data_2IZ
# 
_chem_comp.id                                    2IZ 
_chem_comp.name                                  "5-fluoro-2-[(4-{7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]-N,N-di(propan-2-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H43 F N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-11 
_chem_comp.pdbx_modified_date                    2026-04-24 
_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                        590.731 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2IZ 
_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        8TF8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
2IZ O1  O1  O 0 1 N N N N N N -23.024 -6.664  23.118 6.360  1.321  0.737  O1  2IZ 1  
2IZ C11 C1  C 0 1 N N N N N N -22.168 -2.978  22.773 2.050  0.413  -0.162 C11 2IZ 2  
2IZ C12 C2  C 0 1 N N N N N N -20.813 -2.403  23.172 1.617  1.721  0.496  C12 2IZ 3  
2IZ C13 C3  C 0 1 N N N N N N -20.954 -1.318  24.311 0.241  1.643  1.171  C13 2IZ 4  
2IZ C14 C4  C 0 1 N N N N N N -20.382 -1.289  22.140 0.985  2.721  -0.482 C14 2IZ 5  
2IZ C15 C5  C 0 1 Y N N N N N -19.902 0.897   23.425 -1.294 3.051  0.052  C15 2IZ 6  
2IZ C21 C6  C 0 1 Y N N N N N -23.048 2.946   27.621 -4.070 -1.390 -1.569 C21 2IZ 7  
2IZ C22 C7  C 0 1 Y N N N N N -22.276 3.312   28.687 -3.974 -0.799 -2.812 C22 2IZ 8  
2IZ C23 C8  C 0 1 Y N N N N N -20.960 2.951   28.821 -3.530 0.510  -2.930 C23 2IZ 9  
2IZ C24 C9  C 0 1 Y N N N N N -20.392 2.189   27.825 -3.181 1.234  -1.807 C24 2IZ 10 
2IZ C25 C10 C 0 1 N N N N N N -23.276 1.702   25.425 -3.830 -1.290 0.908  C25 2IZ 11 
2IZ C26 C11 C 0 1 N N N N N N -24.295 2.025   23.198 -5.451 -2.178 2.497  C26 2IZ 12 
2IZ C27 C12 C 0 1 N N N N N N -25.706 1.622   23.569 -6.942 -1.862 2.369  C27 2IZ 13 
2IZ C28 C13 C 0 1 N N N N N N -23.567 0.930   22.445 -5.274 -3.565 3.118  C28 2IZ 14 
2IZ C1  C14 C 0 1 N N N N N N -17.465 -7.705  21.935 4.956  -3.887 -1.024 C1  2IZ 15 
2IZ C2  C15 C 0 1 N N N N N N -18.741 -8.009  21.961 5.782  -2.970 -0.584 C2  2IZ 16 
2IZ C3  C16 C 0 1 N N N N N N -19.281 -9.412  21.887 7.294  -3.082 -0.724 C3  2IZ 17 
2IZ C4  C17 C 0 1 N N S N N N -20.802 -9.339  21.882 7.869  -1.816 -0.068 C4  2IZ 18 
2IZ C5  C18 C 0 1 N N N N N N -21.244 -8.534  20.668 7.451  -1.776 1.402  C5  2IZ 19 
2IZ C6  C19 C 0 1 N N N N N N -20.715 -7.092  20.804 5.929  -1.693 1.519  C6  2IZ 20 
2IZ O2  O2  O 0 1 N N N N N N -20.581 1.032   25.736 -2.929 1.364  0.553  O2  2IZ 21 
2IZ O3  O3  O 0 1 N N N N N N -23.679 0.546   25.476 -3.015 -1.025 1.770  O3  2IZ 22 
2IZ C7  C20 C 0 1 N N R N N N -19.842 -6.985  22.060 5.310  -1.696 0.108  C7  2IZ 23 
