data_A1IDT
# 
_chem_comp.id                                    A1IDT 
_chem_comp.name                                  "(4~{S})-1-[(~{R})-[2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H27 F7 N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        604.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IDT 
_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        9FKX 
_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 
A1IDT C1  C1  C 0 1 Y N N N N N -17.269 -11.873 -17.508 -1.029 1.007  0.312  C1  A1IDT 1  
A1IDT C12 C2  C 0 1 N N N N N N -21.582 -8.684  -16.358 -4.925 0.251  -1.034 C12 A1IDT 2  
A1IDT C14 C3  C 0 1 N N N N N N -20.937 -10.316 -13.565 -7.579 -1.653 -0.193 C14 A1IDT 3  
A1IDT C19 C4  C 0 1 Y N N N N N -15.249 -12.601 -17.102 1.105  0.652  0.211  C19 A1IDT 4  
A1IDT C20 C5  C 0 1 Y N N N N N -15.355 -11.293 -16.798 0.939  1.866  0.788  C20 A1IDT 5  
A1IDT C21 C6  C 0 1 N N S N N N -14.059 -13.515 -17.044 2.427  -0.016 -0.065 C21 A1IDT 6  
A1IDT C23 C7  C 0 1 N N N N N N -21.347 -11.149 -19.025 -5.125 3.133  -0.269 C23 A1IDT 7  
A1IDT C24 C8  C 0 1 N N N N N N -22.276 -10.624 -20.142 -4.859 4.585  0.132  C24 A1IDT 8  
A1IDT C25 C9  C 0 1 N N N N N N -20.942 -11.329 -20.507 -4.060 3.947  -1.006 C25 A1IDT 9  
A1IDT C26 C10 C 0 1 N N N N N N -13.311 -13.576 -18.411 2.443  -1.403 0.581  C26 A1IDT 10 
A1IDT C27 C11 C 0 1 N N N N N N -12.077 -14.518 -18.302 3.785  -2.082 0.301  C27 A1IDT 11 
A1IDT C28 C12 C 0 1 N N N N N N -11.390 -14.622 -19.690 3.800  -3.468 0.947  C28 A1IDT 12 
A1IDT C29 C13 C 0 1 N N N N N N -10.949 -13.207 -20.148 2.668  -4.316 0.363  C29 A1IDT 13 
A1IDT C30 C14 C 0 1 N N N N N N -12.141 -12.240 -20.282 1.326  -3.637 0.644  C30 A1IDT 14 
A1IDT N2  N1  N 0 1 Y N N N N N -16.576 -10.881 -17.034 -0.401 2.101  0.856  N2  A1IDT 15 
A1IDT N3  N2  N 0 1 Y N N N N N -17.093 -9.633  -16.886 -1.159 3.171  1.341  N3  A1IDT 16 
A1IDT C4  C15 C 0 1 Y N N N N N -18.274 -9.365  -17.284 -2.464 3.143  1.284  C4  A1IDT 17 
A1IDT C5  C16 C 0 1 Y N N N N N -19.164 -10.431 -17.826 -3.137 2.045  0.737  C5  A1IDT 18 
A1IDT C6  C17 C 0 1 Y N N N N N -18.675 -11.685 -17.886 -2.435 0.983  0.253  C6  A1IDT 19 
A1IDT C7  C18 C 0 1 N N R N N N -20.614 -10.091 -18.153 -4.643 2.037  0.683  C7  A1IDT 20 
A1IDT N8  N3  N 0 1 N N N N N N -21.260 -9.888  -16.846 -5.108 0.733  0.202  N8  A1IDT 21 
A1IDT C9  C19 C 0 1 N N N N N N -21.521 -10.959 -15.906 -5.850 -0.254 1.001  C9  A1IDT 22 
A1IDT C10 C20 C 0 1 N N S N N N -22.030 -10.190 -14.661 -6.082 -1.422 0.022  C10 A1IDT 23 
A1IDT N11 N4  N 0 1 N N N N N N -22.064 -8.826  -15.128 -5.451 -0.965 -1.226 N11 A1IDT 24 
A1IDT O13 O1  O 0 1 N N N N N N -21.452 -7.606  -16.922 -4.338 0.865  -1.904 O13 A1IDT 25 
