data_XEX
# 
_chem_comp.id                                    XEX 
_chem_comp.name                                  "(3R)-3-(3-bromophenyl)-3-(2-{2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy}acetamido)-N-methylpropanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H26 Br F2 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-06 
_chem_comp.pdbx_modified_date                    2024-12-13 
_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                        526.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XEX 
_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        7G31 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
XEX CBF  C1  C  0 1 N N N N N N -11.994 2.522  43.750 4.055  2.082  1.445  CBF  XEX 1  
XEX CAB  C2  C  0 1 N N N N N N -10.522 2.258  43.359 5.187  1.911  2.475  CAB  XEX 2  
XEX FAA  F1  F  0 1 N N N N N N -9.803  1.458  44.250 6.048  3.010  2.553  FAA  XEX 3  
XEX FAC  F2  F  0 1 N N N N N N -10.256 1.799  42.089 4.745  1.475  3.729  FAC  XEX 4  
XEX CBG  C3  C  0 1 N N N N N N -10.330 3.759  43.463 5.706  0.779  1.570  CBG  XEX 5  
XEX NBE  N1  N  0 1 N N N N N N -11.796 3.878  43.212 4.315  0.674  1.069  NBE  XEX 6  
XEX CAX  C4  C  0 1 N N N N N N -12.513 4.936  43.963 4.291  0.507  -0.390 CAX  XEX 7  
XEX CAW  C5  C  0 1 Y N N N N N -12.005 6.233  43.613 4.313  -0.962 -0.727 CAW  XEX 8  
XEX CAV  C6  C  0 1 Y N N N N N -11.508 6.379  42.311 5.497  -1.566 -1.107 CAV  XEX 9  
XEX CAU  C7  C  0 1 Y N N N N N -10.963 7.637  41.912 5.521  -2.913 -1.417 CAU  XEX 10 
XEX CAT  C8  C  0 1 Y N N N N N -10.941 8.738  42.785 4.361  -3.662 -1.349 CAT  XEX 11 
XEX CAS  C9  C  0 1 Y N N N N N -11.482 8.569  44.061 3.171  -3.062 -0.969 CAS  XEX 12 
XEX OAZ  O1  O  0 1 N N N N N N -11.523 9.524  45.024 2.029  -3.797 -0.902 OAZ  XEX 13 
XEX CBA  C10 C  0 1 N N N N N N -10.803 10.772 44.741 2.128  -5.183 -1.236 CBA  XEX 14 
XEX CAR  C11 C  0 1 Y N N N N N -11.984 7.322  44.456 3.148  -1.708 -0.651 CAR  XEX 15 
XEX OAY  O2  O  0 1 N N N N N N -12.483 7.278  45.710 1.984  -1.116 -0.273 OAY  XEX 16 
XEX CBB  C12 C  0 1 N N N N N N -13.930 7.050  45.949 1.173  -0.558 -1.309 CBB  XEX 17 
XEX CBC  C13 C  0 1 N N N N N N -14.483 8.093  46.953 -0.067 0.049  -0.705 CBC  XEX 18 
XEX OBD  O3  O  0 1 N N N N N N -15.651 8.046  47.325 -0.239 0.008  0.495  OBD  XEX 19 
XEX NAD  N2  N  0 1 N N N N N N -13.627 9.070  47.313 -0.984 0.637  -1.497 NAD  XEX 20 
XEX CAE  C14 C  0 1 N N S N N N -14.045 10.126 48.268 -2.190 1.228  -0.910 CAE  XEX 21 
XEX CAM  C15 C  0 1 N N N N N N -12.766 10.686 48.877 -2.726 2.321  -1.836 CAM  XEX 22 
XEX CAN  C16 C  0 1 N N N N N N -12.938 11.701 50.020 -1.727 3.447  -1.914 CAN  XEX 23 
XEX OAP  O4  O  0 1 N N N N N N -12.104 12.587 50.160 -0.689 3.382  -1.291 OAP  XEX 24 
XEX NAO  N3  N  0 1 N N N N N N -13.970 11.547 50.856 -1.988 4.527  -2.678 NAO  XEX 25 
XEX CAQ  C17 C  0 1 N N N N N N -14.041 12.477 52.005 -1.018 5.622  -2.753 CAQ  XEX 26 
XEX CAF  C18 C  0 1 Y N N N N N -14.743 11.171 47.571 -3.238 0.160  -0.734 CAF  XEX 27 
XEX CAG  C19 C  0 1 Y N N N N N -14.163 11.861 46.524 -4.023 0.142  0.403  CAG  XEX 28 
XEX CAH  C20 C  0 1 Y N N N N N -14.839 12.907 45.852 -4.985 -0.839 0.564  CAH  XEX 29 