2IZ C8  C21 C 0 1 N N S N N N -20.746 -7.324  23.275 5.895  -0.512 -0.674 C8  2IZ 24 
2IZ N1  N1  N 0 1 N N N N N N -21.308 -8.704  23.133 7.348  -0.632 -0.759 N1  2IZ 25 
2IZ C9  C22 C 0 1 N N N N N N -21.877 -6.336  23.396 5.542  0.774  0.028  C9  2IZ 26 
2IZ N2  N2  N 0 1 N N N N N N -21.613 -5.089  23.815 4.318  1.314  -0.131 N2  2IZ 27 
2IZ C10 C23 C 0 1 N N N N N N -22.611 -4.022  23.773 3.319  0.660  -0.986 C10 2IZ 28 
2IZ N3  N3  N 0 1 N N N N N N -20.404 -0.414  23.306 -0.308 2.092  -0.129 N3  2IZ 29 
2IZ N4  N4  N 0 1 Y N N N N N -19.303 1.458   22.375 -1.018 4.341  -0.100 N4  2IZ 30 
2IZ C16 C24 C 0 1 Y N N N N N -18.816 2.685   22.520 -1.953 5.255  0.067  C16 2IZ 31 
2IZ N5  N5  N 0 1 Y N N N N N -18.861 3.416   23.624 -3.191 4.936  0.387  N5  2IZ 32 
2IZ C17 C25 C 0 1 Y N N N N N -19.447 2.870   24.687 -3.548 3.671  0.557  C17 2IZ 33 
2IZ C18 C26 C 0 1 Y N N N N N -19.986 1.605   24.632 -2.600 2.674  0.393  C18 2IZ 34 
2IZ C19 C27 C 0 1 Y N N N N N -21.141 1.812   26.730 -3.272 0.654  -0.550 C19 2IZ 35 
2IZ C20 C28 C 0 1 Y N N N N N -22.474 2.194   26.598 -3.725 -0.666 -0.425 C20 2IZ 36 
2IZ F1  F1  F 0 1 N N N N N N -22.837 4.060   29.669 -4.313 -1.497 -3.917 F1  2IZ 37 
2IZ N6  N6  N 0 1 N N N N N N -23.525 2.508   24.369 -4.831 -2.155 1.170  N6  2IZ 38 
2IZ C29 C29 C 0 1 N N N N N N -23.079 3.918   24.301 -5.299 -3.071 0.127  C29 2IZ 39 
2IZ C30 C30 C 0 1 N N N N N N -22.318 4.195   23.024 -6.027 -2.278 -0.960 C30 2IZ 40 
2IZ C31 C31 C 0 1 N N N N N N -24.239 4.874   24.465 -4.101 -3.798 -0.488 C31 2IZ 41 
2IZ C32 C32 C 0 1 N N N N N N -19.800 -3.518  23.418 2.698  2.334  1.384  C32 2IZ 42 
2IZ C33 C33 C 0 1 N N N N N N -20.321 -4.622  24.315 3.962  2.567  0.549  C33 2IZ 43 
2IZ H1  H1  H 0 1 N N N N N N -22.911 -2.167  22.742 2.254  -0.331 0.608  H1  2IZ 44 
2IZ H2  H2  H 0 1 N N N N N N -22.087 -3.440  21.778 1.255  0.054  -0.815 H2  2IZ 45 
2IZ H3  H3  H 0 1 N N N N N N -21.984 -1.099  24.630 -0.056 0.631  1.447  H3  2IZ 46 
2IZ H4  H4  H 0 1 N N N N N N -20.322 -1.479  25.197 0.106  2.362  1.979  H4  2IZ 47 
2IZ H5  H5  H 0 1 N N N N N N -19.395 -1.432  21.676 1.069  3.760  -0.164 H5  2IZ 48 
2IZ H6  H6  H 0 1 N N N N N N -21.123 -1.056  21.361 1.280  2.567  -1.520 H6  2IZ 49 
2IZ H7  H7  H 0 1 N N N N N N -24.087 3.235   27.572 -4.416 -2.410 -1.480 H7  2IZ 50 
2IZ H8  H8  H 0 1 N N N N N N -20.385 3.256   29.683 -3.457 0.966  -3.907 H8  2IZ 51 
2IZ H9  H9  H 0 1 N N N N N N -19.358 1.886   27.901 -2.836 2.252  -1.908 H9  2IZ 52 
2IZ H10 H10 H 0 1 N N N N N N -24.385 2.874   22.504 -4.974 -1.431 3.133  H10 2IZ 53 
