data_R3U
# 
_chem_comp.id                                    R3U 
_chem_comp.name                                  "(4~{R})-4-[(3~{R},4~{R},5~{S},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-~{N}-[4-(trifluoromethyloxy)phenyl]sulfonyl-pentanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H47 F4 N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-23 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        661.788 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R3U 
_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        8BQ0 
_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_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 
R3U N1  N1  N 0 1 N N N N N N -23.573 -3.433 9.388  -3.724 -3.076 0.807  N1  R3U 1  
R3U C4  C1  C 0 1 N N R N N N -23.589 5.059  7.645  2.134  -1.199 -0.475 C4  R3U 2  
R3U C5  C2  C 0 1 N N S N N N -23.333 6.594  7.764  3.115  -0.610 0.510  C5  R3U 3  
R3U C6  C3  C 0 1 N N R N N N -22.976 7.307  6.446  2.704  0.815  0.887  C6  R3U 4  
R3U C7  C4  C 0 1 N N R N N N -22.992 8.830  6.639  3.663  1.359  1.948  C7  R3U 5  
R3U C8  C5  C 0 1 N N N N N N -22.814 9.573  5.300  3.252  2.784  2.324  C8  R3U 6  
R3U C10 C6  C 0 1 N N S N N N -22.040 9.265  7.798  5.088  1.368  1.391  C10 R3U 7  
R3U C13 C7  C 0 1 N N N N N N -20.495 10.111 9.856  6.980  0.847  -0.784 C13 R3U 8  
R3U C15 C8  C 0 1 N N R N N N -22.443 8.564  9.126  5.498  -0.056 1.014  C15 R3U 9  
R3U C17 C9  C 0 1 N N S N N N -22.376 7.020  8.895  4.538  -0.601 -0.046 C17 R3U 10 
R3U C20 C10 C 0 1 N N R N N N -23.465 4.139  8.890  2.555  -2.576 -1.018 C20 R3U 11 
R3U C21 C11 C 0 1 N N N N N N -24.820 4.056  9.613  2.297  -3.688 0.001  C21 R3U 12 
R3U C22 C12 C 0 1 N N R N N N -23.588 1.463  9.002  0.389  -3.494 -1.937 C22 R3U 13 
R3U C24 C13 C 0 1 N N N N N N -23.283 0.179  8.211  -0.462 -2.648 -0.988 C24 R3U 14 
R3U C26 C14 C 0 1 N N N N N N -23.440 -2.415 8.459  -2.560 -2.591 0.333  C26 R3U 15 
R3U C28 C15 C 0 1 Y N N N N N -21.440 -6.071 7.494  -6.377 -0.794 0.215  C28 R3U 16 
R3U C1  C16 C 0 1 N N R N N N -23.114 2.740  8.283  1.672  -2.737 -2.284 C1  R3U 17 
R3U C11 C17 C 0 1 N N R N N N -20.532 9.110  7.557  5.145  2.262  0.150  C11 R3U 18 
R3U C12 C18 C 0 1 N N R N N N -19.683 9.779  8.619  6.571  2.272  -0.405 C12 R3U 19 
R3U C14 C19 C 0 1 N N N N N N -21.456 8.986  10.237 6.923  -0.047 0.456  C14 R3U 20 
R3U C16 C20 C 0 1 N N N N N N -23.857 9.010  9.552  5.443  -0.948 2.256  C16 R3U 21 
R3U C18 C21 C 0 1 N N N N N N -22.615 6.175  10.148 4.933  -2.041 -0.392 C18 R3U 22 
R3U C19 C22 C 0 1 N N N N N N -22.404 4.693  9.846  4.017  -2.555 -1.472 C19 R3U 23 
R3U C2  C23 C 0 1 N N N N N N -23.550 2.838  6.802  1.334  -1.312 -2.759 C2  R3U 24 
