data_WJ9
# 
_chem_comp.id                                    WJ9 
_chem_comp.name                                  "(3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H34 F3 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-05 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        521.575 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WJ9 
_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        8QQG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
WJ9 C1  C1  C 0 1 N N N N N N 4.873  145.856 87.202 4.240  2.368  -3.211 C1  WJ9 1  
WJ9 C2  C2  C 0 1 N N R N N N 5.584  144.554 86.790 5.209  2.067  -2.065 C2  WJ9 2  
WJ9 C4  C3  C 0 1 N N N N N N 6.757  144.802 85.796 6.637  2.397  -2.505 C4  WJ9 3  
WJ9 C7  C4  C 0 1 Y N N N N N 4.893  142.247 86.109 4.147  0.211  -0.824 C7  WJ9 4  
WJ9 C8  C5  C 0 1 Y N N N N N 3.901  141.295 85.837 3.262  1.128  -0.272 C8  WJ9 5  
WJ9 C11 C6  C 0 1 Y N N N N N 6.594  140.612 86.072 3.166  -1.537 0.336  C11 WJ9 6  
WJ9 N13 N1  N 0 1 N N N N N N 7.974  140.428 86.200 3.133  -2.895 0.632  N13 WJ9 7  
WJ9 C15 C7  C 0 1 N N N N N N 10.060 139.241 85.681 3.151  -4.622 2.367  C15 WJ9 8  
WJ9 C17 C8  C 0 1 N N N N N N 10.105 141.254 87.017 4.074  -5.115 0.213  C17 WJ9 9  
WJ9 C18 C9  C 0 1 N N N N N N 8.625  141.054 87.364 4.184  -3.620 -0.096 C18 WJ9 10 
WJ9 C19 C10 C 0 1 Y N N N N N 3.298  138.914 85.378 1.325  1.626  1.236  C19 WJ9 11 
WJ9 C21 C11 C 0 1 Y N N N N N 1.754  137.902 83.808 -0.935 2.233  1.787  C21 WJ9 12 
WJ9 C23 C12 C 0 1 Y N N N N N 1.981  137.019 86.039 0.882  3.676  2.408  C23 WJ9 13 
WJ9 C24 C13 C 0 1 Y N N N N N 2.930  137.979 86.355 1.781  2.796  1.839  C24 WJ9 14 
WJ9 C27 C14 C 0 1 N N N N N N 1.768  137.660 81.373 -2.851 1.326  0.707  C27 WJ9 15 
WJ9 O28 O1  O 0 1 N N N N N N 2.978  137.795 81.303 -2.139 0.925  -0.194 O28 WJ9 16 
WJ9 C30 C15 C 0 1 N N N N N N -0.344 137.225 80.077 -5.158 1.573  1.659  C30 WJ9 17 
WJ9 C31 C16 C 0 1 N N N N N N -0.665 136.908 78.607 -6.553 1.125  1.175  C31 WJ9 18 
WJ9 C32 C17 C 0 1 N N S N N N 0.713  136.478 78.035 -6.226 -0.030 0.192  C32 WJ9 19 
WJ9 C34 C18 C 0 1 N N N N N N 1.720  137.314 78.878 -4.910 0.472  -0.451 C34 WJ9 20 
WJ9 C35 C19 C 0 1 N N N N N N 0.724  136.840 76.552 -7.327 -0.184 -0.859 C35 WJ9 21 
WJ9 C36 C20 C 0 1 N N N N N N 1.946  136.285 75.824 -7.032 -1.407 -1.731 C36 WJ9 22 
WJ9 O5  O2  O 0 1 N N N N N N 8.029  144.486 86.392 6.940  1.689  -3.709 O5  WJ9 23 
WJ9 N6  N2  N 0 1 N N N N N N 4.580  143.604 86.262 5.123  0.648  -1.712 N6  WJ9 24 