A1IDT F15 F1  F 0 1 N N N N N N -21.017 -11.559 -13.073 -8.159 -0.495 -0.722 F15 A1IDT 26 
A1IDT F16 F2  F 0 1 N N N N N N -19.677 -10.180 -14.043 -7.763 -2.716 -1.084 F16 A1IDT 27 
A1IDT F17 F3  F 0 1 N N N N N N -21.076 -9.404  -12.576 -8.183 -1.961 1.031  F17 A1IDT 28 
A1IDT N18 N5  N 0 1 Y N N N N N -16.550 -12.900 -17.599 -0.096 0.148  -0.072 N18 A1IDT 29 
A1IDT N22 N6  N 0 1 N N N N N N -14.552 -14.845 -16.695 3.511  0.795  0.494  N22 A1IDT 30 
A1IDT C31 C21 C 0 1 N N N N N N -12.946 -12.166 -18.958 1.311  -2.250 -0.003 C31 A1IDT 31 
A1IDT F32 F4  F 0 1 N N N N N N -10.035 -12.692 -19.279 2.846  -4.443 -1.018 F32 A1IDT 32 
A1IDT F33 F5  F 0 1 N N N N N N -10.361 -13.303 -21.357 2.682  -5.584 0.954  F33 A1IDT 33 
A1IDT C34 C22 C 0 1 Y N N N N N -14.382 -15.315 -15.501 4.785  0.708  -0.036 C34 A1IDT 34 
A1IDT O35 O2  O 0 1 Y N N N N N -14.846 -16.517 -15.156 5.870  1.390  0.375  O35 A1IDT 35 
A1IDT C36 C23 C 0 1 Y N N N N N -14.497 -16.584 -13.877 6.887  0.997  -0.417 C36 A1IDT 36 
A1IDT N37 N7  N 0 1 Y N N N N N -13.829 -15.593 -13.466 6.415  0.122  -1.256 N37 A1IDT 37 
A1IDT N38 N8  N 0 1 Y N N N N N -13.792 -14.700 -14.551 5.162  -0.060 -1.030 N38 A1IDT 38 
A1IDT C39 C24 C 0 1 N N N N N N -14.854 -17.824 -13.100 8.311  1.484  -0.344 C39 A1IDT 39 
A1IDT C40 C25 C 0 1 N N N N N N -14.303 -17.834 -11.647 9.241  0.300  -0.066 C40 A1IDT 40 
A1IDT F41 F6  F 0 1 N N N N N N -16.206 -17.948 -13.051 8.663  2.078  -1.560 F41 A1IDT 41 
A1IDT F42 F7  F 0 1 N N N N N N -14.379 -18.877 -13.822 8.431  2.423  0.686  F42 A1IDT 42 
A1IDT H1  H1  H 0 1 N N N N N N -14.554 -10.677 -16.417 1.723  2.525  1.131  H1  A1IDT 43 
A1IDT H2  H2  H 0 1 N N N N N N -13.359 -13.158 -16.274 2.566  -0.116 -1.141 H2  A1IDT 44 
A1IDT H3  H3  H 0 1 N N N N N N -21.683 -12.056 -18.501 -6.053 2.919  -0.801 H3  A1IDT 45 
A1IDT H4  H4  H 0 1 N N N N N N -23.235 -11.125 -20.341 -5.611 5.327  -0.135 H4  A1IDT 46 
A1IDT H5  H5  H 0 1 N N N N N N -22.388 -9.541  -20.301 -4.341 4.759  1.075  H5  A1IDT 47 
A1IDT H6  H6  H 0 1 N N N N N N -20.108 -10.746 -20.924 -3.016 3.702  -0.812 H6  A1IDT 48 
A1IDT H7  H7  H 0 1 N N N N N N -20.955 -12.330 -20.964 -4.287 4.270  -2.022 H7  A1IDT 49 
A1IDT H8  H8  H 0 1 N N N N N N -14.002 -14.033 -19.135 2.304  -1.303 1.658  H8  A1IDT 50 
A1IDT H9  H9  H 0 1 N N N N N N -11.366 -14.109 -17.569 3.924  -2.181 -0.776 H9  A1IDT 51 
A1IDT H10 H10 H 0 1 N N N N N N -12.404 -15.517 -17.978 4.591  -1.478 0.717  H10 A1IDT 52 
A1IDT H11 H11 H 0 1 N N N N N N -10.509 -15.276 -19.616 4.756  -3.952 0.747  H11 A1IDT 53 
A1IDT H12 H12 H 0 1 N N N N N N -12.098 -15.041 -20.420 3.661  -3.369 2.024  H12 A1IDT 54 
A1IDT H13 H13 H 0 1 N N N N N N -11.765 -11.237 -20.531 0.519  -4.241 0.228  H13 A1IDT 55 
