data_A1EMU
# 
_chem_comp.id                                    A1EMU 
_chem_comp.name                                  "3-(4-bromophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 Br N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-07 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        484.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EMU 
_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        9M3M 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1EMU N3  N1  N  0 1 Y N N N N N 17.058 9.547  14.830 1.635   1.531  -0.011 N3  A1EMU 1  
A1EMU C7  C1  C  0 1 Y N N N N N 20.650 18.825 13.645 -7.244  -1.975 -1.092 C7  A1EMU 2  
A1EMU C8  C2  C  0 1 N N N N N N 18.760 15.180 14.514 -3.987  -1.791 1.232  C8  A1EMU 3  
A1EMU C10 C3  C  0 1 N N N N N N 16.325 15.100 15.802 -2.855  0.750  1.915  C10 A1EMU 4  
A1EMU C20 C4  C  0 1 Y N N N N N 19.001 5.645  17.590 6.347   -0.626 -0.313 C20 A1EMU 5  
A1EMU C21 C5  C  0 1 Y N N N N N 19.152 6.978  17.702 6.449   0.678  -0.768 C21 A1EMU 6  
A1EMU C22 C6  C  0 1 Y N N N N N 18.642 7.790  16.700 5.351   1.512  -0.732 C22 A1EMU 7  
A1EMU N   N2  N  0 1 N N N N N N 18.034 16.383 14.561 -4.814  -0.577 1.288  N   A1EMU 8  
A1EMU CA  C7  C  0 1 Y N N N N N 18.725 17.741 14.542 -5.936  -0.697 0.460  CA  A1EMU 9  
A1EMU C   C8  C  0 1 Y N N N N N 17.991 18.783 14.323 -6.848  0.346  0.371  C   A1EMU 10 
A1EMU CB  C9  C  0 1 Y N N N N N 19.820 17.767 13.905 -6.137  -1.858 -0.274 CB  A1EMU 11 
A1EMU CD1 C10 C  0 1 Y N N N N N 17.329 8.180  14.472 2.954   1.926  -0.195 CD1 A1EMU 12 
A1EMU CD2 C11 C  0 1 Y N N N N N 17.085 10.570 15.885 0.896   0.392  0.184  CD2 A1EMU 13 
A1EMU CE1 C12 C  0 1 Y N N N N N 17.933 7.273  15.581 4.135   1.038  -0.236 CE1 A1EMU 14 
A1EMU CE2 C13 C  0 1 Y N N N N N 16.543 11.736 15.262 -0.416  0.501  0.317  CE2 A1EMU 15 
A1EMU OH  O1  O  0 1 N N N N N N 20.720 21.386 13.337 -9.245  -1.049 -1.984 OH  A1EMU 16 
A1EMU C1  C14 C  0 1 N N N N N N 21.714 21.739 14.159 -10.142 0.063  -2.026 C1  A1EMU 17 
A1EMU C11 C15 C  0 1 N N N N N N 16.769 16.341 15.017 -4.025  0.612  0.938  C11 A1EMU 18 
A1EMU C12 C16 C  0 1 N N N N N N 16.418 13.051 16.003 -1.405  -0.615 0.537  C12 A1EMU 19 
A1EMU C16 C17 C  0 1 Y N N N N N 16.522 9.894  13.389 0.924   2.694  -0.057 C16 A1EMU 20 
A1EMU C18 C18 C  0 1 Y N N N N N 17.795 5.867  15.557 4.038   -0.277 0.221  C18 A1EMU 21 
A1EMU C19 C19 C  0 1 Y N N N N N 18.346 5.075  16.563 5.142   -1.103 0.175  C19 A1EMU 22 
A1EMU C2  C20 C  0 1 Y N N N N N 20.075 20.134 13.665 -8.155  -0.933 -1.179 C2  A1EMU 23 
A1EMU C3  C21 C  0 1 Y N N N N N 18.623 20.079 14.081 -7.955  0.228  -0.447 C3  A1EMU 24 
A1EMU C9  C22 C  0 1 N N N N N N 18.203 13.971 15.318 -2.817  -1.652 2.209  C9  A1EMU 25 
