data_T1F
# 
_chem_comp.id                                    T1F 
_chem_comp.name                                  "(4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H45 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-19 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        687.830 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T1F 
_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        8J3T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
T1F C1  C1  C 0 1 N N R N N N -7.425  20.003 -27.301 3.824  1.712  -0.869 C1  T1F 1  
T1F C2  C2  C 0 1 N N N N N N -6.867  21.148 -28.157 2.461  1.040  -0.615 C2  T1F 2  
T1F C3  C3  C 0 1 N N N N N N -8.264  22.026 -26.483 2.595  2.988  0.583  C3  T1F 3  
T1F C4  C4  C 0 1 N N N N N N -6.956  23.575 -27.793 0.502  1.770  0.851  C4  T1F 4  
T1F C5  C5  C 0 1 N N N N N N -5.863  24.134 -27.153 0.021  2.620  1.809  C5  T1F 5  
T1F C6  C6  C 0 1 N N N N N N -5.454  25.421 -27.499 -1.267 2.413  2.323  C6  T1F 6  
T1F N1  N1  N 0 1 N N N N N N -7.394  22.289 -27.457 1.786  1.953  0.320  N1  T1F 7  
T1F N2  N2  N 0 1 N N N N N N -7.190  25.682 -29.135 -1.542 0.536  0.922  N2  T1F 8  
T1F N3  N3  N 0 1 Y N N N N N -5.971  28.538 -32.455 -5.124 1.344  -1.013 N3  T1F 9  
T1F O1  O1  O 0 1 N N N N N N -8.639  23.849 -29.386 0.106  -0.066 -0.445 O1  T1F 10 
T1F C7  C7  C 0 1 N N N N N N -6.124  26.170 -28.473 -2.019 1.383  1.874  C7  T1F 11 
T1F C8  C8  C 0 1 N N S N N N -7.877  26.502 -30.145 -2.381 -0.567 0.449  C8  T1F 12 
T1F C9  C9  C 0 1 Y N N N N N -6.874  27.153 -31.045 -3.569 -0.013 -0.294 C9  T1F 13 
T1F C10 C10 C 0 1 Y N N N N N -7.097  28.349 -31.736 -4.060 1.241  -0.187 C10 T1F 14 
T1F C11 C11 C 0 1 Y N N N N N -5.553  26.643 -31.461 -4.364 -0.709 -1.226 C11 T1F 15 
T1F C12 C12 C 0 1 Y N N N N N -4.873  25.411 -31.095 -4.180 -2.120 -1.648 C12 T1F 16 
T1F C13 C13 C 0 1 Y N N N N N -3.545  25.439 -30.486 -4.948 -2.646 -2.684 C13 T1F 17 
T1F C14 C14 C 0 1 N N N N N N -2.895  26.769 -30.179 -5.969 -1.782 -3.380 C14 T1F 18 
T1F C15 C15 C 0 1 Y N N N N N -2.925  24.225 -30.198 -4.773 -3.959 -3.073 C15 T1F 19 
T1F O2  O2  O 0 1 N N N N N N -8.998  19.428 -28.945 5.439  0.967  0.683  O2  T1F 20 
T1F O3  O3  O 0 1 N N N N N N -6.953  15.129 -27.541 7.821  1.001  -0.620 O3  T1F 21 
T1F C39 C16 C 0 1 N N N N N N -7.910  15.243 -28.288 7.765  -0.205 -0.505 C39 T1F 22 
T1F N6  N4  N 0 1 N N N N N N -8.529  14.211 -28.852 8.823  -0.973 -0.096 N6  T1F 23 
T1F C36 C17 C 0 1 N N N N N N -9.637  14.536 -29.707 8.514  -2.419 -0.033 C36 T1F 24 
T1F C37 C18 C 0 1 N N N N N N -10.660 15.300 -28.881 7.344  -2.613 0.939  C37 T1F 25 
T1F C38 C19 C 0 1 N N N N N N -9.977  16.469 -28.174 6.144  -1.782 0.478  C38 T1F 26 
T1F C35 C20 C 0 1 N N N N N N -9.074  15.429 -30.809 8.071  -2.872 -1.429 C35 T1F 27 