WJ9 C9  C21 C 0 1 Y N N N N N 4.297  139.959 85.667 2.289  0.679  0.624  C9  WJ9 25 
WJ9 C10 C22 C 0 1 Y N N N N N 5.655  139.611 85.786 2.247  -0.683 0.929  C10 WJ9 26 
WJ9 N12 N3  N 0 1 Y N N N N N 6.166  141.858 86.206 4.075  -1.074 -0.510 N12 WJ9 27 
WJ9 C14 C23 C 0 1 N N N N N N 8.542  139.109 85.887 3.252  -3.121 2.080  C14 WJ9 28 
WJ9 O16 O3  O 0 1 N N N N N N 10.691 139.973 86.748 4.160  -5.312 1.626  O16 WJ9 29 
WJ9 C20 C24 C 0 1 Y N N N N N 2.708  138.874 84.107 -0.039 1.344  1.214  C20 WJ9 30 
WJ9 C22 C25 C 0 1 Y N N N N N 1.404  136.976 84.781 -0.472 3.401  2.382  C22 WJ9 31 
WJ9 C25 C26 C 0 1 N N N N N N 3.521  137.963 87.753 3.257  3.101  1.871  C25 WJ9 32 
WJ9 N26 N4  N 0 1 N N N N N N 1.109  137.736 82.570 -2.307 1.955  1.767  N26 WJ9 33 
WJ9 N29 N5  N 0 1 N N N N N N 1.101  137.444 80.212 -4.185 1.141  0.645  N29 WJ9 34 
WJ9 F37 F1  F 0 1 N N N N N N 1.959  136.871 74.551 -8.039 -1.547 -2.692 F37 WJ9 35 
WJ9 F38 F2  F 0 1 N N N N N N 1.851  134.896 75.684 -5.799 -1.239 -2.368 F38 WJ9 36 
WJ9 F39 F3  F 0 1 N N N N N N 3.118  136.592 76.528 -6.991 -2.552 -0.928 F39 WJ9 37 
WJ9 H1  H1  H 0 1 N N N N N N 4.057  145.623 87.902 3.223  2.133  -2.897 H1  WJ9 38 
WJ9 H2  H2  H 0 1 N N N N N N 5.594  146.528 87.690 4.305  3.424  -3.473 H2  WJ9 39 
WJ9 H3  H3  H 0 1 N N N N N N 4.461  146.347 86.308 4.503  1.761  -4.077 H3  WJ9 40 
WJ9 H4  H4  H 0 1 N N N N N N 6.019  144.117 87.701 4.947  2.674  -1.199 H4  WJ9 41 
WJ9 H5  H5  H 0 1 N N N N N N 6.755  145.861 85.498 6.724  3.469  -2.683 H5  WJ9 42 
WJ9 H6  H6  H 0 1 N N N N N N 6.612  144.170 84.907 7.336  2.100  -1.723 H6  WJ9 43 
WJ9 H7  H7  H 0 1 N N N N N N 2.862  141.581 85.760 3.326  2.174  -0.532 H7  WJ9 44 
WJ9 H8  H8  H 0 1 N N N N N N 10.500 138.234 85.633 3.295  -4.799 3.433  H8  WJ9 45 
WJ9 H9  H9  H 0 1 N N N N N N 10.245 139.767 84.733 2.167  -4.984 2.067  H9  WJ9 46 
WJ9 H10 H10 H 0 1 N N N N N N 10.623 141.728 87.864 3.117  -5.492 -0.150 H10 WJ9 47 
WJ9 H11 H11 H 0 1 N N N N N N 10.193 141.896 86.128 4.886  -5.649 -0.281 H11 WJ9 48 
WJ9 H12 H12 H 0 1 N N N N N N 8.156  142.025 87.579 4.062  -3.459 -1.167 H12 WJ9 49 
WJ9 H13 H13 H 0 1 N N N N N N 8.531  140.399 88.243 5.162  -3.254 0.218  H13 WJ9 50 
WJ9 H14 H14 H 0 1 N N N N N N 1.688  136.295 86.784 1.238  4.582  2.875  H14 WJ9 51 
WJ9 H15 H15 H 0 1 N N N N N N -0.885 138.131 80.386 -5.131 2.658  1.760  H15 WJ9 52 
WJ9 H16 H16 H 0 1 N N N N N N -0.650 136.381 80.712 -4.928 1.106  2.617  H16 WJ9 53 
WJ9 H17 H17 H 0 1 N N N N N N -1.050 137.797 78.086 -7.153 0.763  2.010  H17 WJ9 54 
