
A1IH0 C5  C6   SING N N 12 
A1IH0 F30 C27  SING N N 13 
A1IH0 C11 C10  SING N N 14 
A1IH0 C11 C6   SING N N 15 
A1IH0 C28 C27  DOUB Y N 16 
A1IH0 C28 C13  SING Y N 17 
A1IH0 N3  C14  SING N N 18 
A1IH0 N3  C2   SING N N 19 
A1IH0 C10 C9   SING N N 20 
A1IH0 C6  N7   SING N N 21 
A1IH0 C6  C1   SING N N 22 
A1IH0 C27 C26  SING Y N 23 
A1IH0 C14 O15  DOUB N N 24 
A1IH0 C9  C8   SING N N 25 
A1IH0 N7  C8   SING N N 26 
A1IH0 N7  C13  SING N N 27 
A1IH0 C8  O12  DOUB N N 28 
A1IH0 C13 C24  DOUB Y N 29 
A1IH0 C2  C1   SING N N 30 
A1IH0 C26 CL29 SING N N 31 
A1IH0 C26 C25  DOUB Y N 32 
A1IH0 C24 C25  SING Y N 33 
A1IH0 C1  H1   SING N N 34 
A1IH0 C1  H2   SING N N 35 
A1IH0 C2  H3   SING N N 36 
A1IH0 C2  H4   SING N N 37 
A1IH0 C11 H5   SING N N 38 
A1IH0 C11 H6   SING N N 39 
A1IH0 C16 H7   SING N N 40 
A1IH0 C17 H8   SING N N 41 
A1IH0 C19 H9   SING N N 42 
A1IH0 C20 H10  SING N N 43 
A1IH0 C21 H11  SING N N 44 
A1IH0 C22 H12  SING N N 45 
A1IH0 C23 H13  SING N N 46 
A1IH0 C24 H14  SING N N 47 
A1IH0 C25 H15  SING N N 48 
A1IH0 C28 H16  SING N N 49 
A1IH0 C4  H17  SING N N 50 
A1IH0 C4  H18  SING N N 51 
A1IH0 C5  H19  SING N N 52 
A1IH0 C5  H20  SING N N 53 
A1IH0 C9  H21  SING N N 54 
A1IH0 C9  H22  SING N N 55 
A1IH0 C10 H23  SING N N 56 
A1IH0 C10 H24  SING N N 57 
# 
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 
A1IH0 InChI            InChI                1.06  "InChI=1S/C24H24ClFN2O2/c25-20-10-9-19(17-21(20)26)28-23(30)7-4-12-24(28)13-15-27(16-14-24)22(29)11-8-18-5-2-1-3-6-18/h1-3,5-6,8-11,17H,4,7,12-16H2/b11-8+" 
A1IH0 InChIKey         InChI                1.06  QOKKDKNMZGDVHI-DHZHZOJOSA-N                                                                                                                                 
A1IH0 SMILES_CANONICAL CACTVS               3.385 "Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3)C(=O)\C=C\c4ccccc4"                                                                                                      
A1IH0 SMILES           CACTVS               3.385 "Fc1cc(ccc1Cl)N2C(=O)CCCC23CCN(CC3)C(=O)C=Cc4ccccc4"                                                                                                        
A1IH0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)/C=C/C(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl)CC2"                                                                                                  
A1IH0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C=CC(=O)N2CCC3(CCCC(=O)N3c4ccc(c(c4)F)Cl)CC2"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IH0 
_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        "1-(4-chloranyl-3-fluoranyl-phenyl)-9-[(~{E})-3-phenylprop-2-enoyl]-1,9-diazaspiro[5.5]undecan-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 
A1IH0 "Create component" 2024-07-10 PDBE 
A1IH0 "Initial release"  2025-02-26 RCSB 
# 