T1F C34 C21 C 0 1 N N N N N N -8.513  16.705 -30.179 6.871  -2.041 -1.888 C34 T1F 28 
T1F C33 C22 C 0 1 N N N N N N -8.525  16.585 -28.648 6.508  -1.017 -0.795 C33 T1F 29 
T1F N5  N5  N 0 1 N N N N N N -7.847  17.706 -27.996 5.414  -0.148 -1.235 N5  T1F 30 
T1F C32 C23 C 0 1 N N N N N N -8.156  19.005 -28.163 4.950  0.818  -0.417 C32 T1F 31 
T1F O   O4  O 0 1 N N N N N N -8.914  22.833 -25.812 2.286  3.897  1.330  O   T1F 32 
T1F N   N6  N 0 1 N N N N N N -8.275  20.707 -26.343 3.773  2.932  -0.050 N   T1F 33 
T1F C   C24 C 0 1 N N N N N N -8.995  19.947 -25.346 4.843  3.928  0.056  C   T1F 34 
T1F C31 C25 C 0 1 N N N N N N -7.652  24.371 -28.831 -0.308 0.701  0.409  C31 T1F 35 
T1F C24 C26 C 0 1 Y N N N N N -8.958  27.344 -29.539 -2.859 -1.375 1.628  C24 T1F 36 
T1F C30 C27 C 0 1 Y N N N N N -9.853  28.001 -30.377 -4.097 -1.117 2.187  C30 T1F 37 
T1F C29 C28 C 0 1 Y N N N N N -10.875 28.776 -29.859 -4.535 -1.858 3.269  C29 T1F 38 
T1F C27 C29 C 0 1 Y N N N N N -11.061 28.893 -28.487 -3.737 -2.858 3.790  C27 T1F 39 
T1F C28 C30 C 0 1 N N N N N N -12.188 29.745 -27.951 -4.214 -3.666 4.970  C28 T1F 40 
T1F C26 C31 C 0 1 Y N N N N N -10.201 28.229 -27.621 -2.500 -3.118 3.230  C26 T1F 41 
T1F C25 C32 C 0 1 Y N N N N N -9.163  27.451 -28.148 -2.063 -2.379 2.147  C25 T1F 42 
T1F N4  N7  N 0 1 Y N N N N N -5.037  27.514 -32.323 -5.298 0.112  -1.655 N4  T1F 43 
T1F C19 C33 C 0 1 N N N N N N -5.472  29.489 -33.474 -5.955 2.536  -1.199 C19 T1F 44 
T1F C23 C34 C 0 1 N N N N N N -6.324  30.721 -33.647 -6.024 3.343  0.114  C23 T1F 45 
T1F C22 C35 C 0 1 N N N N N N -5.391  31.655 -34.411 -4.921 4.419  -0.042 C22 T1F 46 
T1F C21 C36 C 0 1 N N N N N N -3.964  31.136 -34.240 -5.024 4.799  -1.540 C21 T1F 47 
T1F C20 C37 C 0 1 N N N N N N -4.054  29.977 -33.270 -5.319 3.463  -2.251 C20 T1F 48 
T1F C18 C38 C 0 1 Y N N N N N -5.465  24.214 -31.408 -3.234 -2.922 -1.013 C18 T1F 49 
T1F C17 C39 C 0 1 Y N N N N N -4.817  23.029 -31.097 -3.067 -4.234 -1.410 C17 T1F 50 
T1F C16 C40 C 0 1 Y N N N N N -3.558  23.026 -30.504 -3.837 -4.752 -2.435 C16 T1F 51 
T1F H1  H1  H 0 1 N N N N N N -6.596  19.503 -26.779 3.936  1.963  -1.924 H1  T1F 52 
T1F H2  H2  H 0 1 N N N N N N -7.240  21.100 -29.191 1.896  0.957  -1.543 H2  T1F 53 
T1F H3  H3  H 0 1 N N N N N N -5.767  21.150 -28.164 2.596  0.059  -0.160 H3  T1F 54 
T1F H4  H4  H 0 1 N N N N N N -5.333  23.579 -26.394 0.626  3.441  2.164  H4  T1F 55 
T1F H5  H5  H 0 1 N N N N N N -4.597  25.852 -27.002 -1.659 3.077  3.080  H5  T1F 56 
T1F H6  H6  H 0 1 N N N N N N -5.776  27.167 -28.700 -3.011 1.232  2.273  H6  T1F 57 
T1F H7  H7  H 0 1 N N N N N N -8.407  25.783 -30.787 -1.801 -1.205 -0.217 H7  T1F 58 
T1F H8  H8  H 0 1 N N N N N N -7.973  28.979 -31.702 -3.671 2.023  0.448  H8  T1F 59 
