data_A1ITU
# 
_chem_comp.id                                    A1ITU 
_chem_comp.name                                  "(4S)-4-[(1R)-2-[2-(3-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-16-propyl-3,16-diazatricyclo[16.3.1.1^{6,10}]tricosa-1(21),6,8,10(23),18(22),19-hexaene-2,17-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H47 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-12 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        585.776 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITU 
_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        9HB0 
_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 
A1ITU C1  C1  C 0 1 N N N N N N 69.523 18.746 -29.476 -0.258 5.060  4.451  C1  A1ITU 1  
A1ITU C2  C2  C 0 1 N N N N N N 69.093 20.079 -30.079 -1.018 4.507  3.244  C2  A1ITU 2  
A1ITU C3  C3  C 0 1 N N N N N N 67.615 20.434 -29.765 -0.147 3.479  2.520  C3  A1ITU 3  
A1ITU N1  N1  N 0 1 N N N N N N 67.416 21.877 -29.912 -0.877 2.948  1.360  N1  A1ITU 4  
A1ITU C4  C4  C 0 1 N N N N N N 67.161 22.437 -31.250 -1.724 1.774  1.528  C4  A1ITU 5  
A1ITU C5  C5  C 0 1 N N N N N N 65.739 22.063 -31.650 -2.046 1.507  2.996  C5  A1ITU 6  
A1ITU C6  C6  C 0 1 N N N N N N 64.568 22.471 -30.776 -3.098 0.391  3.081  C6  A1ITU 7  
A1ITU C7  C7  C 0 1 N N N N N N 63.210 22.035 -31.290 -2.378 -0.937 3.339  C7  A1ITU 8  
A1ITU C8  C8  C 0 1 N N N N N N 62.059 22.177 -30.321 -3.402 -2.069 3.423  C8  A1ITU 9  
A1ITU C9  C9  C 0 1 Y N N N N N 61.664 23.600 -30.024 -3.270 -2.986 2.234  C9  A1ITU 10 
A1ITU C10 C10 C 0 1 Y N N N N N 61.075 24.400 -30.987 -3.614 -4.317 2.379  C10 A1ITU 11 
A1ITU C11 C11 C 0 1 Y N N N N N 60.640 25.694 -30.687 -3.501 -5.169 1.298  C11 A1ITU 12 
A1ITU C12 C12 C 0 1 Y N N N N N 60.875 26.252 -29.416 -3.044 -4.688 0.086  C12 A1ITU 13 
A1ITU C13 C13 C 0 1 Y N N N N N 61.514 25.490 -28.431 -2.692 -3.344 -0.068 C13 A1ITU 14 
A1ITU C14 C14 C 0 1 N N N N N N 61.745 26.088 -27.025 -2.184 -2.847 -1.390 C14 A1ITU 15 
A1ITU C15 C15 C 0 1 N N S N N N 62.876 27.075 -26.980 -2.028 -1.331 -1.536 C15 A1ITU 16 
A1ITU C16 C16 C 0 1 N N R N N N 63.034 27.733 -25.582 -0.569 -1.032 -1.906 C16 A1ITU 17 
A1ITU C17 C17 C 0 1 N N N N N N 64.208 28.652 -25.552 0.350  -1.503 -0.778 C17 A1ITU 18 
A1ITU N2  N2  N 0 1 N N N N N N 64.198 29.494 -24.307 1.734  -1.108 -1.077 N2  A1ITU 19 
A1ITU C18 C18 C 0 1 N N N N N N 64.992 30.734 -24.466 2.645  -1.530 -0.005 C18 A1ITU 20 
A1ITU C19 C19 C 0 1 N N N N N N 65.059 31.416 -23.091 2.151  -0.974 1.332  C19 A1ITU 21 
A1ITU C20 C20 C 0 1 N N N N N N 66.435 30.456 -24.910 2.681  -3.058 0.061  C20 A1ITU 22 
A1ITU C21 C21 C 0 1 Y N N N N N 64.256 31.671 -25.434 4.029  -1.006 -0.287 C21 A1ITU 23 