A1EMU N2  N3  N  0 1 N N N N N N 16.841 13.964 15.283 -2.028  -0.463 1.859  N2  A1EMU 26 
A1EMU N4  N4  N  0 1 Y N N N N N 17.156 7.884  13.437 2.960   3.232  -0.326 N4  A1EMU 27 
A1EMU N5  N5  N  0 1 Y N N N N N 16.655 8.731  12.735 1.759   3.686  -0.252 N5  A1EMU 28 
A1EMU S1  S1  S  0 1 Y N N N N N 16.129 11.514 13.491 -0.767  2.233  0.181  S1  A1EMU 29 
A1EMU BR1 BR1 BR 0 0 N N N N N N 19.731 4.481  18.922 7.858   -1.762 -0.366 BR1 A1EMU 30 
A1EMU H7  H1  H  0 1 N N N N N N 21.698 18.676 13.433 -7.399  -2.877 -1.666 H7  A1EMU 31 
A1EMU H9  H2  H  0 1 N N N N N N 18.821 14.874 13.459 -4.590  -2.656 1.508  H9  A1EMU 32 
A1EMU H8  H3  H  0 1 N N N N N N 19.771 15.390 14.894 -3.602  -1.922 0.221  H8  A1EMU 33 
A1EMU H12 H4  H  0 1 N N N N N N 16.661 15.200 16.845 -2.252  1.615  1.640  H12 A1EMU 34 
A1EMU H13 H5  H  0 1 N N N N N N 15.227 15.036 15.775 -3.240  0.882  2.927  H13 A1EMU 35 
A1EMU H21 H6  H  0 1 N N N N N N 19.659 7.406  18.554 7.390   1.043  -1.151 H21 A1EMU 36 
A1EMU H22 H7  H  0 1 N N N N N N 18.789 8.857  16.772 5.431   2.529  -1.087 H22 A1EMU 37 
A1EMU H5  H8  H  0 1 N N N N N N 16.915 18.696 14.319 -6.693  1.250  0.942  H5  A1EMU 38 
A1EMU H6  H9  H  0 1 N N N N N N 20.146 16.816 13.509 -5.428  -2.670 -0.205 H6  A1EMU 39 
A1EMU H18 H10 H  0 1 N N N N N N 17.435 10.464 16.901 1.375   -0.575 0.228  H18 A1EMU 40 
A1EMU H2  H11 H  0 1 N N N N N N 22.139 22.699 13.830 -10.965 -0.160 -2.704 H2  A1EMU 41 
A1EMU H3  H12 H  0 1 N N N N N N 21.324 21.843 15.182 -10.534 0.252  -1.027 H3  A1EMU 42 
A1EMU H1  H13 H  0 1 N N N N N N 22.496 20.966 14.141 -9.609  0.946  -2.380 H1  A1EMU 43 
A1EMU H15 H14 H  0 1 N N N N N N 16.630 17.211 15.676 -4.657  1.498  0.999  H15 A1EMU 44 
A1EMU H14 H15 H  0 1 N N N N N N 16.104 16.431 14.145 -3.641  0.507  -0.076 H14 A1EMU 45 
A1EMU H17 H16 H  0 1 N N N N N N 15.362 13.236 16.250 -2.175  -0.576 -0.234 H17 A1EMU 46 
A1EMU H16 H17 H  0 1 N N N N N N 17.009 13.009 16.930 -0.889  -1.574 0.487  H16 A1EMU 47 
A1EMU H19 H18 H  0 1 N N N N N N 17.255 5.399  14.747 3.100   -0.649 0.607  H19 A1EMU 48 
A1EMU H20 H19 H  0 1 N N N N N N 18.247 4.001  16.518 5.069   -2.121 0.528  H20 A1EMU 49 
A1EMU H4  H20 H  0 1 N N N N N N 18.056 20.991 14.199 -8.664  1.039  -0.516 H4  A1EMU 50 
A1EMU H10 H21 H  0 1 N N N N N N 18.582 13.037 14.877 -3.201  -1.548 3.224  H10 A1EMU 51 
A1EMU H11 H22 H  0 1 N N N N N N 18.538 14.045 16.363 -2.186  -2.539 2.148  H11 A1EMU 52 
# 
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 
A1EMU N5  C16 DOUB Y N 1  
A1EMU N5  N4  SING Y N 2  
A1EMU OH  C2  SING N N 3  
A1EMU OH  C1  SING N N 4  
A1EMU C16 S1  SING Y N 5  
A1EMU C16 N3  SING Y N 6  
A1EMU N4  CD1 DOUB Y N 7  