T1F H9  H9  H 0 1 N N N N N N -3.173  27.088 -29.164 -5.502 -1.278 -4.226 H9  T1F 60 
T1F H10 H10 H 0 1 N N N N N N -1.802  26.667 -30.245 -6.790 -2.405 -3.736 H10 T1F 61 
T1F H11 H11 H 0 1 N N N N N N -3.237  27.521 -30.906 -6.353 -1.039 -2.681 H11 T1F 62 
T1F H12 H12 H 0 1 N N N N N N -1.949  24.216 -29.735 -5.368 -4.367 -3.876 H12 T1F 63 
T1F H13 H13 H 0 1 N N N N N N -8.241  13.267 -28.691 9.691  -0.605 0.130  H13 T1F 64 
T1F H14 H14 H 0 1 N N N N N N -10.092 13.634 -30.142 9.385  -2.982 0.302  H14 T1F 65 
T1F H15 H15 H 0 1 N N N N N N -11.451 15.684 -29.542 7.066  -3.666 0.966  H15 T1F 66 
T1F H16 H16 H 0 1 N N N N N N -11.102 14.627 -28.132 7.644  -2.293 1.936  H16 T1F 67 
T1F H17 H17 H 0 1 N N N N N N -10.513 17.401 -28.408 5.300  -2.443 0.278  H17 T1F 68 
T1F H18 H18 H 0 1 N N N N N N -9.994  16.299 -27.087 5.872  -1.073 1.260  H18 T1F 69 
T1F H19 H19 H 0 1 N N N N N N -9.874  15.689 -31.518 8.895  -2.736 -2.130 H19 T1F 70 
T1F H20 H20 H 0 1 N N N N N N -8.272  14.897 -31.341 7.792  -3.925 -1.399 H20 T1F 71 
T1F H21 H21 H 0 1 N N N N N N -7.480  16.858 -30.524 7.122  -1.518 -2.810 H21 T1F 72 
T1F H22 H22 H 0 1 N N N N N N -9.131  17.563 -30.482 6.019  -2.699 -2.064 H22 T1F 73 
T1F H23 H23 H 0 1 N N N N N N -7.093  17.489 -27.376 5.023  -0.267 -2.115 H23 T1F 74 
T1F H24 H24 H 0 1 N N N N N N -9.580  20.632 -24.714 4.706  4.690  -0.711 H24 T1F 75 
T1F H25 H25 H 0 1 N N N N N N -9.673  19.239 -25.844 4.809  4.394  1.041  H25 T1F 76 
T1F H26 H26 H 0 1 N N N N N N -8.280  19.392 -24.721 5.808  3.441  -0.084 H26 T1F 77 
T1F H27 H27 H 0 1 N N N N N N -9.748  27.905 -31.448 -4.721 -0.335 1.780  H27 T1F 78 
T1F H28 H28 H 0 1 N N N N N N -11.539 29.298 -30.532 -5.502 -1.655 3.706  H28 T1F 79 
T1F H29 H29 H 0 1 N N N N N N -13.091 29.128 -27.833 -4.762 -4.539 4.614  H29 T1F 80 
T1F H30 H30 H 0 1 N N N N N N -11.899 30.163 -26.975 -3.357 -3.990 5.560  H30 T1F 81 
T1F H31 H31 H 0 1 N N N N N N -12.394 30.565 -28.655 -4.870 -3.053 5.588  H31 T1F 82 
T1F H32 H32 H 0 1 N N N N N N -10.332 28.312 -26.552 -1.876 -3.900 3.638  H32 T1F 83 
T1F H33 H33 H 0 1 N N N N N N -8.505  26.921 -27.475 -1.098 -2.585 1.707  H33 T1F 84 
T1F H34 H34 H 0 1 N N N N N N -5.485  28.960 -34.438 -6.957 2.247  -1.515 H34 T1F 85 
T1F H35 H35 H 0 1 N N N N N N -6.608  31.149 -32.674 -7.002 3.812  0.222  H35 T1F 86 
T1F H36 H36 H 0 1 N N N N N N -7.231  30.500 -34.229 -5.815 2.700  0.968  H36 T1F 87 
T1F H37 H37 H 0 1 N N N N N N -5.469  32.675 -34.006 -5.130 5.281  0.591  H37 T1F 88 
T1F H38 H38 H 0 1 N N N N N N -5.661  31.663 -35.477 -3.940 4.001  0.184  H38 T1F 89 
T1F H39 H39 H 0 1 N N N N N N -3.563  30.795 -35.206 -5.840 5.504  -1.699 H39 T1F 90 
T1F H40 H40 H 0 1 N N N N N N -3.316  31.926 -33.832 -4.082 5.220  -1.892 H40 T1F 91 