A1IDT H14 H14 H 0 1 N N N N N N -12.803 -12.594 -21.086 1.187  -3.537 1.720  H14 A1IDT 56 
A1IDT H15 H15 H 0 1 N N N N N N -18.636 -8.349  -17.228 -3.031 3.980  1.665  H15 A1IDT 57 
A1IDT H16 H16 H 0 1 N N N N N N -19.290 -12.516 -18.199 -2.950 0.133  -0.170 H16 A1IDT 58 
A1IDT H17 H17 H 0 1 N N N N N N -20.625 -9.139  -18.704 -5.043 2.220  1.680  H17 A1IDT 59 
A1IDT H18 H18 H 0 1 N N N N N N -22.288 -11.648 -16.290 -5.255 -0.582 1.853  H18 A1IDT 60 
A1IDT H19 H19 H 0 1 N N N N N N -20.604 -11.522 -15.679 -6.801 0.160  1.334  H19 A1IDT 61 
A1IDT H20 H20 H 0 1 N N N N N N -23.005 -10.564 -14.315 -5.602 -2.329 0.388  H20 A1IDT 62 
A1IDT H21 H21 H 0 1 N N N N N N -22.414 -8.065  -14.582 -5.416 -1.469 -2.055 H21 A1IDT 63 
A1IDT H22 H22 H 0 1 N N N N N N -15.538 -14.839 -16.863 3.336  1.394  1.237  H22 A1IDT 64 
A1IDT H23 H23 H 0 1 N N N N N N -13.875 -11.605 -19.139 0.354  -1.767 0.197  H23 A1IDT 65 
A1IDT H24 H24 H 0 1 N N N N N N -12.341 -11.640 -18.205 1.449  -2.350 -1.079 H24 A1IDT 66 
A1IDT H25 H25 H 0 1 N N N N N N -14.604 -18.766 -11.147 9.147  -0.431 -0.869 H25 A1IDT 67 
A1IDT H26 H26 H 0 1 N N N N N N -13.205 -17.768 -11.671 10.271 0.652  -0.014 H26 A1IDT 68 
A1IDT H27 H27 H 0 1 N N N N N N -14.710 -16.974 -11.095 8.966  -0.163 0.881  H27 A1IDT 69 
# 
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 
A1IDT C1  C6  SING Y N 1  
A1IDT C1  N2  SING Y N 2  
A1IDT C1  N18 DOUB Y N 3  
A1IDT N2  N3  SING Y N 4  
A1IDT N2  C20 SING Y N 5  
A1IDT N3  C4  DOUB Y N 6  
A1IDT C4  C5  SING Y N 7  
A1IDT C5  C6  DOUB Y N 8  
A1IDT C5  C7  SING N N 9  
A1IDT C7  N8  SING N N 10 
A1IDT C7  C23 SING N N 11 
A1IDT N8  C9  SING N N 12 
A1IDT N8  C12 SING N N 13 
A1IDT C9  C10 SING N N 14 
A1IDT C10 N11 SING N N 15 
A1IDT C10 C14 SING N N 16 
A1IDT N11 C12 SING N N 17 
A1IDT C12 O13 DOUB N N 18 
A1IDT C14 F15 SING N N 19 
A1IDT C14 F16 SING N N 20 
A1IDT C14 F17 SING N N 21 
A1IDT N18 C19 SING Y N 22 
A1IDT C19 C20 DOUB Y N 23 
A1IDT C19 C21 SING N N 24 
A1IDT C21 N22 SING N N 25 
A1IDT C21 C26 SING N N 26 
A1IDT N22 C34 SING N N 27 
A1IDT C23 C24 SING N N 28 
A1IDT C23 C25 SING N N 29 
A1IDT C24 C25 SING N N 30 
A1IDT C26 C27 SING N N 31 
A1IDT C26 C31 SING N N 32 
A1IDT C27 C28 SING N N 33 
A1IDT C28 C29 SING N N 34 
A1IDT C29 C30 SING N N 35 
A1IDT C29 F32 SING N N 36 
A1IDT C29 F33 SING N N 37 
A1IDT C30 C31 SING N N 38 
A1IDT C34 O35 SING Y N 39 
A1IDT C34 N38 DOUB Y N 40 
A1IDT O35 C36 SING Y N 41 
A1IDT C36 N37 DOUB Y N 42 
A1IDT C36 C39 SING N N 43 
A1IDT N37 N38 SING Y N 44 
A1IDT C39 C40 SING N N 45 
A1IDT C39 F41 SING N N 46 
A1IDT C39 F42 SING N N 47 
A1IDT C20 H1  SING N N 48 
A1IDT C21 H2  SING N N 49 
A1IDT C23 H3  SING N N 50 
A1IDT C24 H4  SING N N 51 
A1IDT C24 H5  SING N N 52 
A1IDT C25 H6  SING N N 53 
