data_XUF
# 
_chem_comp.id                                    XUF 
_chem_comp.name                                  "~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 Br N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-13 
_chem_comp.pdbx_modified_date                    2024-03-08 
_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                        424.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XUF 
_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        8R41 
_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.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 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
XUF C10  C1  C  0 1 N N N -54.249 6.802  8.650  3.844  -0.230 -0.337 C10  XUF 1  N N N 
XUF C15  C2  C  0 1 Y N N -58.794 5.117  8.814  4.306  4.017  1.083  C15  XUF 2  N N N 
XUF C17  C3  C  0 1 N N N -50.549 6.517  5.572  0.100  -1.367 -0.662 C17  XUF 3  N N N 
XUF C20  C4  C  0 1 Y N N -50.408 5.043  2.809  -3.074 -1.729 0.139  C20  XUF 4  N N N 
XUF C21  C5  C  0 1 Y N N -49.736 4.498  1.719  -4.352 -1.223 -0.011 C21  XUF 5  N N N 
XUF C22  C6  C  0 1 Y N N -49.044 5.328  0.861  -4.592 0.122  0.202  C22  XUF 6  N N N 
XUF C24  C7  C  0 1 Y N N -49.689 7.242  2.175  -2.276 0.456  0.710  C24  XUF 7  N N N 
XUF C01  C8  C  0 1 N N N -47.464 9.340  5.508  4.317  -3.340 2.148  C01  XUF 8  N N N 
XUF C03  C9  C  0 1 N N N -49.382 8.881  6.801  2.770  -3.781 0.371  C03  XUF 9  N N N 
XUF C04  C10 C  0 1 N N N -50.894 8.612  6.638  1.419  -3.343 -0.199 C04  XUF 10 N N N 
XUF C06  C11 C  0 1 N N N -52.641 6.892  6.681  2.279  -1.635 -1.683 C06  XUF 11 N N N 
XUF C07  C12 C  0 1 N N N -52.864 5.411  6.609  1.784  -0.358 -2.369 C07  XUF 12 N N N 
XUF C08  C13 C  0 1 N N N -54.126 4.848  7.254  1.945  0.824  -1.412 C08  XUF 13 N N N 
XUF C11  C14 C  0 1 N N N -53.325 7.633  7.793  3.739  -1.445 -1.262 C11  XUF 14 N N N 
XUF C12  C15 C  0 1 Y N N -56.333 5.428  8.191  3.561  2.105  -0.277 C12  XUF 15 N N N 
XUF C14  C16 C  0 1 Y N N -58.012 3.972  8.754  3.005  3.983  0.791  C14  XUF 16 N N N 
XUF C18  C17 C  0 1 N N N -51.127 7.050  4.256  -0.645 -1.442 0.672  C18  XUF 17 N N N 
XUF C19  C18 C  0 1 Y N N -50.382 6.421  3.027  -2.037 -0.890 0.502  C19  XUF 18 N N N 
XUF C23  C19 C  0 1 Y N N -49.021 6.697  1.090  -3.554 0.961  0.565  C23  XUF 19 N N N 
XUF N05  N1  N  0 1 N N N -51.163 7.148  6.727  1.457  -1.905 -0.496 N05  XUF 20 N N N 
XUF N09  N2  N  0 1 N N N -54.997 5.854  7.818  3.359  0.965  -1.039 N09  XUF 21 N N N 
XUF N13  N3  N  0 1 Y N N -56.710 4.160  8.420  2.634  2.947  0.060  N13  XUF 22 N N N 
XUF O02  O1  O  0 1 N N N -48.845 9.245  5.526  3.070  -3.008 1.535  O02  XUF 23 N N N 
XUF S16  S1  S  0 1 Y N N -57.728 6.428  8.409  5.070  2.611  0.347  S16  XUF 24 N N N 
XUF BR25 BR1 BR 0 0 N N N -48.101 4.641  -0.648 -6.340 0.814  -0.005 BR25 XUF 25 N N N 
XUF H1   H1  H  0 1 N N N -53.655 6.246  9.390  3.239  -0.399 0.554  H1   XUF 26 N N N 
XUF H2   H2  H  0 1 N N N -54.956 7.465  9.170  4.884  -0.084 -0.046 H2   XUF 27 N N N 
XUF H3   H3  H  0 1 N N N -59.844 5.180  9.060  4.805  4.778  1.666  H3   XUF 28 N N N 
XUF H4   H4  H  0 1 N N N -50.724 5.432  5.624  -0.434 -1.952 -1.411 H4   XUF 29 N N N 
XUF H5   H5  H  0 1 N N N -49.467 6.715  5.592  0.159  -0.328 -0.987 H5   XUF 30 N N N 
XUF H6   H6  H  0 1 N N N -50.950 4.399  3.486  -2.887 -2.780 -0.023 H6   XUF 31 N N N 
XUF H7   H7  H  0 1 N N N -49.756 3.432  1.546  -5.162 -1.879 -0.295 H7   XUF 32 N N N 
XUF H8   H8  H  0 1 N N N -49.664 8.308  2.349  -1.465 1.111  0.994  H8   XUF 33 N N N 
XUF H9   H9  H  0 1 N N N -47.128 9.622  4.499  4.471  -2.709 3.023  H9   XUF 34 N N N 
XUF H10  H10 H  0 1 N N N -47.140 10.105 6.229  4.306  -4.387 2.451  H10  XUF 35 N N N 
XUF H11  H11 H  0 1 N N N -47.026 8.369  5.782  5.127  -3.177 1.436  H11  XUF 36 N N N 
XUF H12  H12 H  0 1 N N N -48.881 7.973  7.169  2.727  -4.837 0.638  H12  XUF 37 N N N 
XUF H13  H13 H  0 1 N N N -49.226 9.701  7.517  3.547  -3.627 -0.378 H13  XUF 38 N N N 