T1F H41 H41 H 0 1 N N N N N N -3.324  29.193 -33.519 -4.392 3.025  -2.622 H41 T1F 92 
T1F H42 H42 H 0 1 N N N N N N -3.894  30.312 -32.235 -6.013 3.623  -3.076 H42 T1F 93 
T1F H43 H43 H 0 1 N N N N N N -6.430  24.195 -31.894 -2.632 -2.519 -0.212 H43 T1F 94 
T1F H44 H44 H 0 1 N N N N N N -5.299  22.088 -31.319 -2.334 -4.856 -0.918 H44 T1F 95 
T1F H45 H45 H 0 1 N N N N N N -3.071  22.088 -30.281 -3.703 -5.779 -2.742 H45 T1F 96 
# 
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 
T1F C22 C21 SING N N 1   
T1F C22 C23 SING N N 2   
T1F C21 C20 SING N N 3   
T1F C23 C19 SING N N 4   
T1F C19 C20 SING N N 5   
T1F C19 N3  SING N N 6   
T1F N3  N4  SING Y N 7   
T1F N3  C10 SING Y N 8   
T1F N4  C11 DOUB Y N 9   
T1F C10 C9  DOUB Y N 10  
T1F C11 C12 SING N N 11  
T1F C11 C9  SING Y N 12  
T1F C18 C17 DOUB Y N 13  
T1F C18 C12 SING Y N 14  
T1F C17 C16 SING Y N 15  
T1F C12 C13 DOUB Y N 16  
T1F C9  C8  SING N N 17  
T1F C35 C34 SING N N 18  
T1F C35 C36 SING N N 19  
T1F C16 C15 DOUB Y N 20  
T1F C13 C15 SING Y N 21  
T1F C13 C14 SING N N 22  
T1F C30 C29 DOUB Y N 23  
T1F C30 C24 SING Y N 24  
T1F C34 C33 SING N N 25  
T1F C8  C24 SING N N 26  
T1F C8  N2  SING N N 27  
T1F C29 C27 SING Y N 28  
T1F C36 C37 SING N N 29  
T1F C36 N6  SING N N 30  
T1F C24 C25 DOUB Y N 31  
T1F O1  C31 DOUB N N 32  
T1F N2  C31 SING N N 33  
T1F N2  C7  SING N N 34  
T1F O2  C32 DOUB N N 35  
T1F C37 C38 SING N N 36  
T1F N6  C39 SING N N 37  
T1F C31 C4  SING N N 38  
T1F C33 C39 SING N N 39  
T1F C33 C38 SING N N 40  
T1F C33 N5  SING N N 41  
T1F C27 C28 SING N N 42  
T1F C27 C26 DOUB Y N 43  
T1F C7  C6  DOUB N N 44  
T1F C39 O3  DOUB N N 45  
T1F C32 N5  SING N N 46  
T1F C32 C1  SING N N 47  
T1F C2  N1  SING N N 48  
T1F C2  C1  SING N N 49  
T1F C25 C26 SING Y N 50  
T1F C4  N1  SING N N 51  
T1F C4  C5  DOUB N N 52  
T1F C6  C5  SING N N 53  
T1F N1  C3  SING N N 54  
T1F C1  N   SING N N 55  
T1F C3  N   SING N N 56  
T1F C3  O   DOUB N N 57  
T1F N   C   SING N N 58  
T1F C1  H1  SING N N 59  
T1F C2  H2  SING N N 60  
T1F C2  H3  SING N N 61  
T1F C5  H4  SING N N 62  
T1F C6  H5  SING N N 63  
T1F C7  H6  SING N N 64  
T1F C8  H7  SING N N 65  
T1F C10 H8  SING N N 66  
T1F C14 H9  SING N N 67  
T1F C14 H10 SING N N 68  
T1F C14 H11 SING N N 69  
T1F C15 H12 SING N N 70  
T1F N6  H13 SING N N 71  
T1F C36 H14 SING N N 72  
T1F C37 H15 SING N N 73  
T1F C37 H16 SING N N 74  
T1F C38 H17 SING N N 75  
T1F C38 H18 SING N N 76  
T1F C35 H19 SING N N 77  
T1F C35 H20 SING N N 78  
T1F C34 H21 SING N N 79  
T1F C34 H22 SING N N 80  
T1F N5  H23 SING N N 81  
T1F C   H24 SING N N 82  
T1F C   H25 SING N N 83  
T1F C   H26 SING N N 84  
T1F C30 H27 SING N N 85  
T1F C29 H28 SING N N 86  
T1F C28 H29 SING N N 87  
T1F C28 H30 SING N N 88  
T1F C28 H31 SING N N 89  
T1F C26 H32 SING N N 90  
