data_W5K
# 
_chem_comp.id                                    W5K 
_chem_comp.name                                  "(2~{R})-2-[(1~{R})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 F N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-25 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        347.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W5K 
_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        8QM7 
_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 
W5K C1  C1  C 0 1 N N N N N N 23.179 -5.325 9.487  4.188  0.744  1.959  C1  W5K 1  
W5K C2  C2  C 0 1 N N N N N N 22.103 -4.387 9.060  2.680  0.488  1.917  C2  W5K 2  
W5K C3  C3  C 0 1 N N R N N N 20.989 -4.208 10.100 2.276  0.051  0.507  C3  W5K 3  
W5K C5  C4  C 0 1 N N R N N N 19.932 -2.289 11.291 4.169  -1.101 -0.406 C5  W5K 4  
W5K C6  C5  C 0 1 N N N N N N 19.484 -0.888 10.887 4.008  -1.050 -1.926 C6  W5K 5  
W5K C7  C6  C 0 1 N N N N N N 20.655 -2.296 12.616 5.018  -2.315 -0.023 C7  W5K 6  
W5K C10 C7  C 0 1 Y N N N N N 19.250 -6.019 10.216 0.185  -1.318 0.618  C10 W5K 7  
W5K C11 C8  C 0 1 Y N N N N N 18.107 -6.668 9.779  -1.188 -1.447 0.551  C11 W5K 8  
W5K C12 C9  C 0 1 Y N N N N N 17.334 -6.125 8.764  -1.982 -0.332 0.292  C12 W5K 9  
W5K C13 C10 C 0 1 Y N N N N N 17.791 -4.968 8.144  -1.387 0.912  0.100  C13 W5K 10 
W5K C14 C11 C 0 1 Y N N N N N 18.944 -4.317 8.555  -0.007 1.034  0.168  C14 W5K 11 
W5K C16 C12 C 0 1 N N N N N N 18.686 -2.528 6.837  -0.232 3.458  -0.298 C16 W5K 12 
W5K C19 C13 C 0 1 Y N N N N N 16.137 -6.822 8.221  -3.457 -0.470 0.219  C19 W5K 13 
W5K C21 C14 C 0 1 Y N N N N N 13.873 -6.694 7.422  -5.648 0.255  0.879  C21 W5K 14 
W5K C22 C15 C 0 1 Y N N N N N 13.930 -8.019 7.021  -6.212 -0.727 0.084  C22 W5K 15 
W5K C23 C16 C 0 1 Y N N N N N 15.086 -8.738 7.205  -5.406 -1.585 -0.640 C23 W5K 16 
W5K C24 C17 C 0 1 Y N N N N N 16.171 -8.135 7.781  -4.030 -1.462 -0.577 C24 W5K 17 
W5K O4  O1  O 0 1 N N N N N N 20.878 -2.789 10.299 2.882  -1.207 0.206  O4  W5K 18 
W5K O8  O2  O 0 1 N N N N N N 21.904 -1.653 12.469 4.434  -3.497 -0.573 O8  W5K 19 
W5K C9  C18 C 0 1 Y N N N N N 19.689 -4.842 9.618  0.777  -0.083 0.433  C9  W5K 20 
W5K N15 N1  N 0 1 N N N N N N 19.366 -3.171 7.945  0.595  2.280  -0.024 N15 W5K 21 
W5K C17 C19 C 0 1 N N N N N N 19.424 -1.292 6.368  0.668  4.685  -0.467 C17 W5K 22 
W5K O18 O3  O 0 1 N N N N N N 19.803 -0.490 7.482  1.486  4.519  -1.627 O18 W5K 23 
W5K C20 C20 C 0 1 Y N N N N N 14.972 -6.097 7.991  -4.277 0.388  0.950  C20 W5K 24 
W5K F25 F1  F 0 1 N N N N N N 17.290 -8.860 7.978  -3.242 -2.301 -1.285 F25 W5K 25 
W5K H29 H1  H 0 1 N N N N N N 23.937 -5.400 8.693  4.719  -0.170 1.696  H29 W5K 26 
W5K H28 H2  H 0 1 N N N N N N 23.649 -4.949 10.408 4.442  1.531  1.248  H28 W5K 27 
W5K H30 H3  H 0 1 N N N N N N 22.746 -6.318 9.676  4.475  1.056  2.963  H30 W5K 28 
W5K H32 H4  H 0 1 N N N N N N 22.557 -3.404 8.865  2.425  -0.298 2.628  H32 W5K 29 
W5K H31 H5  H 0 1 N N N N N N 21.654 -4.773 8.133  2.148  1.402  2.181  H31 W5K 30 
W5K H26 H6  H 0 1 N N N N N N 21.297 -4.697 11.036 2.610  0.797  -0.214 H26 W5K 31 
W5K H27 H7  H 0 1 N N N N N N 19.054 -2.950 11.347 4.661  -0.191 -0.062 H27 W5K 32 
W5K H35 H8  H 0 1 N N N N N N 18.770 -0.502 11.630 3.404  -0.185 -2.199 H35 W5K 33 
W5K H34 H9  H 0 1 N N N N N N 20.359 -0.223 10.840 4.990  -0.969 -2.393 H34 W5K 34 
W5K H33 H10 H 0 1 N N N N N N 19.000 -0.928 9.900  3.516  -1.960 -2.270 H33 W5K 35 
W5K H37 H11 H 0 1 N N N N N N 20.053 -1.762 13.366 6.027  -2.191 -0.415 H37 W5K 36 
W5K H36 H12 H 0 1 N N N N N N 20.812 -3.334 12.943 5.059  -2.402 1.063  H36 W5K 37 
W5K H39 H13 H 0 1 N N N N N N 19.812 -6.436 11.039 0.799  -2.184 0.820  H39 W5K 38 
W5K H40 H14 H 0 1 N N N N N N 17.816 -7.604 10.232 -1.646 -2.414 0.700  H40 W5K 39 
W5K H41 H15 H 0 1 N N N N N N 17.230 -4.563 7.315  -1.998 1.779  -0.106 H41 W5K 40 