XUF H14  H14 H  0 1 N N N -51.227 8.985  5.658  1.213  -3.899 -1.113 H14  XUF 39 N N N 
XUF H15  H15 H  0 1 N N N -51.445 9.133  7.435  0.635  -3.543 0.532  H15  XUF 40 N N N 
XUF H16  H16 H  0 1 N N N -53.011 7.318  5.737  2.206  -2.473 -2.376 H16  XUF 41 N N N 
XUF H17  H17 H  0 1 N N N -52.889 5.135  5.545  2.369  -0.179 -3.271 H17  XUF 42 N N N 
XUF H18  H18 H  0 1 N N N -52.004 4.926  7.094  0.733  -0.472 -2.633 H18  XUF 43 N N N 
XUF H19  H19 H  0 1 N N N -54.688 4.294  6.488  1.607  1.737  -1.902 H19  XUF 44 N N N 
XUF H20  H20 H  0 1 N N N -53.826 4.160  8.058  1.349  0.651  -0.516 H20  XUF 45 N N N 
XUF H21  H21 H  0 1 N N N -52.549 8.059  8.445  4.355  -1.283 -2.146 H21  XUF 46 N N N 
XUF H22  H22 H  0 1 N N N -53.916 8.446  7.346  4.084  -2.335 -0.735 H22  XUF 47 N N N 
XUF H23  H23 H  0 1 N N N -58.415 2.991  8.960  2.312  4.741  1.124  H23  XUF 48 N N N 
XUF H24  H24 H  0 1 N N N -51.011 8.143  4.227  -0.704 -2.481 0.997  H24  XUF 49 N N N 
XUF H25  H25 H  0 1 N N N -52.195 6.793  4.201  -0.111 -0.858 1.421  H25  XUF 50 N N N 
XUF H26  H26 H  0 1 N N N -48.478 7.343  0.417  -3.742 2.012  0.731  H26  XUF 51 N N N 
# 
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 
XUF BR25 C22 SING N N 1  
XUF C22  C23 DOUB Y N 2  
XUF C22  C21 SING Y N 3  
XUF C23  C24 SING Y N 4  
XUF C21  C20 DOUB Y N 5  
XUF C24  C19 DOUB Y N 6  
XUF C20  C19 SING Y N 7  
XUF C19  C18 SING N N 8  
XUF C18  C17 SING N N 9  
XUF C01  O02 SING N N 10 
XUF O02  C03 SING N N 11 
XUF C17  N05 SING N N 12 
XUF C07  C06 SING N N 13 
XUF C07  C08 SING N N 14 
XUF C04  N05 SING N N 15 
XUF C04  C03 SING N N 16 
XUF C06  N05 SING N N 17 
XUF C06  C11 SING N N 18 
XUF C08  N09 SING N N 19 
XUF C11  C10 SING N N 20 
XUF N09  C12 SING N N 21 
XUF N09  C10 SING N N 22 
XUF C12  S16 SING Y N 23 
XUF C12  N13 DOUB Y N 24 
XUF S16  C15 SING Y N 25 
XUF N13  C14 SING Y N 26 
XUF C14  C15 DOUB Y N 27 
XUF C10  H1  SING N N 28 
XUF C10  H2  SING N N 29 
XUF C15  H3  SING N N 30 
XUF C17  H4  SING N N 31 
XUF C17  H5  SING N N 32 
XUF C20  H6  SING N N 33 
XUF C21  H7  SING N N 34 
XUF C24  H8  SING N N 35 
XUF C01  H9  SING N N 36 
XUF C01  H10 SING N N 37 
XUF C01  H11 SING N N 38 
XUF C03  H12 SING N N 39 
XUF C03  H13 SING N N 40 
XUF C04  H14 SING N N 41 
XUF C04  H15 SING N N 42 
XUF C06  H16 SING N N 43 
XUF C07  H17 SING N N 44 
XUF C07  H18 SING N N 45 
XUF C08  H19 SING N N 46 
XUF C08  H20 SING N N 47 
XUF C11  H21 SING N N 48 
XUF C11  H22 SING N N 49 
XUF C14  H23 SING N N 50 
XUF C18  H24 SING N N 51 
XUF C18  H25 SING N N 52 
XUF C23  H26 SING N N 53 
# 
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 
XUF InChI            InChI                1.06  "InChI=1S/C19H26BrN3OS/c1-24-14-13-22(10-6-16-2-4-17(20)5-3-16)18-7-11-23(12-8-18)19-21-9-15-25-19/h2-5,9,15,18H,6-8,10-14H2,1H3" 
XUF InChIKey         InChI                1.06  ZIMCMBNSEPJKGB-UHFFFAOYSA-N                                                                                                       
XUF SMILES_CANONICAL CACTVS               3.385 "COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3"                                                                                          
XUF SMILES           CACTVS               3.385 "COCCN(CCc1ccc(Br)cc1)C2CCN(CC2)c3sccn3"                                                                                          
XUF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COCCN(CCc1ccc(cc1)Br)C2CCN(CC2)c3nccs3"                                                                                          
XUF SMILES           "OpenEye OEToolkits" 2.0.7 "COCCN(CCc1ccc(cc1)Br)C2CCN(CC2)c3nccs3"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           XUF 
_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        "~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methoxyethyl)-1-(1,3-thiazol-2-yl)piperidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XUF "Create component" 2023-11-13 PDBE 
XUF "Initial release"  2024-03-13 RCSB 
# 