WJ9 H18 H18 H 0 1 N N N N N N -1.398 136.091 78.529 -7.063 1.940  0.661  H18 WJ9 55 
WJ9 H19 H19 H 0 1 N N N N N N 0.880  135.401 78.183 -6.067 -0.966 0.728  H19 WJ9 56 
WJ9 H20 H20 H 0 1 N N N N N N 2.686  136.793 78.951 -4.329 -0.368 -0.833 H20 WJ9 57 
WJ9 H21 H21 H 0 1 N N N N N N 1.871  138.305 78.425 -5.125 1.181  -1.251 H21 WJ9 58 
WJ9 H22 H22 H 0 1 N N N N N N 0.724  137.936 76.456 -8.288 -0.315 -0.363 H22 WJ9 59 
WJ9 H23 H23 H 0 1 N N N N N N -0.183 136.431 76.082 -7.359 0.708  -1.484 H23 WJ9 60 
WJ9 H24 H24 H 0 1 N N N N N N 8.723  144.647 85.763 7.832  1.851  -4.047 H24 WJ9 61 
WJ9 H25 H25 H 0 1 N N N N N N 4.316  143.940 85.358 5.746  0.013  -2.098 H25 WJ9 62 
WJ9 H26 H26 H 0 1 N N N N N N 5.970  138.586 85.659 1.508  -1.067 1.617  H26 WJ9 63 
WJ9 H27 H27 H 0 1 N N N N N N 8.080  138.719 84.968 4.215  -2.748 2.429  H27 WJ9 64 
WJ9 H28 H28 H 0 1 N N N N N N 8.344  138.417 86.719 2.448  -2.597 2.598  H28 WJ9 65 
WJ9 H29 H29 H 0 1 N N N N N N 2.993  139.598 83.358 -0.397 0.437  0.751  H29 WJ9 66 
WJ9 H30 H30 H 0 1 N N N N N N 0.674  136.213 84.554 -1.171 4.092  2.828  H30 WJ9 67 
WJ9 H31 H31 H 0 1 N N N N N N 2.912  138.595 88.416 3.530  3.669  0.982  H31 WJ9 68 
WJ9 H32 H32 H 0 1 N N N N N N 3.529  136.932 88.136 3.488  3.686  2.761  H32 WJ9 69 
WJ9 H33 H33 H 0 1 N N N N N N 4.550  138.350 87.720 3.820  2.168  1.893  H33 WJ9 70 
WJ9 H34 H34 H 0 1 N N N N N N 0.111  137.670 82.564 -2.865 2.215  2.516  H34 WJ9 71 
# 
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 
WJ9 F37 C36 SING N N 1  
WJ9 F38 C36 SING N N 2  
WJ9 C36 F39 SING N N 3  
WJ9 C36 C35 SING N N 4  
WJ9 C35 C32 SING N N 5  
WJ9 C32 C31 SING N N 6  
WJ9 C32 C34 SING N N 7  
WJ9 C31 C30 SING N N 8  
WJ9 C34 N29 SING N N 9  
WJ9 C30 N29 SING N N 10 
WJ9 N29 C27 SING N N 11 
WJ9 O28 C27 DOUB N N 12 
WJ9 C27 N26 SING N N 13 
WJ9 N26 C21 SING N N 14 
WJ9 C21 C20 DOUB Y N 15 
WJ9 C21 C22 SING Y N 16 
WJ9 C20 C19 SING Y N 17 
WJ9 C22 C23 DOUB Y N 18 
WJ9 C19 C9  SING N N 19 
WJ9 C19 C24 DOUB Y N 20 
WJ9 C9  C10 DOUB Y N 21 
WJ9 C9  C8  SING Y N 22 
WJ9 C15 C14 SING N N 23 
WJ9 C15 O16 SING N N 24 
WJ9 C10 C11 SING Y N 25 
WJ9 C4  O5  SING N N 26 
WJ9 C4  C2  SING N N 27 
WJ9 C8  C7  DOUB Y N 28 
WJ9 C14 N13 SING N N 29 
WJ9 C23 C24 SING Y N 30 
WJ9 C11 N13 SING N N 31 
WJ9 C11 N12 DOUB Y N 32 
WJ9 C7  N12 SING Y N 33 
WJ9 C7  N6  SING N N 34 
WJ9 N13 C18 SING N N 35 
WJ9 N6  C2  SING N N 36 
WJ9 C24 C25 SING N N 37 
WJ9 O16 C17 SING N N 38 
WJ9 C2  C1  SING N N 39 