XEX BRAL BR1 BR 0 0 N N N N N N -13.978 13.889 44.302 -6.060 -0.863 2.120  BRAL XEX 30 
XEX CAI  C21 C  0 1 Y N N N N N -16.120 13.241 46.281 -5.161 -1.801 -0.413 CAI  XEX 31 
XEX CAJ  C22 C  0 1 Y N N N N N -16.737 12.573 47.345 -4.376 -1.783 -1.550 CAJ  XEX 32 
XEX CAK  C23 C  0 1 Y N N N N N -16.033 11.518 47.998 -3.418 -0.799 -1.714 CAK  XEX 33 
XEX HBG  H1  H  0 1 N N N N N N -12.733 1.913  43.209 3.075  2.242  1.893  HBG  XEX 34 
XEX HBF  H2  H  0 1 N N N N N N -12.201 2.478  44.829 4.285  2.797  0.656  HBF  XEX 35 
XEX HBH  H3  H  0 1 N N N N N N -10.000 4.115  44.450 6.419  1.112  0.816  HBH  XEX 36 
XEX HBI  H4  H  0 1 N N N N N N -9.691  4.198  42.683 6.046  -0.100 2.118  HBI  XEX 37 
XEX HAY  H6  H  0 1 N N N N N N -13.585 4.889  43.720 3.385  0.958  -0.793 HAY  XEX 38 
XEX HAX  H7  H  0 1 N N N N N N -12.374 4.772  45.042 5.164  0.993  -0.826 HAX  XEX 39 
XEX HAV  H8  H  0 1 N N N N N N -11.537 5.551  41.618 6.406  -0.985 -1.161 HAV  XEX 40 
XEX HAU  H9  H  0 1 N N N N N N -10.558 7.745  40.916 6.448  -3.382 -1.713 HAU  XEX 41 
XEX HAT  H10 H  0 1 N N N N N N -10.519 9.684  42.479 4.382  -4.714 -1.592 HAT  XEX 42 
XEX HBA  H11 H  0 1 N N N N N N -10.912 11.460 45.592 1.148  -5.651 -1.142 HBA  XEX 43 
XEX HBB  H12 H  0 1 N N N N N N -9.737  10.552 44.581 2.482  -5.285 -2.262 HBB  XEX 44 
XEX HBC  H13 H  0 1 N N N N N N -11.221 11.239 43.837 2.831  -5.671 -0.560 HBC  XEX 45 
XEX HBE  H14 H  0 1 N N N N N N -14.473 7.140  44.997 1.735  0.213  -1.836 HBE  XEX 46 
XEX HBD  H15 H  0 1 N N N N N N -14.075 6.040  46.359 0.888  -1.343 -2.010 HBD  XEX 47 
XEX HAD  H16 H  0 1 N N N N N N -12.702 9.083  46.933 -0.847 0.670  -2.457 HAD  XEX 48 
XEX HAE  H17 H  0 1 N N N N N N -14.674 9.694  49.060 -1.946 1.661  0.060  HAE  XEX 49 
XEX HAM  H18 H  0 1 N N N N N N -12.183 9.839  49.267 -2.885 1.908  -2.832 HAM  XEX 50 
XEX HAN  H19 H  0 1 N N N N N N -12.201 11.181 48.073 -3.670 2.699  -1.444 HAN  XEX 51 
XEX HAO  H20 H  0 1 N N N N N N -14.660 10.838 50.712 -2.818 4.579  -3.177 HAO  XEX 52 
XEX HAR  H21 H  0 1 N N N N N N -14.930 12.246 52.610 -1.399 6.401  -3.414 HAR  XEX 53 
XEX HAQ  H22 H  0 1 N N N N N N -13.138 12.366 52.623 -0.858 6.036  -1.758 HAQ  XEX 54 
XEX HAS  H23 H  0 1 N N N N N N -14.108 13.511 51.636 -0.073 5.244  -3.146 HAS  XEX 55 
XEX HAG  H24 H  0 1 N N N N N N -13.165 11.594 46.209 -3.884 0.894  1.166  HAG  XEX 56 
XEX HAI  H25 H  0 1 N N N N N N -16.652 14.036 45.780 -5.912 -2.567 -0.287 HAI  XEX 57 
XEX HAJ  H26 H  0 1 N N N N N N -17.730 12.852 47.666 -4.513 -2.534 -2.314 HAJ  XEX 58 
XEX HAK  H27 H  0 1 N N N N N N -16.492 10.988 48.819 -2.808 -0.783 -2.605 HAK  XEX 59 
# 
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 
XEX CAB CBF  SING N N 1  
XEX NBE CBF  SING N N 2  
XEX CAB FAA  SING N N 3  
XEX CAB FAC  SING N N 4  
XEX CAB CBG  SING N N 5  
XEX NBE CBG  SING N N 6  
XEX NBE CAX  SING N N 7  
XEX CAW CAX  SING N N 8  
XEX CAW CAV  DOUB Y N 9  
XEX CAW CAR  SING Y N 10 
XEX CAV CAU  SING Y N 11 
XEX CAU CAT  DOUB Y N 12 
XEX CAS CAT  SING Y N 13 
XEX CAS OAZ  SING N N 14 
XEX CAS CAR  DOUB Y N 15 
XEX OAZ CBA  SING N N 16 
XEX CAR OAY  SING N N 17 