T1F C25 H33 SING N N 91  
T1F C19 H34 SING N N 92  
T1F C23 H35 SING N N 93  
T1F C23 H36 SING N N 94  
T1F C22 H37 SING N N 95  
T1F C22 H38 SING N N 96  
T1F C21 H39 SING N N 97  
T1F C21 H40 SING N N 98  
T1F C20 H41 SING N N 99  
T1F C20 H42 SING N N 100 
T1F C18 H43 SING N N 101 
T1F C17 H44 SING N N 102 
T1F C16 H45 SING N N 103 
# 
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 
T1F InChI            InChI                1.06  "InChI=1S/C40H45N7O4/c1-25-14-16-27(17-15-25)35(31-23-47(29-10-5-6-11-29)43-34(31)30-12-7-4-9-26(30)2)45-22-8-13-32(37(45)49)46-24-33(44(3)39(46)51)36(48)42-40-20-18-28(19-21-40)41-38(40)50/h4,7-9,12-17,22-23,28-29,33,35H,5-6,10-11,18-21,24H2,1-3H3,(H,41,50)(H,42,48)/t28-,33-,35+,40-/m1/s1" 
T1F InChIKey         InChI                1.06  GUMPNBZZBQKOPS-KFTXPEDNSA-N                                                                                                                                                                                                                                                                         
T1F SMILES_CANONICAL CACTVS               3.385 "CN1[C@H](CN(C1=O)C2=CC=CN([C@@H](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC78CCC(CC7)NC8=O"                                                                                                                                                                                                
T1F SMILES           CACTVS               3.385 "CN1[CH](CN(C1=O)C2=CC=CN([CH](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC78CCC(CC7)NC8=O"                                                                                                                                                                                                   
T1F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)[C@@H](c2cn(nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6C[C@@H](N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O"                                                                                                                                                                                               
T1F SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)C(c2cn(nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6CC(N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O"                                                                                                                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           T1F 
_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~{R})-1-[1-[(~{S})-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-~{N}-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
T1F "Create component" 2023-04-19 PDBJ 
T1F "Initial release"  2023-11-08 RCSB 
# 
