data_A1ELH
# 
_chem_comp.id                                    A1ELH 
_chem_comp.name                                  "3-bromanyl-N-[5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 Br N5 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-07 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        482.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ELH 
_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        9LT8 
_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 
A1ELH CAA  C1  C  0 1 N N N N N N 11.611 -9.685  28.041 -5.533 4.399  -1.222 CAA  A1ELH 1  
A1ELH CAB  C2  C  0 1 N N N N N N 10.993 -7.188  28.341 -5.419 3.594  1.181  CAB  A1ELH 2  
A1ELH CAG  C3  C  0 1 Y N N N N N 17.410 -6.011  16.214 5.391  2.446  1.468  CAG  A1ELH 3  
A1ELH CAH  C4  C  0 1 Y N N N N N 11.026 -8.864  23.836 -4.995 0.430  -2.509 CAH  A1ELH 4  
A1ELH CAI  C5  C  0 1 Y N N N N N 18.535 -6.826  16.390 6.215  1.705  0.640  CAI  A1ELH 5  
A1ELH CAJ  C6  C  0 1 Y N N N N N 10.688 -7.552  23.441 -4.848 -0.600 -1.601 CAJ  A1ELH 6  
A1ELH CAK  C7  C  0 1 Y N N N N N 16.501 -5.865  17.263 4.063  2.099  1.615  CAK  A1ELH 7  
A1ELH CAL  C8  C  0 1 Y N N N N N 11.267 -9.127  25.180 -5.171 1.727  -2.066 CAL  A1ELH 8  
A1ELH CAM  C9  C  0 1 Y N N N N N 17.805 -7.317  18.696 4.389  0.254  0.093  CAM  A1ELH 9  
A1ELH CAN  C10 C  0 1 Y N N N N N 10.797 -6.796  25.736 -5.052 0.966  0.212  CAN  A1ELH 10 
A1ELH CAT  C11 C  0 1 N N N N N N 15.727 -6.231  19.561 2.132  0.620  1.080  CAT  A1ELH 11 
A1ELH CAU  C12 C  0 1 Y N N N N N 18.701 -7.469  17.631 5.715  0.611  -0.045 CAU  A1ELH 12 
A1ELH CAV  C13 C  0 1 Y N N N N N 10.559 -6.500  24.384 -4.876 -0.335 -0.237 CAV  A1ELH 13 
A1ELH CAW  C14 C  0 1 Y N N N N N 16.659 -6.507  18.526 3.553  0.998  0.927  CAW  A1ELH 14 
A1ELH CAX  C15 C  0 1 Y N N N N N 11.172 -8.102  26.149 -5.206 1.998  -0.703 CAX  A1ELH 15 
A1ELH CAY  C16 C  0 1 Y N N N N N 13.498 -5.699  20.108 0.305  -0.798 0.558  CAY  A1ELH 16 
A1ELH CAZ  C17 C  0 1 Y N N N N N 12.200 -4.911  21.933 -1.996 -1.699 0.594  CAZ  A1ELH 17 
A1ELH NAO  N1  N  0 1 Y N N N N N 12.216 -5.435  19.810 -0.573 -0.194 1.306  NAO  A1ELH 18 
A1ELH NAP  N2  N  0 1 Y N N N N N 11.559 -5.082  20.773 -1.746 -0.658 1.320  NAP  A1ELH 19 
A1ELH NAQ  N3  N  0 1 N N N N N N 14.436 -6.086  19.205 1.641  -0.444 0.414  NAQ  A1ELH 20 
A1ELH NAR  N4  N  0 1 N N N N N N 10.249 -5.255  23.947 -4.728 -1.377 0.681  NAR  A1ELH 21 
A1ELH NBA  N5  N  0 1 N N N N N N 11.341 -8.333  27.466 -5.383 3.309  -0.255 NBA  A1ELH 22 
A1ELH OAC  O1  O  0 1 N N N N N N 16.150 -6.069  20.721 1.406  1.270  1.807  OAC  A1ELH 23 