XEX CBB OAY  SING N N 18 
XEX CBC CBB  SING N N 19 
XEX CBC OBD  DOUB N N 20 
XEX CBC NAD  SING N N 21 
XEX CAE NAD  SING N N 22 
XEX CAE CAM  SING N N 23 
XEX CAF CAE  SING N N 24 
XEX CAN CAM  SING N N 25 
XEX CAN OAP  DOUB N N 26 
XEX CAN NAO  SING N N 27 
XEX NAO CAQ  SING N N 28 
XEX CAF CAG  DOUB Y N 29 
XEX CAF CAK  SING Y N 30 
XEX CAH CAG  SING Y N 31 
XEX CAH BRAL SING N N 32 
XEX CAH CAI  DOUB Y N 33 
XEX CAI CAJ  SING Y N 34 
XEX CAJ CAK  DOUB Y N 35 
XEX CBF HBG  SING N N 36 
XEX CBF HBF  SING N N 37 
XEX CBG HBH  SING N N 38 
XEX CBG HBI  SING N N 39 
XEX CAX HAY  SING N N 40 
XEX CAX HAX  SING N N 41 
XEX CAV HAV  SING N N 42 
XEX CAU HAU  SING N N 43 
XEX CAT HAT  SING N N 44 
XEX CBA HBA  SING N N 45 
XEX CBA HBB  SING N N 46 
XEX CBA HBC  SING N N 47 
XEX CBB HBE  SING N N 48 
XEX CBB HBD  SING N N 49 
XEX NAD HAD  SING N N 50 
XEX CAE HAE  SING N N 51 
XEX CAM HAM  SING N N 52 
XEX CAM HAN  SING N N 53 
XEX NAO HAO  SING N N 54 
XEX CAQ HAR  SING N N 55 
XEX CAQ HAQ  SING N N 56 
XEX CAQ HAS  SING N N 57 
XEX CAG HAG  SING N N 58 
XEX CAI HAI  SING N N 59 
XEX CAJ HAJ  SING N N 60 
XEX CAK HAK  SING N N 61 
# 
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 
XEX SMILES           ACDLabs              12.01 "Brc1cccc(c1)C(CC(=O)NC)NC(=O)COc1c(cccc1CN1CC(F)(F)C1)OC"                                                                                                              
XEX InChI            InChI                1.06  "InChI=1S/C23H26BrF2N3O4/c1-27-20(30)10-18(15-5-3-7-17(24)9-15)28-21(31)12-33-22-16(6-4-8-19(22)32-2)11-29-13-23(25,26)14-29/h3-9,18H,10-14H2,1-2H3,(H,27,30)(H,28,31)" 
XEX InChIKey         InChI                1.06  ZCNFIGVPVKJBLS-UHFFFAOYSA-N                                                                                                                                             
XEX SMILES_CANONICAL CACTVS               3.385 "CNC(=O)C[C@H](NC(=O)COc1c(CN2CC(F)(F)C2)cccc1OC)c3cccc(Br)c3"                                                                                                          
XEX SMILES           CACTVS               3.385 "CNC(=O)C[CH](NC(=O)COc1c(CN2CC(F)(F)C2)cccc1OC)c3cccc(Br)c3"                                                                                                           
XEX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)C[C@@H](c1cccc(c1)Br)NC(=O)COc2c(cccc2OC)CN3CC(C3)(F)F"                                                                                                         
XEX SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)CC(c1cccc(c1)Br)NC(=O)COc2c(cccc2OC)CN3CC(C3)(F)F"                                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
XEX "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-(3-bromophenyl)-3-(2-{2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy}acetamido)-N-methylpropanamide"                   
XEX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-[2-[2-[[3,3-bis(fluoranyl)azetidin-1-yl]methyl]-6-methoxy-phenoxy]ethanoylamino]-3-(3-bromophenyl)-~{N}-methyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XEX "Create component" 2023-06-06 RCSB 
XEX "Initial release"  2024-12-18 RCSB 
# 
