data_A1IHO
# 
_chem_comp.id                                    A1IHO 
_chem_comp.name                                  "1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H21 F5 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_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                        456.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IHO 
_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        9G0V 
_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 
A1IHO C1  C1  C 0 1 N N N N N N 4.396 21.955 25.266 -1.545 0.128  -1.609 C1  A1IHO 1  
A1IHO C3  C2  C 0 1 N N N N N N 2.992 20.893 27.007 -0.902 1.613  0.196  C3  A1IHO 2  
A1IHO C11 C3  C 0 1 N N N N N N 5.147 18.307 26.201 -4.439 2.581  -0.968 C11 A1IHO 3  
A1IHO C13 C4  C 0 1 Y N N N N N 7.385 21.158 27.283 -2.852 -0.490 0.445  C13 A1IHO 4  
A1IHO C14 C5  C 0 1 Y N N N N N 7.933 21.556 26.066 -1.866 -0.559 1.420  C14 A1IHO 5  
A1IHO C15 C6  C 0 1 Y N N N N N 8.767 22.663 25.949 -1.082 -1.691 1.530  C15 A1IHO 6  
A1IHO C16 C7  C 0 1 Y N N N N N 9.035 23.423 27.063 -1.277 -2.757 0.669  C16 A1IHO 7  
A1IHO C17 C8  C 0 1 Y N N N N N 8.506 23.063 28.296 -2.261 -2.691 -0.306 C17 A1IHO 8  
A1IHO C18 C9  C 0 1 Y N N N N N 7.679 21.922 28.425 -3.052 -1.561 -0.415 C18 A1IHO 9  
A1IHO C21 C10 C 0 1 Y N N N N N 2.846 23.293 26.668 0.689  0.256  -0.883 C21 A1IHO 10 
A1IHO C22 C11 C 0 1 Y N N N N N 2.942 24.482 25.931 1.878  0.905  -0.557 C22 A1IHO 11 
A1IHO C23 C12 C 0 1 Y N N N N N 2.377 25.652 26.463 3.024  0.138  -0.396 C23 A1IHO 12 
A1IHO C25 C13 C 0 1 Y N N N N N 1.651 24.465 28.349 1.805  -1.759 -0.867 C25 A1IHO 13 
A1IHO C28 C14 C 0 1 N N N N N N 3.698 27.223 25.195 5.337  -0.135 0.069  C28 A1IHO 14 
A1IHO C29 C15 C 0 1 N N N N N N 4.143 28.629 25.667 6.568  0.700  0.424  C29 A1IHO 15 
A1IHO N2  N1  N 0 1 N N N N N N 3.382 22.101 26.294 -0.481 0.978  -1.059 N2  A1IHO 16 
A1IHO C4  C16 C 0 1 N N N N N N 4.181 20.128 27.633 -2.111 2.513  -0.067 C4  A1IHO 17 
A1IHO C5  C17 C 0 1 N N N N N N 5.327 19.801 26.631 -3.254 1.669  -0.640 C5  A1IHO 18 
A1IHO C6  C18 C 0 1 N N N N N N 5.051 20.544 25.270 -2.773 0.986  -1.924 C6  A1IHO 19 
A1IHO N7  N2  N 0 1 N N N N N N 6.666 19.933 27.289 -3.648 0.657  0.333  N7  A1IHO 20 
A1IHO C8  C19 C 0 1 N N N N N N 7.338 18.829 27.771 -4.718 0.754  1.122  C8  A1IHO 21 
A1IHO C9  C20 C 0 1 N N N N N N 6.791 17.421 27.806 -5.684 1.903  1.073  C9  A1IHO 22 
A1IHO C10 C21 C 0 1 N N N N N N 5.318 17.326 27.382 -5.045 3.088  0.346  C10 A1IHO 23 
A1IHO O12 O1  O 0 1 N N N N N N 8.448 18.890 28.271 -4.923 -0.134 1.922  O12 A1IHO 24 
A1IHO F19 F1  F 0 1 N N N N N N 8.844 23.819 29.339 -2.451 -3.732 -1.147 F19 A1IHO 25 
A1IHO F20 F2  F 0 1 N N N N N N 9.767 24.509 26.937 -0.509 -3.862 0.778  F20 A1IHO 26 