A1ITU C22 C22 C 0 1 Y N N N N N 64.791 32.031 -26.669 4.264  -0.249 -1.419 C22 A1ITU 24 
A1ITU C23 C23 C 0 1 Y N N N N N 64.036 32.814 -27.542 5.532  0.238  -1.678 C23 A1ITU 25 
A1ITU C24 C24 C 0 1 Y N N N N N 62.750 33.205 -27.219 6.568  -0.031 -0.805 C24 A1ITU 26 
A1ITU C25 C25 C 0 1 Y N N N N N 62.228 32.877 -25.996 6.335  -0.791 0.333  C25 A1ITU 27 
A1ITU C26 C26 C 0 1 Y N N N N N 62.966 32.066 -25.123 5.062  -1.278 0.590  C26 A1ITU 28 
A1ITU O1  O1  O 0 1 N N N N N N 60.964 33.314 -25.712 7.352  -1.057 1.193  O1  A1ITU 29 
A1ITU C27 C27 C 0 1 N N N N N N 60.587 33.530 -24.338 8.637  -0.523 0.865  C27 A1ITU 30 
A1ITU O2  O2  O 0 1 N N N N N N 61.860 28.438 -25.205 -0.234 -1.720 -3.113 O2  A1ITU 31 
A1ITU N3  N3  N 0 1 N N N N N N 64.132 26.433 -27.388 -2.920 -0.861 -2.626 N3  A1ITU 32 
A1ITU C28 C28 C 0 1 N N N N N N 65.013 26.977 -28.226 -2.864 0.387  -3.114 C28 A1ITU 33 
A1ITU C29 C29 C 0 1 Y N N N N N 66.248 26.190 -28.593 -2.221 1.633  -2.697 C29 A1ITU 34 
A1ITU C30 C30 C 0 1 Y N N N N N 67.365 26.898 -29.028 -2.003 2.574  -3.728 C30 A1ITU 35 
A1ITU C31 C31 C 0 1 Y N N N N N 68.514 26.247 -29.437 -1.399 3.780  -3.465 C31 A1ITU 36 
A1ITU C32 C32 C 0 1 Y N N N N N 68.573 24.862 -29.360 -0.998 4.084  -2.185 C32 A1ITU 37 
A1ITU C33 C33 C 0 1 Y N N N N N 67.461 24.149 -28.950 -1.204 3.166  -1.132 C33 A1ITU 38 
A1ITU C34 C34 C 0 1 Y N N N N N 66.311 24.801 -28.507 -1.815 1.947  -1.408 C34 A1ITU 39 
A1ITU C35 C35 C 0 1 N N N N N N 67.556 22.670 -28.826 -0.729 3.588  0.197  C35 A1ITU 40 
A1ITU O3  O3  O 0 1 N N N N N N 67.812 22.238 -27.710 -0.127 4.655  0.248  O3  A1ITU 41 
A1ITU O4  O4  O 0 1 N N N N N N 64.905 28.124 -28.623 -3.507 0.514  -4.156 O4  A1ITU 42 
A1ITU C36 C36 C 0 1 Y N N N N N 61.901 24.185 -28.746 -2.820 -2.503 1.026  C36 A1ITU 43 
A1ITU H1  H1  H 0 1 N N N N N N 70.575 18.550 -29.731 -0.016 4.244  5.133  H1  A1ITU 44 
A1ITU H2  H2  H 0 1 N N N N N N 69.413 18.786 -28.382 0.662  5.537  4.114  H2  A1ITU 45 
A1ITU H3  H3  H 0 1 N N N N N N 68.892 17.941 -29.879 -0.879 5.792  4.967  H3  A1ITU 46 
A1ITU H5  H4  H 0 1 N N N N N N 69.217 20.027 -31.171 -1.938 4.030  3.581  H5  A1ITU 47 
A1ITU H4  H5  H 0 1 N N N N N N 69.738 20.872 -29.674 -1.260 5.322  2.562  H4  A1ITU 48 
A1ITU H6  H6  H 0 1 N N N N N N 66.954 19.900 -30.463 0.774  3.956  2.182  H6  A1ITU 49 
A1ITU H7  H7  H 0 1 N N N N N N 67.378 20.135 -28.733 0.095  2.663  3.201  H7  A1ITU 50 
A1ITU H9  H8  H 0 1 N N N N N N 67.876 22.017 -31.973 -2.662 1.930  0.988  H9  A1ITU 51 
A1ITU H8  H9  H 0 1 N N N N N N 67.266 23.532 -31.223 -1.217 0.901  1.111  H8  A1ITU 52 
A1ITU H10 H10 H 0 1 N N N N N N 65.563 22.505 -32.642 -1.148 1.183  3.522  H10 A1ITU 53 