R3U C23 C24 C 0 1 N N N N N N -22.986 1.333  10.399 -0.400 -3.774 -3.217 C23 R3U 25 
R3U C25 C25 C 0 1 N N N N N N -23.506 -1.046 9.095  -1.722 -3.425 -0.602 C25 R3U 26 
R3U C27 C26 C 0 1 Y N N N N N -21.734 -5.218 8.545  -5.188 -0.748 0.919  C27 R3U 27 
R3U C29 C27 C 0 1 Y N N N N N -20.133 -6.248 7.097  -6.799 0.308  -0.504 C29 R3U 28 
R3U C3  C28 C 0 1 N N N N N N -23.130 4.264  6.424  1.984  -0.342 -1.746 C3  R3U 29 
R3U C30 C29 C 0 1 Y N N N N N -19.117 -5.577 7.756  -6.028 1.461  -0.519 C30 R3U 30 
R3U C31 C30 C 0 1 N N N N N N -17.061 -6.679 7.994  -5.597 3.698  -1.197 C31 R3U 31 
R3U C32 C31 C 0 1 Y N N N N N -19.409 -4.727 8.812  -4.836 1.505  0.188  C32 R3U 32 
R3U C33 C32 C 0 1 Y N N N N N -20.717 -4.547 9.208  -4.421 0.403  0.910  C33 R3U 33 
R3U C9  C33 C 0 1 N N N N N N -22.821 11.086 5.419  1.878  2.758  2.995  C9  R3U 34 
R3U F1  F1  F 0 1 N N N N N N -20.171 9.638  6.345  4.770  3.565  0.496  F1  R3U 35 
R3U F2  F2  F 0 1 N N N N N N -16.920 -6.371 9.270  -4.340 3.369  -1.714 F2  R3U 36 
R3U F3  F3  F 0 1 N N N N N N -17.614 -7.888 7.919  -5.457 4.141  0.123  F3  R3U 37 
R3U F4  F4  F 0 1 N N N N N N -15.845 -6.758 7.497  -6.168 4.714  -1.971 F4  R3U 38 
R3U O1  O1  O 0 1 N N N N N N -21.704 6.878  5.948  2.755  1.648  -0.273 O1  R3U 39 
R3U O2  O2  O 0 1 N N N N N N -18.561 8.940  8.903  6.625  3.107  -1.564 O2  R3U 40 
R3U O3  O3  O 0 1 N N N N N N -23.295 -2.644 7.281  -2.186 -1.484 0.658  O3  R3U 41 
R3U O4  O4  O 0 1 N N N N N N -24.237 -5.275 7.909  -5.813 -2.921 2.113  O4  R3U 42 
R3U O5  O5  O 0 1 N N N N N N -23.621 -5.701 10.264 -3.772 -1.672 2.837  O5  R3U 43 
R3U O6  O6  O 0 1 N N N N N N -17.773 -5.769 7.341  -6.441 2.546  -1.226 O6  R3U 44 
R3U S1  S1  S 0 1 N N N N N N -23.408 -5.004 9.037  -4.649 -2.157 1.829  S1  R3U 45 
R3U H1  H1  H 0 1 N N N N N N -23.784 -3.182 10.333 -4.023 -3.961 0.548  H1  R3U 46 
R3U H2  H2  H 0 1 N N N N N N -24.679 5.049  7.496  1.158  -1.286 0.000  H2  R3U 47 
R3U H3  H3  H 0 1 N N N N N N -24.308 7.014  8.052  3.099  -1.212 1.418  H3  R3U 48 
R3U H4  H4  H 0 1 N N N N N N -23.753 7.055  5.709  1.689  0.807  1.284  H4  R3U 49 
R3U H5  H5  H 0 1 N N N N N N -24.007 9.077  6.984  3.623  0.724  2.833  H5  R3U 50 
R3U H6  H6  H 0 1 N N N N N N -23.634 9.276  4.630  3.985  3.203  3.013  H6  R3U 51 
R3U H7  H7  H 0 1 N N N N N N -21.853 9.266  4.861  3.206  3.398  1.424  H7  R3U 52 
R3U H8  H8  H 0 1 N N N N N N -22.220 10.339 7.953  5.771  1.755  2.147  H8  R3U 53 
R3U H9  H9  H 0 1 N N N N N N -19.806 10.287 10.695 6.297  0.462  -1.541 H9  R3U 54 
R3U H10 H10 H 0 1 N N N N N N -21.078 11.024 9.662  7.995  0.854  -1.181 H10 R3U 55 