A1IHO N24 N3  N 0 1 Y N N N N N 1.732 25.608 27.650 2.948  -1.180 -0.558 N24 A1IHO 27 
A1IHO N26 N4  N 0 1 Y N N N N N 2.225 23.348 27.868 0.696  -1.067 -1.028 N26 A1IHO 28 
A1IHO O27 O2  O 0 1 N N N N N N 2.434 26.863 25.762 4.205  0.724  -0.079 O27 A1IHO 29 
A1IHO F30 F3  F 0 1 N N N N N N 5.289 28.479 26.395 6.339  1.380  1.625  F30 A1IHO 30 
A1IHO F31 F4  F 0 1 N N N N N N 4.348 29.430 24.571 7.676  -0.141 0.569  F31 A1IHO 31 
A1IHO F32 F5  F 0 1 N N N N N N 3.224 29.220 26.484 6.815  1.625  -0.596 F32 A1IHO 32 
A1IHO H1  H1  H 0 1 N N N N N N 5.180 22.708 25.435 -1.192 -0.351 -2.522 H1  A1IHO 33 
A1IHO H2  H2  H 0 1 N N N N N N 3.930 22.124 24.284 -1.813 -0.635 -0.879 H2  A1IHO 34 
A1IHO H3  H3  H 0 1 N N N N N N 2.298 21.174 27.812 -1.173 0.843  0.919  H3  A1IHO 35 
A1IHO H4  H4  H 0 1 N N N N N N 2.481 20.222 26.300 -0.082 2.212  0.593  H4  A1IHO 36 
A1IHO H5  H5  H 0 1 N N N N N N 4.139 18.180 25.780 -4.095 3.427  -1.563 H5  A1IHO 37 
A1IHO H6  H6  H 0 1 N N N N N N 5.897 18.068 25.433 -5.189 2.019  -1.525 H6  A1IHO 38 
A1IHO H7  H7  H 0 1 N N N N N N 7.702 20.984 25.180 -1.712 0.272  2.092  H7  A1IHO 39 
A1IHO H8  H8  H 0 1 N N N N N N 9.199 22.923 24.994 -0.315 -1.744 2.289  H8  A1IHO 40 
A1IHO H9  H9  H 0 1 N N N N N N 7.279 21.642 29.388 -3.822 -1.511 -1.171 H9  A1IHO 41 
A1IHO H10 H10 H 0 1 N N N N N N 3.441 24.497 24.973 1.907  1.978  -0.432 H10 A1IHO 42 
A1IHO H11 H11 H 0 1 N N N N N N 1.127 24.442 29.293 1.777  -2.831 -0.991 H11 A1IHO 43 
A1IHO H12 H12 H 0 1 N N N N N N 3.612 27.223 24.098 5.515  -0.665 -0.867 H12 A1IHO 44 
A1IHO H13 H13 H 0 1 N N N N N N 4.453 26.485 25.504 5.144  -0.856 0.864  H13 A1IHO 45 
A1IHO H14 H14 H 0 1 N N N N N N 3.803 19.181 28.046 -2.432 2.974  0.867  H14 A1IHO 46 
A1IHO H15 H15 H 0 1 N N N N N N 4.597 20.742 28.445 -1.838 3.290  -0.781 H15 A1IHO 47 
A1IHO H16 H16 H 0 1 N N N N N N 4.394 19.889 24.679 -2.508 1.743  -2.663 H16 A1IHO 48 
A1IHO H17 H17 H 0 1 N N N N N N 6.021 20.644 24.762 -3.567 0.353  -2.320 H17 A1IHO 49 
A1IHO H18 H18 H 0 1 N N N N N N 6.883 17.037 28.833 -6.586 1.596  0.544  H18 A1IHO 50 
A1IHO H19 H19 H 0 1 N N N N N N 7.390 16.798 27.126 -5.944 2.200  2.089  H19 A1IHO 51 
A1IHO H20 H20 H 0 1 N N N N N N 4.661 17.615 28.216 -4.262 3.522  0.968  H20 A1IHO 52 
A1IHO H21 H21 H 0 1 N N N N N N 5.078 16.301 27.064 -5.805 3.841  0.133  H21 A1IHO 53 
# 
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 
A1IHO F31 C29 SING N N 1  
A1IHO C28 C29 SING N N 2  
A1IHO C28 O27 SING N N 3  
A1IHO C1  C6  SING N N 4  
A1IHO C1  N2  SING N N 5  
A1IHO C6  C5  SING N N 6  
A1IHO C29 F30 SING N N 7  
A1IHO C29 F32 SING N N 8  
A1IHO O27 C23 SING N N 9  
A1IHO C22 C23 DOUB Y N 10 