A1ITU H11 H11 H 0 1 N N N N N N 65.710 20.966 -31.727 -2.450 2.406  3.460  H11 A1ITU 54 
A1ITU H12 H12 H 0 1 N N N N N N 64.715 22.030 -29.779 -3.784 0.600  3.901  H12 A1ITU 55 
A1ITU H13 H13 H 0 1 N N N N N N 64.567 23.568 -30.695 -3.649 0.335  2.143  H13 A1ITU 56 
A1ITU H14 H14 H 0 1 N N N N N N 62.977 22.638 -32.180 -1.667 -1.132 2.541  H14 A1ITU 57 
A1ITU H15 H15 H 0 1 N N N N N N 63.282 20.975 -31.574 -1.838 -0.871 4.287  H15 A1ITU 58 
A1ITU H16 H16 H 0 1 N N N N N N 61.186 21.660 -30.746 -3.234 -2.641 4.339  H16 A1ITU 59 
A1ITU H17 H17 H 0 1 N N N N N N 62.345 21.695 -29.374 -4.409 -1.649 3.448  H17 A1ITU 60 
A1ITU H18 H18 H 0 1 N N N N N N 60.949 24.018 -31.989 -3.967 -4.685 3.331  H18 A1ITU 61 
A1ITU H19 H19 H 0 1 N N N N N N 60.119 26.271 -31.437 -3.771 -6.210 1.401  H19 A1ITU 62 
A1ITU H20 H20 H 0 1 N N N N N N 60.564 27.264 -29.202 -2.956 -5.355 -0.759 H20 A1ITU 63 
A1ITU H21 H21 H 0 1 N N N N N N 60.824 26.597 -26.706 -1.209 -3.310 -1.581 H21 A1ITU 64 
A1ITU H22 H22 H 0 1 N N N N N N 61.970 25.267 -26.329 -2.866 -3.197 -2.174 H22 A1ITU 65 
A1ITU H23 H23 H 0 1 N N N N N N 62.651 27.879 -27.696 -2.280 -0.825 -0.612 H23 A1ITU 66 
A1ITU H24 H24 H 0 1 N N N N N N 63.215 26.925 -24.858 -0.444 0.041  -2.053 H24 A1ITU 67 
A1ITU H25 H25 H 0 1 N N N N N N 65.132 28.056 -25.577 0.037  -1.047 0.161  H25 A1ITU 68 
A1ITU H26 H26 H 0 1 N N N N N N 64.173 29.310 -26.432 0.293  -2.588 -0.692 H26 A1ITU 69 
A1ITU H27 H27 H 0 1 N N N N N N 63.253 29.742 -24.093 2.030  -1.475 -1.969 H27 A1ITU 70 
A1ITU H30 H29 H 0 1 N N N N N N 65.584 30.760 -22.381 1.202  -1.443 1.593  H30 A1ITU 71 
A1ITU H28 H30 H 0 1 N N N N N N 65.602 32.368 -23.180 2.887  -1.186 2.108  H28 A1ITU 72 
A1ITU H29 H31 H 0 1 N N N N N N 64.039 31.608 -22.727 2.013  0.104  1.249  H29 A1ITU 73 
A1ITU H32 H32 H 0 1 N N N N N N 66.918 29.783 -24.187 2.992  -3.456 -0.905 H32 A1ITU 74 
A1ITU H33 H33 H 0 1 N N N N N N 66.428 29.983 -25.903 3.389  -3.372 0.829  H33 A1ITU 75 
A1ITU H31 H34 H 0 1 N N N N N N 66.993 31.403 -24.958 1.689  -3.435 0.307  H31 A1ITU 76 
A1ITU H34 H35 H 0 1 N N N N N N 65.783 31.706 -26.948 3.455  -0.038 -2.103 H34 A1ITU 77 
A1ITU H35 H36 H 0 1 N N N N N N 64.463 33.120 -28.486 5.712  0.829  -2.563 H35 A1ITU 78 
A1ITU H36 H37 H 0 1 N N N N N N 62.160 33.767 -27.928 7.558  0.349  -1.008 H36 A1ITU 79 
A1ITU H37 H38 H 0 1 N N N N N N 62.521 31.744 -24.193 4.877  -1.866 1.477  H37 A1ITU 80 
A1ITU H39 H39 H 0 1 N N N N N N 59.544 33.878 -24.294 8.575  0.564  0.811  H39 A1ITU 81 
A1ITU H40 H40 H 0 1 N N N N N N 60.683 32.587 -23.779 9.356  -0.809 1.632  H40 A1ITU 82 
A1ITU H38 H41 H 0 1 N N N N N N 61.246 34.289 -23.892 8.958  -0.917 -0.099 H38 A1ITU 83 