2IZ H11 H11 H 0 1 N N N N N N -26.192 2.446   24.112 -7.418 -2.608 1.733  H11 2IZ 54 
2IZ H12 H12 H 0 1 N N N N N N -26.276 1.399   22.655 -7.403 -1.879 3.357  H12 2IZ 55 
2IZ H13 H13 H 0 1 N N N N N N -25.675 0.728   24.210 -7.067 -0.873 1.927  H13 2IZ 56 
2IZ H14 H14 H 0 1 N N N N N N -22.550 1.268   22.198 -5.751 -4.311 2.482  H14 2IZ 57 
2IZ H15 H15 H 0 1 N N N N N N -23.511 0.028   23.073 -4.212 -3.790 3.210  H15 2IZ 58 
2IZ H16 H16 H 0 1 N N N N N N -24.112 0.698   21.518 -5.735 -3.582 4.106  H16 2IZ 59 
2IZ H17 H17 H 0 1 N N N N N N -17.155 -6.672  21.986 3.891  -3.757 -0.904 H17 2IZ 60 
2IZ H18 H18 H 0 1 N N N N N N -16.725 -8.488  21.863 5.342  -4.772 -1.508 H18 2IZ 61 
2IZ H19 H19 H 0 1 N N N N N N -18.939 -9.989  22.759 7.655  -3.971 -0.207 H19 2IZ 62 
2IZ H20 H20 H 0 1 N N N N N N -18.929 -9.898  20.965 7.571  -3.122 -1.777 H20 2IZ 63 
2IZ H21 H21 H 0 1 N N N N N N -21.208 -10.358 21.801 8.957  -1.831 -0.140 H21 2IZ 64 
2IZ H22 H22 H 0 1 N N N N N N -22.343 -8.521  20.614 7.803  -2.679 1.901  H22 2IZ 65 
2IZ H23 H23 H 0 1 N N N N N N -20.838 -8.992  19.754 7.898  -0.905 1.882  H23 2IZ 66 
2IZ H24 H24 H 0 1 N N N N N N -20.116 -6.836  19.918 5.560  -2.551 2.082  H24 2IZ 67 
2IZ H25 H25 H 0 1 N N N N N N -21.563 -6.396  20.886 5.653  -0.773 2.034  H25 2IZ 68 
2IZ H26 H26 H 0 1 N N N N N N -19.429 -5.970  22.160 4.222  -1.654 0.154  H26 2IZ 69 
2IZ H27 H27 H 0 1 N N N N N N -20.133 -7.278  24.187 5.475  -0.501 -1.680 H27 2IZ 70 
2IZ H28 H28 H 0 1 N N N N N N -22.306 -8.652  23.097 7.801  0.207  -0.429 H28 2IZ 71 
2IZ H30 H30 H 0 1 N N N N N N -22.704 -3.564  24.769 3.712  -0.291 -1.345 H30 2IZ 72 
2IZ H31 H31 H 0 1 N N N N N N -23.583 -4.437  23.468 3.085  1.304  -1.833 H31 2IZ 73 
2IZ H32 H32 H 0 1 N N N N N N -18.339 3.128   21.658 -1.698 6.297  -0.063 H32 2IZ 74 
2IZ H33 H33 H 0 1 N N N N N N -19.500 3.430   25.609 -4.565 3.420  0.819  H33 2IZ 75 
2IZ H34 H34 H 0 1 N N N N N N -22.389 4.092   25.139 -5.981 -3.801 0.564  H34 2IZ 76 
2IZ H35 H35 H 0 1 N N N N N N -22.002 5.249   23.006 -5.836 -1.214 -0.823 H35 2IZ 77 
2IZ H36 H36 H 0 1 N N N N N N -21.431 3.546   22.978 -5.666 -2.589 -1.940 H36 2IZ 78 
2IZ H37 H37 H 0 1 N N N N N N -22.967 3.992   22.159 -7.098 -2.467 -0.891 H37 2IZ 79 
2IZ H38 H38 H 0 1 N N N N N N -24.772 4.648   25.400 -3.940 -4.741 0.036  H38 2IZ 80 
2IZ H39 H39 H 0 1 N N N N N N -23.861 5.907   24.499 -4.298 -3.997 -1.541 H39 2IZ 81 
2IZ H40 H40 H 0 1 N N N N N N -24.928 4.763   23.615 -3.211 -3.175 -0.396 H40 2IZ 82 
2IZ H41 H41 H 0 1 N N N N N N -19.525 -3.958  22.448 2.345  3.285  1.783  H41 2IZ 83 