WJ9 C17 C18 SING N N 40 
WJ9 C1  H1  SING N N 41 
WJ9 C1  H2  SING N N 42 
WJ9 C1  H3  SING N N 43 
WJ9 C2  H4  SING N N 44 
WJ9 C4  H5  SING N N 45 
WJ9 C4  H6  SING N N 46 
WJ9 C8  H7  SING N N 47 
WJ9 C15 H8  SING N N 48 
WJ9 C15 H9  SING N N 49 
WJ9 C17 H10 SING N N 50 
WJ9 C17 H11 SING N N 51 
WJ9 C18 H12 SING N N 52 
WJ9 C18 H13 SING N N 53 
WJ9 C23 H14 SING N N 54 
WJ9 C30 H15 SING N N 55 
WJ9 C30 H16 SING N N 56 
WJ9 C31 H17 SING N N 57 
WJ9 C31 H18 SING N N 58 
WJ9 C32 H19 SING N N 59 
WJ9 C34 H20 SING N N 60 
WJ9 C34 H21 SING N N 61 
WJ9 C35 H22 SING N N 62 
WJ9 C35 H23 SING N N 63 
WJ9 O5  H24 SING N N 64 
WJ9 N6  H25 SING N N 65 
WJ9 C10 H26 SING N N 66 
WJ9 C14 H27 SING N N 67 
WJ9 C14 H28 SING N N 68 
WJ9 C20 H29 SING N N 69 
WJ9 C22 H30 SING N N 70 
WJ9 C25 H31 SING N N 71 
WJ9 C25 H32 SING N N 72 
WJ9 C25 H33 SING N N 73 
WJ9 N26 H34 SING N N 74 
# 
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 
WJ9 InChI            InChI                1.06  "InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1" 
WJ9 InChIKey         InChI                1.06  GZMYLSJUNSCMTD-MOPGFXCFSA-N                                                                                                                                                                                          
WJ9 SMILES_CANONICAL CACTVS               3.385 "C[C@H](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[C@H](C4)CC(F)(F)F)ccc3C"                                                                                                                                             
WJ9 SMILES           CACTVS               3.385 "C[CH](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(F)(F)F)ccc3C"                                                                                                                                               
WJ9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)N[C@H](C)CO)NC(=O)N4CC[C@H](C4)CC(F)(F)F"                                                                                                                                             
WJ9 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1c2cc(nc(c2)N3CCOCC3)NC(C)CO)NC(=O)N4CCC(C4)CC(F)(F)F"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           WJ9 
_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        "(3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-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 
WJ9 "Create component" 2023-10-05 PDBE 
WJ9 "Initial release"  2024-01-24 RCSB 
# 