A1ITU H48 H42 H 0 1 N N N N N N 61.986 28.829 -24.348 -0.322 -2.681 -3.056 H48 A1ITU 84 
A1ITU H42 H43 H 0 1 N N N N N N 64.339 25.530 -27.013 -3.573 -1.490 -3.005 H42 A1ITU 85 
A1ITU H43 H44 H 0 1 N N N N N N 67.333 27.977 -29.046 -2.314 2.340  -4.736 H43 A1ITU 86 
A1ITU H44 H45 H 0 1 N N N N N N 69.356 26.809 -29.812 -1.237 4.488  -4.265 H44 A1ITU 87 
A1ITU H45 H46 H 0 1 N N N N N N 69.484 24.343 -29.619 -0.524 5.032  -1.980 H45 A1ITU 88 
A1ITU H46 H47 H 0 1 N N N N N N 65.482 24.238 -28.104 -1.982 1.232  -0.617 H46 A1ITU 89 
A1ITU H47 H48 H 0 1 N N N N N N 62.400 23.596 -27.991 -2.572 -1.456 0.942  H47 A1ITU 90 
# 
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 
A1ITU C5  C4  SING N N 1  
A1ITU C5  C6  SING N N 2  
A1ITU C7  C6  SING N N 3  
A1ITU C7  C8  SING N N 4  
A1ITU C4  N1  SING N N 5  
A1ITU C10 C11 DOUB Y N 6  
A1ITU C10 C9  SING Y N 7  
A1ITU C11 C12 SING Y N 8  
A1ITU C8  C9  SING N N 9  
A1ITU C2  C3  SING N N 10 
A1ITU C2  C1  SING N N 11 
A1ITU C9  C36 DOUB Y N 12 
A1ITU N1  C3  SING N N 13 
A1ITU N1  C35 SING N N 14 
A1ITU C31 C32 DOUB Y N 15 
A1ITU C31 C30 SING Y N 16 
A1ITU C12 C13 DOUB Y N 17 
A1ITU C32 C33 SING Y N 18 
A1ITU C30 C29 DOUB Y N 19 
A1ITU C33 C35 SING N N 20 
A1ITU C33 C34 DOUB Y N 21 
A1ITU C35 O3  DOUB N N 22 
A1ITU C36 C13 SING Y N 23 
A1ITU O4  C28 DOUB N N 24 
A1ITU C29 C34 SING Y N 25 
A1ITU C29 C28 SING N N 26 
A1ITU C13 C14 SING N N 27 
A1ITU C28 N3  SING N N 28 
A1ITU C23 C24 DOUB Y N 29 
A1ITU C23 C22 SING Y N 30 
A1ITU N3  C15 SING N N 31 
A1ITU C24 C25 SING Y N 32 
A1ITU C14 C15 SING N N 33 
A1ITU C15 C16 SING N N 34 
A1ITU C22 C21 DOUB Y N 35 
A1ITU C25 O1  SING N N 36 
A1ITU C25 C26 DOUB Y N 37 
A1ITU O1  C27 SING N N 38 
A1ITU C16 C17 SING N N 39 
A1ITU C16 O2  SING N N 40 
A1ITU C17 N2  SING N N 41 
A1ITU C21 C26 SING Y N 42 
A1ITU C21 C18 SING N N 43 
A1ITU C20 C18 SING N N 44 
A1ITU C18 N2  SING N N 45 
A1ITU C18 C19 SING N N 46 
A1ITU C1  H1  SING N N 47 
A1ITU C1  H2  SING N N 48 
A1ITU C1  H3  SING N N 49 
A1ITU C2  H5  SING N N 50 
A1ITU C2  H4  SING N N 51 
A1ITU C3  H6  SING N N 52 
A1ITU C3  H7  SING N N 53 
A1ITU C4  H9  SING N N 54 
A1ITU C4  H8  SING N N 55 
A1ITU C5  H10 SING N N 56 
A1ITU C5  H11 SING N N 57 
A1ITU C6  H12 SING N N 58 
A1ITU C6  H13 SING N N 59 
A1ITU C7  H14 SING N N 60 
A1ITU C7  H15 SING N N 61 
A1ITU C8  H16 SING N N 62 
A1ITU C8  H17 SING N N 63 
A1ITU C10 H18 SING N N 64 
A1ITU C11 H19 SING N N 65 
A1ITU C12 H20 SING N N 66 
A1ITU C14 H21 SING N N 67 
A1ITU C14 H22 SING N N 68 
A1ITU C15 H23 SING N N 69 
A1ITU C16 H24 SING N N 70 
A1ITU C17 H25 SING N N 71 
A1ITU C17 H26 SING N N 72 
A1ITU N2  H27 SING N N 73 