R3U H11 H11 H 0 1 N N N N N N -21.356 6.798  8.549  4.580  0.025  -0.937 H11 R3U 56 
R3U H12 H12 H 0 1 N N N N N N -24.727 3.404  10.494 1.260  -3.643 0.333  H12 R3U 57 
R3U H13 H13 H 0 1 N N N N N N -25.127 5.063  9.933  2.488  -4.656 -0.463 H13 R3U 58 
R3U H14 H14 H 0 1 N N N N N N -25.576 3.643  8.929  2.960  -3.558 0.856  H14 R3U 59 
R3U H15 H15 H 0 1 N N N N N N -24.680 1.532  9.114  0.643  -4.437 -1.453 H15 R3U 60 
R3U H16 H16 H 0 1 N N N N N N -23.948 0.123  7.337  0.113  -2.418 -0.091 H16 R3U 61 
R3U H17 H17 H 0 1 N N N N N N -22.236 0.199  7.874  -0.746 -1.720 -1.485 H17 R3U 62 
R3U H18 H18 H 0 1 N N N N N N -22.235 -6.597 6.986  -6.975 -1.694 0.224  H18 R3U 63 
R3U H19 H19 H 0 1 N N N N N N -22.015 2.689  8.270  2.223  -3.270 -3.059 H19 R3U 64 
R3U H20 H20 H 0 1 N N N N N N -20.304 8.034  7.575  4.463  1.876  -0.607 H20 R3U 65 
R3U H21 H21 H 0 1 N N N N N N -19.315 10.727 8.200  7.253  2.657  0.352  H21 R3U 66 
R3U H22 H22 H 0 1 N N N N N N -22.043 9.319  11.106 7.214  -1.062 0.186  H22 R3U 67 
R3U H23 H23 H 0 1 N N N N N N -20.858 8.106  10.514 7.607  0.338  1.213  H23 R3U 68 
R3U H24 H24 H 0 1 N N N N N N -24.133 8.509  10.492 4.428  -0.955 2.653  H24 R3U 69 
R3U H25 H25 H 0 1 N N N N N N -23.868 10.100 9.701  5.735  -1.963 1.987  H25 R3U 70 
R3U H26 H26 H 0 1 N N N N N N -24.579 8.740  8.767  6.126  -0.561 3.012  H26 R3U 71 
R3U H27 H27 H 0 1 N N N N N N -21.912 6.487  10.934 5.965  -2.064 -0.739 H27 R3U 72 
R3U H28 H28 H 0 1 N N N N N N -23.647 6.329  10.497 4.830  -2.671 0.492  H28 R3U 73 
R3U H29 H29 H 0 1 N N N N N N -22.449 4.130  10.790 4.318  -3.562 -1.760 H29 R3U 74 
R3U H30 H30 H 0 1 N N N N N N -21.412 4.563  9.388  4.116  -1.892 -2.331 H30 R3U 75 
R3U H31 H31 H 0 1 N N N N N N -24.637 2.703  6.698  1.744  -1.142 -3.754 H31 R3U 76 
R3U H32 H32 H 0 1 N N N N N N -23.027 2.093  6.184  0.253  -1.169 -2.773 H32 R3U 77 
R3U H33 H33 H 0 1 N N N N N N -23.197 2.245  10.976 -1.333 -4.279 -2.966 H33 R3U 78 
R3U H34 H34 H 0 1 N N N N N N -23.429 0.466  10.910 -0.621 -2.833 -3.721 H34 R3U 79 
R3U H35 H35 H 0 1 N N N N N N -21.898 1.194  10.318 0.191  -4.409 -3.877 H35 R3U 80 
R3U H36 H36 H 0 1 N N N N N N -22.743 -1.019 9.887  -2.297 -3.654 -1.499 H36 R3U 81 
R3U H37 H37 H 0 1 N N N N N N -24.505 -0.945 9.545  -1.438 -4.353 -0.105 H37 R3U 82 
R3U H38 H38 H 0 1 N N N N N N -19.901 -6.908 6.274  -7.728 0.271  -1.053 H38 R3U 83 
R3U H39 H39 H 0 1 N N N N N N -22.041 4.337  6.285  1.332  0.511  -1.558 H39 R3U 84 
R3U H40 H40 H 0 1 N N N N N N -23.640 4.603  5.510  2.959  -0.010 -2.103 H40 R3U 85 
R3U H41 H41 H 0 1 N N N N N N -18.613 -4.207 9.323  -4.234 2.402  0.177  H41 R3U 86 