W5K H43 H16 H 0 1 N N N N N N 17.675 -2.239 7.159  -0.802 3.297  -1.213 H43 W5K 41 
W5K H44 H17 H 0 1 N N N N N N 18.615 -3.239 6.001  -0.918 3.623  0.533  H44 W5K 42 
W5K H49 H18 H 0 1 N N N N N N 12.963 -6.129 7.287  -6.284 0.920  1.446  H49 W5K 43 
W5K H50 H19 H 0 1 N N N N N N 13.069 -8.485 6.565  -7.286 -0.826 0.033  H50 W5K 44 
W5K H51 H20 H 0 1 N N N N N N 15.138 -9.772 6.897  -5.851 -2.350 -1.258 H51 W5K 45 
W5K H38 H21 H 0 1 N N N N N N 22.362 -1.656 13.301 4.920  -4.308 -0.370 H38 W5K 46 
W5K H42 H22 H 0 1 N N N N N N 20.290 -3.367 7.615  1.560  2.365  0.024  H42 W5K 47 
W5K H46 H23 H 0 1 N N N N N N 20.326 -1.595 5.816  0.050  5.575  -0.582 H46 W5K 48 
W5K H45 H24 H 0 1 N N N N N N 18.768 -0.707 5.706  1.302  4.794  0.413  H45 W5K 49 
W5K H47 H25 H 0 1 N N N N N N 20.265 0.281  7.175  2.083  5.260  -1.796 H47 W5K 50 
W5K H48 H26 H 0 1 N N N N N N 14.931 -5.053 8.263  -3.839 1.155  1.572  H48 W5K 51 
# 
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 
W5K C17 C16 SING N N 1  
W5K C17 O18 SING N N 2  
W5K C16 N15 SING N N 3  
W5K C22 C23 DOUB Y N 4  
W5K C22 C21 SING Y N 5  
W5K C23 C24 SING Y N 6  
W5K C21 C20 DOUB Y N 7  
W5K C24 F25 SING N N 8  
W5K C24 C19 DOUB Y N 9  
W5K N15 C14 SING N N 10 
W5K C20 C19 SING Y N 11 
W5K C13 C14 DOUB Y N 12 
W5K C13 C12 SING Y N 13 
W5K C19 C12 SING N N 14 
W5K C14 C9  SING Y N 15 
W5K C12 C11 DOUB Y N 16 
W5K C2  C1  SING N N 17 
W5K C2  C3  SING N N 18 
W5K C9  C3  SING N N 19 
W5K C9  C10 DOUB Y N 20 
W5K C11 C10 SING Y N 21 
W5K C3  O4  SING N N 22 
W5K O4  C5  SING N N 23 
W5K C6  C5  SING N N 24 
W5K C5  C7  SING N N 25 
W5K O8  C7  SING N N 26 
W5K C1  H29 SING N N 27 
W5K C1  H28 SING N N 28 
W5K C1  H30 SING N N 29 
W5K C2  H32 SING N N 30 
W5K C2  H31 SING N N 31 
W5K C3  H26 SING N N 32 
W5K C5  H27 SING N N 33 
W5K C6  H35 SING N N 34 
W5K C6  H34 SING N N 35 
W5K C6  H33 SING N N 36 
W5K C7  H37 SING N N 37 
W5K C7  H36 SING N N 38 
W5K C10 H39 SING N N 39 
W5K C11 H40 SING N N 40 
W5K C13 H41 SING N N 41 
W5K C16 H43 SING N N 42 
W5K C16 H44 SING N N 43 
W5K C21 H49 SING N N 44 
W5K C22 H50 SING N N 45 
W5K C23 H51 SING N N 46 
W5K O8  H38 SING N N 47 
W5K N15 H42 SING N N 48 
W5K C17 H46 SING N N 49 
W5K C17 H45 SING N N 50 
W5K O18 H47 SING N N 51 
W5K C20 H48 SING N N 52 
# 
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 
W5K InChI            InChI                1.06  "InChI=1S/C20H26FNO3/c1-3-20(25-14(2)13-24)17-9-8-15(12-19(17)22-10-11-23)16-6-4-5-7-18(16)21/h4-9,12,14,20,22-24H,3,10-11,13H2,1-2H3/t14-,20-/m1/s1" 
W5K InChIKey         InChI                1.06  FZXGUZYCKURVPY-JLTOFOAXSA-N                                                                                                                           
W5K SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](O[C@H](C)CO)c1ccc(cc1NCCO)c2ccccc2F"                                                                                                        
W5K SMILES           CACTVS               3.385 "CC[CH](O[CH](C)CO)c1ccc(cc1NCCO)c2ccccc2F"                                                                                                           
W5K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](c1ccc(cc1NCCO)c2ccccc2F)O[C@H](C)CO"                                                                                                         
W5K SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(c1ccc(cc1NCCO)c2ccccc2F)OC(C)CO"                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           W5K 
_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        "(2~{R})-2-[(1~{R})-1-[4-(2-fluorophenyl)-2-(2-hydroxyethylamino)phenyl]propoxy]propan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W5K "Create component" 2023-09-25 PDBE 
W5K "Initial release"  2025-01-15 RCSB 
# 