2IZ H42 H42 H 0 1 N N N N N N -18.907 -3.080  23.888 2.924  1.654  2.205  H42 2IZ 84 
2IZ H43 H43 H 0 1 N N N N N N -19.606 -5.458  24.320 4.780  2.874  1.201  H43 2IZ 85 
2IZ H44 H44 H 0 1 N N N N N N -20.442 -4.237  25.338 3.773  3.344  -0.192 H44 2IZ 86 
# 
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 
2IZ C5  C6  SING N N 1  
2IZ C5  C4  SING N N 2  
2IZ C6  C7  SING N N 3  
2IZ C4  C3  SING N N 4  
2IZ C4  N1  SING N N 5  
2IZ C3  C2  SING N N 6  
2IZ C1  C2  DOUB N N 7  
2IZ C2  C7  SING N N 8  
2IZ C7  C8  SING N N 9  
2IZ C14 C12 SING N N 10 
2IZ C14 N3  SING N N 11 
2IZ N4  C16 DOUB Y N 12 
2IZ N4  C15 SING Y N 13 
2IZ C28 C26 SING N N 14 
2IZ C16 N5  SING Y N 15 
2IZ C11 C12 SING N N 16 
2IZ C11 C10 SING N N 17 
2IZ C30 C29 SING N N 18 
2IZ O1  C9  DOUB N N 19 
2IZ N1  C8  SING N N 20 
2IZ C12 C32 SING N N 21 
2IZ C12 C13 SING N N 22 
2IZ C26 C27 SING N N 23 
2IZ C26 N6  SING N N 24 
2IZ C8  C9  SING N N 25 
2IZ N3  C15 SING N N 26 
2IZ N3  C13 SING N N 27 
2IZ C9  N2  SING N N 28 
2IZ C32 C33 SING N N 29 
2IZ C15 C18 DOUB Y N 30 
2IZ N5  C17 DOUB Y N 31 
2IZ C10 N2  SING N N 32 
2IZ N2  C33 SING N N 33 
2IZ C29 N6  SING N N 34 
2IZ C29 C31 SING N N 35 
2IZ N6  C25 SING N N 36 
2IZ C18 C17 SING Y N 37 
2IZ C18 O2  SING N N 38 
2IZ C25 O3  DOUB N N 39 
2IZ C25 C20 SING N N 40 
2IZ O2  C19 SING N N 41 
2IZ C20 C19 DOUB Y N 42 
2IZ C20 C21 SING Y N 43 
2IZ C19 C24 SING Y N 44 
2IZ C21 C22 DOUB Y N 45 
2IZ C24 C23 DOUB Y N 46 
2IZ C22 C23 SING Y N 47 
2IZ C22 F1  SING N N 48 
2IZ C11 H1  SING N N 49 
2IZ C11 H2  SING N N 50 
2IZ C13 H3  SING N N 51 
2IZ C13 H4  SING N N 52 
2IZ C14 H5  SING N N 53 
2IZ C14 H6  SING N N 54 
2IZ C21 H7  SING N N 55 
2IZ C23 H8  SING N N 56 
2IZ C24 H9  SING N N 57 
2IZ C26 H10 SING N N 58 
2IZ C27 H11 SING N N 59 
2IZ C27 H12 SING N N 60 
2IZ C27 H13 SING N N 61 
2IZ C28 H14 SING N N 62 
2IZ C28 H15 SING N N 63 
2IZ C28 H16 SING N N 64 
2IZ C1  H17 SING N N 65 
2IZ C1  H18 SING N N 66 
2IZ C3  H19 SING N N 67 
2IZ C3  H20 SING N N 68 
2IZ C4  H21 SING N N 69 
2IZ C5  H22 SING N N 70 
2IZ C5  H23 SING N N 71 
2IZ C6  H24 SING N N 72 
2IZ C6  H25 SING N N 73 
2IZ C7  H26 SING N N 74 
2IZ C8  H27 SING N N 75 
2IZ N1  H28 SING N N 76 
2IZ C10 H30 SING N N 77 
2IZ C10 H31 SING N N 78 
2IZ C16 H32 SING N N 79 
2IZ C17 H33 SING N N 80 
2IZ C29 H34 SING N N 81 
2IZ C30 H35 SING N N 82 
2IZ C30 H36 SING N N 83 
2IZ C30 H37 SING N N 84 
2IZ C31 H38 SING N N 85 
2IZ C31 H39 SING N N 86 
2IZ C31 H40 SING N N 87 
2IZ C32 H41 SING N N 88 
2IZ C32 H42 SING N N 89 
2IZ C33 H43 SING N N 90 
2IZ C33 H44 SING N N 91 
# 
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 