R3U H42 H42 H 0 1 N N N N N N -20.949 -3.887 10.031 -3.493 0.437  1.461  H42 R3U 87 
R3U H43 H43 H 0 1 N N N N N N -22.689 11.533 4.423  1.585  3.774  3.263  H43 R3U 88 
R3U H44 H44 H 0 1 N N N N N N -23.780 11.416 5.845  1.145  2.339  2.306  H44 R3U 89 
R3U H45 H45 H 0 1 N N N N N N -21.999 11.406 6.076  1.924  2.144  3.895  H45 R3U 90 
R3U H46 H46 H 0 1 N N N N N N -21.710 5.935  5.834  2.506  2.568  -0.108 H46 R3U 91 
R3U H47 H47 H 0 1 N N N N N N -18.020 9.349  9.568  7.501  3.160  -1.970 H47 R3U 92 
# 
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 
R3U C8  C9  SING N N 1  
R3U C8  C7  SING N N 2  
R3U O1  C6  SING N N 3  
R3U F1  C11 SING N N 4  
R3U C3  C2  SING N N 5  
R3U C3  C4  SING N N 6  
R3U C6  C7  SING N N 7  
R3U C6  C5  SING N N 8  
R3U C7  C10 SING N N 9  
R3U C2  C1  SING N N 10 
R3U C29 C28 DOUB Y N 11 
R3U C29 C30 SING Y N 12 
R3U O3  C26 DOUB N N 13 
R3U O6  C30 SING N N 14 
R3U O6  C31 SING N N 15 
R3U C28 C27 SING Y N 16 
R3U F4  C31 SING N N 17 
R3U C11 C10 SING N N 18 
R3U C11 C12 SING N N 19 
R3U C4  C5  SING N N 20 
R3U C4  C20 SING N N 21 
R3U C30 C32 DOUB Y N 22 
R3U C5  C17 SING N N 23 
R3U C10 C15 SING N N 24 
R3U O4  S1  DOUB N N 25 
R3U F3  C31 SING N N 26 
R3U C31 F2  SING N N 27 
R3U C24 C22 SING N N 28 
R3U C24 C25 SING N N 29 
R3U C1  C20 SING N N 30 
R3U C1  C22 SING N N 31 
R3U C26 C25 SING N N 32 
R3U C26 N1  SING N N 33 
R3U C27 S1  SING N N 34 
R3U C27 C33 DOUB Y N 35 
R3U C12 O2  SING N N 36 
R3U C12 C13 SING N N 37 
R3U C32 C33 SING Y N 38 
R3U C20 C21 SING N N 39 
R3U C20 C19 SING N N 40 
R3U C17 C15 SING N N 41 
R3U C17 C18 SING N N 42 
R3U C22 C23 SING N N 43 
R3U S1  N1  SING N N 44 
R3U S1  O5  DOUB N N 45 
R3U C15 C16 SING N N 46 
R3U C15 C14 SING N N 47 
R3U C19 C18 SING N N 48 
R3U C13 C14 SING N N 49 
R3U N1  H1  SING N N 50 
R3U C4  H2  SING N N 51 
R3U C5  H3  SING N N 52 
R3U C6  H4  SING N N 53 
R3U C7  H5  SING N N 54 
R3U C8  H6  SING N N 55 
R3U C8  H7  SING N N 56 
R3U C10 H8  SING N N 57 
R3U C13 H9  SING N N 58 
R3U C13 H10 SING N N 59 
R3U C17 H11 SING N N 60 
R3U C21 H12 SING N N 61 
R3U C21 H13 SING N N 62 
R3U C21 H14 SING N N 63 
R3U C22 H15 SING N N 64 
R3U C24 H16 SING N N 65 
R3U C24 H17 SING N N 66 
R3U C28 H18 SING N N 67 
R3U C1  H19 SING N N 68 
R3U C11 H20 SING N N 69 
R3U C12 H21 SING N N 70 
R3U C14 H22 SING N N 71 
R3U C14 H23 SING N N 72 
R3U C16 H24 SING N N 73 
R3U C16 H25 SING N N 74 
R3U C16 H26 SING N N 75 
R3U C18 H27 SING N N 76 
R3U C18 H28 SING N N 77 
R3U C19 H29 SING N N 78 
R3U C19 H30 SING N N 79 
R3U C2  H31 SING N N 80 
R3U C2  H32 SING N N 81 
R3U C23 H33 SING N N 82 
R3U C23 H34 SING N N 83 
R3U C23 H35 SING N N 84 
R3U C25 H36 SING N N 85 
R3U C25 H37 SING N N 86 