A1IDT C25 H7  SING N N 54 
A1IDT C26 H8  SING N N 55 
A1IDT C27 H9  SING N N 56 
A1IDT C27 H10 SING N N 57 
A1IDT C28 H11 SING N N 58 
A1IDT C28 H12 SING N N 59 
A1IDT C30 H13 SING N N 60 
A1IDT C30 H14 SING N N 61 
A1IDT C4  H15 SING N N 62 
A1IDT C6  H16 SING N N 63 
A1IDT C7  H17 SING N N 64 
A1IDT C9  H18 SING N N 65 
A1IDT C9  H19 SING N N 66 
A1IDT C10 H20 SING N N 67 
A1IDT N11 H21 SING N N 68 
A1IDT N22 H22 SING N N 69 
A1IDT C31 H23 SING N N 70 
A1IDT C31 H24 SING N N 71 
A1IDT C40 H25 SING N N 72 
A1IDT C40 H26 SING N N 73 
A1IDT C40 H27 SING N N 74 
# 
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 
A1IDT InChI            InChI                1.06  "InChI=1S/C25H27F7N8O2/c1-23(26,27)20-37-38-21(42-20)36-18(12-4-6-24(28,29)7-5-12)15-10-40-17(34-15)8-14(9-33-40)19(13-2-3-13)39-11-16(25(30,31)32)35-22(39)41/h8-10,12-13,16,18-19H,2-7,11H2,1H3,(H,35,41)(H,36,38)/t16-,18-,19+/m0/s1" 
A1IDT InChIKey         InChI                1.06  JKAYAIYRZARNRQ-YTQUADARSA-N                                                                                                                                                                                                              
A1IDT SMILES_CANONICAL CACTVS               3.385 "CC(F)(F)c1oc(N[C@@H](C2CCC(F)(F)CC2)c3cn4ncc(cc4n3)[C@@H](C5CC5)N6C[C@H](NC6=O)C(F)(F)F)nn1"                                                                                                                                            
A1IDT SMILES           CACTVS               3.385 "CC(F)(F)c1oc(N[CH](C2CCC(F)(F)CC2)c3cn4ncc(cc4n3)[CH](C5CC5)N6C[CH](NC6=O)C(F)(F)F)nn1"                                                                                                                                                 
A1IDT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(c1nnc(o1)N[C@H](c2cn3c(n2)cc(cn3)[C@@H](C4CC4)N5C[C@H](NC5=O)C(F)(F)F)C6CCC(CC6)(F)F)(F)F"                                                                                                                                           
A1IDT SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1nnc(o1)NC(c2cn3c(n2)cc(cn3)C(C4CC4)N5CC(NC5=O)C(F)(F)F)C6CCC(CC6)(F)F)(F)F"                                                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1IDT 
_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        "(4~{S})-1-[(~{R})-[2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]-[[5-[1,1-bis(fluoranyl)ethyl]-1,3,4-oxadiazol-2-yl]amino]methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropyl-methyl]-4-(trifluoromethyl)imidazolidin-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 
A1IDT "Create component" 2024-06-06 PDBE 
A1IDT "Initial release"  2024-10-02 RCSB 
# 