2IZ SMILES           ACDLabs              12.01 "CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC2)C(=O)C2NC3CC(=C)C2CC3)C1"                                                                                                                                                               
2IZ InChI            InChI                1.06  "InChI=1S/C33H43FN6O3/c1-20(2)40(21(3)4)31(41)26-15-23(34)6-9-27(26)43-28-16-35-19-36-30(28)39-17-33(18-39)10-12-38(13-11-33)32(42)29-25-8-7-24(37-29)14-22(25)5/h6,9,15-16,19-21,24-25,29,37H,5,7-8,10-14,17-18H2,1-4H3/t24-,25+,29-/m0/s1" 
2IZ InChIKey         InChI                1.06  JQHJEDMMWUIYCE-FVVBACEJSA-N                                                                                                                                                                                                                  
2IZ SMILES_CANONICAL CACTVS               3.385 "CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C(=O)[C@H]5N[C@H]6CC[C@@H]5C(=C)C6)C3"                                                                                                                                                  
2IZ SMILES           CACTVS               3.385 "CC(C)N(C(C)C)C(=O)c1cc(F)ccc1Oc2cncnc2N3CC4(CCN(CC4)C(=O)[CH]5N[CH]6CC[CH]5C(=C)C6)C3"                                                                                                                                                      
2IZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)N(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)C(=O)[C@@H]5[C@@H]6CC[C@H](N5)CC6=C)F"                                                                                                                                                 
2IZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)N(C(C)C)C(=O)c1cc(ccc1Oc2cncnc2N3CC4(C3)CCN(CC4)C(=O)C5C6CCC(N5)CC6=C)F"                                                                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
2IZ "SYSTEMATIC NAME" ACDLabs              12.01 "5-fluoro-2-[(4-{7-[(1S,3S,4R)-5-methylidene-2-azabicyclo[2.2.2]octane-3-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl}pyrimidin-5-yl)oxy]-N,N-di(propan-2-yl)benzamide"                    
2IZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-fluoranyl-2-[4-[7-[[(1~{S},3~{S},4~{R})-5-methylidene-2-azabicyclo[2.2.2]octan-3-yl]carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-~{N},~{N}-di(propan-2-yl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2IZ "Create component" 2023-07-11 RCSB 
2IZ "Initial release"  2026-04-29 RCSB 
# 