R3U C29 H38 SING N N 87 
R3U C3  H39 SING N N 88 
R3U C3  H40 SING N N 89 
R3U C32 H41 SING N N 90 
R3U C33 H42 SING N N 91 
R3U C9  H43 SING N N 92 
R3U C9  H44 SING N N 93 
R3U C9  H45 SING N N 94 
R3U O1  H46 SING N N 95 
R3U O2  H47 SING N N 96 
# 
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 
R3U InChI            InChI                1.06    "InChI=1S/C33H47F4NO6S/c1-5-21-28-29(34)25(39)15-17-32(28,4)24-14-16-31(3)22(11-12-23(31)27(24)30(21)41)18(2)6-13-26(40)38-45(42,43)20-9-7-19(8-10-20)44-33(35,36)37/h7-10,18,21-25,27-30,39,41H,5-6,11-17H2,1-4H3,(H,38,40)/t18-,21-,22-,23-,24+,25-,27+,28-,29+,30-,31-,32-/m1/s1" 
R3U InChIKey         InChI                1.06    ZGYUTSLXPGLWLX-KRYZBPAKSA-N                                                                                                                                                                                                                                                          
R3U SMILES_CANONICAL CACTVS               3.385   "CC[C@H]1[C@@H](O)[C@H]2[C@H]3CC[C@H]([C@H](C)CCC(=O)N[S](=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CC[C@@H]2[C@@]5(C)CC[C@@H](O)[C@H](F)[C@@H]15"                                                                                                                                         
R3U SMILES           CACTVS               3.385   "CC[CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)CCC(=O)N[S](=O)(=O)c4ccc(OC(F)(F)F)cc4)[C]3(C)CC[CH]2[C]5(C)CC[CH](O)[CH](F)[CH]15"                                                                                                                                                           
R3U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC[C@@H]1[C@@H]2[C@H]([C@@H](CC[C@@]2([C@H]3CC[C@]4([C@@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F)C)C)O)F"                                                                                                                                           
R3U SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCC1C2C(C(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)NS(=O)(=O)c5ccc(cc5)OC(F)(F)F)C)C)O)F"                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           R3U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(4~{R})-4-[(3~{R},4~{R},5~{S},6~{R},7~{R},8~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-6-ethyl-4-fluoranyl-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-~{N}-[4-(trifluoromethyloxy)phenyl]sulfonyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
R3U "Create component" 2022-11-23 PDBE 
R3U "Initial release"  2025-09-10 RCSB 
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