A1ITU C19 H30 SING N N 74 
A1ITU C19 H28 SING N N 75 
A1ITU C19 H29 SING N N 76 
A1ITU C20 H32 SING N N 77 
A1ITU C20 H33 SING N N 78 
A1ITU C20 H31 SING N N 79 
A1ITU C22 H34 SING N N 80 
A1ITU C23 H35 SING N N 81 
A1ITU C24 H36 SING N N 82 
A1ITU C26 H37 SING N N 83 
A1ITU C27 H39 SING N N 84 
A1ITU C27 H40 SING N N 85 
A1ITU C27 H38 SING N N 86 
A1ITU O2  H48 SING N N 87 
A1ITU N3  H42 SING N N 88 
A1ITU C30 H43 SING N N 89 
A1ITU C31 H44 SING N N 90 
A1ITU C32 H45 SING N N 91 
A1ITU C34 H46 SING N N 92 
A1ITU C36 H47 SING N N 93 
# 
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 
A1ITU InChI            InChI                1.06  "InChI=1S/C36H47N3O4/c1-5-19-39-20-8-6-7-12-26-13-9-14-27(21-26)22-32(38-34(41)28-15-10-16-29(23-28)35(39)42)33(40)25-37-36(2,3)30-17-11-18-31(24-30)43-4/h9-11,13-18,21,23-24,32-33,37,40H,5-8,12,19-20,22,25H2,1-4H3,(H,38,41)/t32-,33+/m0/s1" 
A1ITU InChIKey         InChI                1.06  PYBIHWRQNXYDCA-JHOUSYSJSA-N                                                                                                                                                                                                                      
A1ITU SMILES_CANONICAL CACTVS               3.385 "CCCN1CCCCCc2cccc(C[C@H](NC(=O)c3cccc(c3)C1=O)[C@H](O)CNC(C)(C)c4cccc(OC)c4)c2"                                                                                                                                                                  
A1ITU SMILES           CACTVS               3.385 "CCCN1CCCCCc2cccc(C[CH](NC(=O)c3cccc(c3)C1=O)[CH](O)CNC(C)(C)c4cccc(OC)c4)c2"                                                                                                                                                                    
A1ITU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCN1CCCCCc2cccc(c2)C[C@H](NC(=O)c3cccc(c3)C1=O)[C@@H](CNC(C)(C)c4cccc(c4)OC)O"                                                                                                                                                                 
A1ITU SMILES           "OpenEye OEToolkits" 2.0.7 "CCCN1CCCCCc2cccc(c2)CC(NC(=O)c3cccc(c3)C1=O)C(CNC(C)(C)c4cccc(c4)OC)O"                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1ITU 
_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})-4-[(1~{R})-2-[2-(3-methoxyphenyl)propan-2-ylamino]-1-oxidanyl-ethyl]-16-propyl-3,16-diazatricyclo[16.3.1.1^{6,10}]tricosa-1(21),6,8,10(23),18(22),19-hexaene-2,17-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 
A1ITU "Create component"   2024-11-12 PDBE 
A1ITU "Modify coordinates" 2025-02-04 PDBE 
A1ITU "Initial release"    2025-03-19 RCSB 
# 