A1EMU S1  CE2 SING Y N 8  
A1EMU C7  C2  DOUB Y N 9  
A1EMU C7  CB  SING Y N 10 
A1EMU C2  C3  SING Y N 11 
A1EMU CB  CA  DOUB Y N 12 
A1EMU C3  C   DOUB Y N 13 
A1EMU C   CA  SING Y N 14 
A1EMU CD1 N3  SING Y N 15 
A1EMU CD1 CE1 SING N N 16 
A1EMU C8  N   SING N N 17 
A1EMU C8  C9  SING N N 18 
A1EMU CA  N   SING N N 19 
A1EMU N   C11 SING N N 20 
A1EMU N3  CD2 SING Y N 21 
A1EMU C11 C10 SING N N 22 
A1EMU CE2 CD2 DOUB Y N 23 
A1EMU CE2 C12 SING N N 24 
A1EMU N2  C9  SING N N 25 
A1EMU N2  C10 SING N N 26 
A1EMU N2  C12 SING N N 27 
A1EMU C18 CE1 DOUB Y N 28 
A1EMU C18 C19 SING Y N 29 
A1EMU CE1 C22 SING Y N 30 
A1EMU C19 C20 DOUB Y N 31 
A1EMU C22 C21 DOUB Y N 32 
A1EMU C20 C21 SING Y N 33 
A1EMU C20 BR1 SING N N 34 
A1EMU C7  H7  SING N N 35 
A1EMU C8  H9  SING N N 36 
A1EMU C8  H8  SING N N 37 
A1EMU C10 H12 SING N N 38 
A1EMU C10 H13 SING N N 39 
A1EMU C21 H21 SING N N 40 
A1EMU C22 H22 SING N N 41 
A1EMU C   H5  SING N N 42 
A1EMU CB  H6  SING N N 43 
A1EMU CD2 H18 SING N N 44 
A1EMU C1  H2  SING N N 45 
A1EMU C1  H3  SING N N 46 
A1EMU C1  H1  SING N N 47 
A1EMU C11 H15 SING N N 48 
A1EMU C11 H14 SING N N 49 
A1EMU C12 H17 SING N N 50 
A1EMU C12 H16 SING N N 51 
A1EMU C18 H19 SING N N 52 
A1EMU C19 H20 SING N N 53 
A1EMU C3  H4  SING N N 54 
A1EMU C9  H10 SING N N 55 
A1EMU C9  H11 SING N N 56 
# 
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 
A1EMU InChI            InChI                1.06  "InChI=1S/C22H22BrN5OS/c1-29-19-8-6-18(7-9-19)27-12-10-26(11-13-27)14-20-15-28-21(24-25-22(28)30-20)16-2-4-17(23)5-3-16/h2-9,15H,10-14H2,1H3" 
A1EMU InChIKey         InChI                1.06  JGXIXBKKDUNARN-UHFFFAOYSA-N                                                                                                                   
A1EMU SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)N2CCN(CC2)Cc3sc4nnc(n4c3)c5ccc(Br)cc5"                                                                                           
A1EMU SMILES           CACTVS               3.385 "COc1ccc(cc1)N2CCN(CC2)Cc3sc4nnc(n4c3)c5ccc(Br)cc5"                                                                                           
A1EMU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)N2CCN(CC2)Cc3cn4c(nnc4s3)c5ccc(cc5)Br"                                                                                           
A1EMU SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)N2CCN(CC2)Cc3cn4c(nnc4s3)c5ccc(cc5)Br"                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1EMU 
_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-(4-bromophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EMU "Create component" 2025-03-07 PDBC 
A1EMU "Initial release"  2025-08-13 RCSB 
# 