A1IHO C22 C21 SING Y N 11 
A1IHO C15 C14 DOUB Y N 12 
A1IHO C15 C16 SING Y N 13 
A1IHO C14 C13 SING Y N 14 
A1IHO C11 C5  SING N N 15 
A1IHO C11 C10 SING N N 16 
A1IHO N2  C21 SING N N 17 
A1IHO N2  C3  SING N N 18 
A1IHO C23 N24 SING Y N 19 
A1IHO C5  N7  SING N N 20 
A1IHO C5  C4  SING N N 21 
A1IHO C21 N26 DOUB Y N 22 
A1IHO F20 C16 SING N N 23 
A1IHO C3  C4  SING N N 24 
A1IHO C16 C17 DOUB Y N 25 
A1IHO C13 N7  SING N N 26 
A1IHO C13 C18 DOUB Y N 27 
A1IHO N7  C8  SING N N 28 
A1IHO C10 C9  SING N N 29 
A1IHO N24 C25 DOUB Y N 30 
A1IHO C8  C9  SING N N 31 
A1IHO C8  O12 DOUB N N 32 
A1IHO N26 C25 SING Y N 33 
A1IHO C17 C18 SING Y N 34 
A1IHO C17 F19 SING N N 35 
A1IHO C1  H1  SING N N 36 
A1IHO C1  H2  SING N N 37 
A1IHO C3  H3  SING N N 38 
A1IHO C3  H4  SING N N 39 
A1IHO C11 H5  SING N N 40 
A1IHO C11 H6  SING N N 41 
A1IHO C14 H7  SING N N 42 
A1IHO C15 H8  SING N N 43 
A1IHO C18 H9  SING N N 44 
A1IHO C22 H10 SING N N 45 
A1IHO C25 H11 SING N N 46 
A1IHO C28 H12 SING N N 47 
A1IHO C28 H13 SING N N 48 
A1IHO C4  H14 SING N N 49 
A1IHO C4  H15 SING N N 50 
A1IHO C6  H16 SING N N 51 
A1IHO C6  H17 SING N N 52 
A1IHO C9  H18 SING N N 53 
A1IHO C9  H19 SING N N 54 
A1IHO C10 H20 SING N N 55 
A1IHO C10 H21 SING N N 56 
# 
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 
A1IHO InChI            InChI                1.06  "InChI=1S/C21H21F5N4O2/c22-15-4-3-14(10-16(15)23)30-19(31)2-1-5-20(30)6-8-29(9-7-20)17-11-18(28-13-27-17)32-12-21(24,25)26/h3-4,10-11,13H,1-2,5-9,12H2" 
A1IHO InChIKey         InChI                1.06  AQDBIXQGLAUSIM-UHFFFAOYSA-N                                                                                                                             
A1IHO SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(cc1F)N2C(=O)CCCC23CCN(CC3)c4cc(OCC(F)(F)F)ncn4"                                                                                                 
A1IHO SMILES           CACTVS               3.385 "Fc1ccc(cc1F)N2C(=O)CCCC23CCN(CC3)c4cc(OCC(F)(F)F)ncn4"                                                                                                 
A1IHO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1N2C(=O)CCCC23CCN(CC3)c4cc(ncn4)OCC(F)(F)F)F)F"                                                                                               
A1IHO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1N2C(=O)CCCC23CCN(CC3)c4cc(ncn4)OCC(F)(F)F)F)F"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IHO 
_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-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-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 
A1IHO "Create component" 2024-07-09 PDBE 
A1IHO "Initial release"  2025-02-26 RCSB 
# 