A1ELH OAD  O2  O  0 1 N N N N N N 12.619 -4.373  24.364 -3.658 -2.945 -0.896 OAD  A1ELH 24 
A1ELH OAE  O3  O  0 1 N N N N N N 10.954 -2.957  23.104 -3.635 -3.408 1.560  OAE  A1ELH 25 
A1ELH SAS  S1  S  0 1 Y N N N N N 13.820 -5.342  21.777 -0.504 -2.153 -0.232 SAS  A1ELH 26 
A1ELH SBB  S2  S  0 1 N N N N N N 11.482 -4.313  23.405 -3.549 -2.519 0.455  SBB  A1ELH 27 
A1ELH BRAF BR1 BR 0 0 N N N N N N 20.180 -8.573  17.933 6.851  -0.394 -1.175 BRAF A1ELH 28 
A1ELH H1   H1  H  0 1 N N N N N N 11.709 -9.606  29.134 -6.407 4.214  -1.847 H1   A1ELH 29 
A1ELH H2   H2  H  0 1 N N N N N N 10.779 -10.361 27.795 -5.660 5.342  -0.690 H2   A1ELH 30 
A1ELH H3   H3  H  0 1 N N N N N N 12.544 -10.084 27.617 -4.643 4.453  -1.850 H3   A1ELH 31 
A1ELH H4   H4  H  0 1 N N N N N N 11.161 -7.465  29.392 -4.410 3.803  1.536  H4   A1ELH 32 
A1ELH H5   H5  H  0 1 N N N N N N 11.625 -6.325  28.084 -6.055 4.460  1.364  H5   A1ELH 33 
A1ELH H6   H6  H  0 1 N N N N N N 9.935  -6.924  28.196 -5.820 2.730  1.713  H6   A1ELH 34 
A1ELH H7   H7  H  0 1 N N N N N N 17.247 -5.501  15.276 5.788  3.296  2.003  H7   A1ELH 35 
A1ELH H8   H8  H  0 1 N N N N N N 11.097 -9.654  23.103 -4.969 0.222  -3.569 H8   A1ELH 36 
A1ELH H9   H9  H  0 1 N N N N N N 19.255 -6.957  15.596 7.253  1.981  0.529  H9   A1ELH 37 
A1ELH H10  H10 H  0 1 N N N N N N 10.523 -7.344  22.394 -4.711 -1.612 -1.951 H10  A1ELH 38 
A1ELH H11  H11 H  0 1 N N N N N N 15.637 -5.236  17.111 3.421  2.678  2.262  H11  A1ELH 39 
A1ELH H12  H12 H  0 1 N N N N N N 11.530 -10.128 25.488 -5.281 2.531  -2.778 H12  A1ELH 40 
A1ELH H13  H13 H  0 1 N N N N N N 17.987 -7.813  19.638 4.000  -0.600 -0.442 H13  A1ELH 41 
A1ELH H14  H14 H  0 1 N N N N N N 10.693 -6.016  26.476 -5.078 1.174  1.272  H14  A1ELH 42 
A1ELH H15  H15 H  0 1 N N N N N N 14.164 -6.266  18.260 2.221  -0.962 -0.166 H15  A1ELH 43 
A1ELH H16  H16 H  0 1 N N N N N N 9.813  -4.771  24.706 -5.315 -1.433 1.451  H16  A1ELH 44 
# 
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 
A1ELH CAG CAI  DOUB Y N 1  
A1ELH CAG CAK  SING Y N 2  
A1ELH CAI CAU  SING Y N 3  
A1ELH CAK CAW  DOUB Y N 4  
A1ELH CAU BRAF SING N N 5  
A1ELH CAU CAM  DOUB Y N 6  
A1ELH CAW CAM  SING Y N 7  
A1ELH CAW CAT  SING N N 8  
A1ELH NAQ CAT  SING N N 9  
A1ELH NAQ CAY  SING N N 10 
A1ELH CAT OAC  DOUB N N 11 
A1ELH NAO CAY  DOUB Y N 12 
A1ELH NAO NAP  SING Y N 13 
A1ELH CAY SAS  SING Y N 14 
A1ELH NAP CAZ  DOUB Y N 15 
A1ELH SAS CAZ  SING Y N 16 
A1ELH CAZ SBB  SING N N 17 
A1ELH OAE SBB  DOUB N N 18 
A1ELH SBB NAR  SING N N 19 
A1ELH SBB OAD  DOUB N N 20 
A1ELH CAJ CAH  DOUB Y N 21 
A1ELH CAJ CAV  SING Y N 22 
A1ELH CAH CAL  SING Y N 23 
A1ELH NAR CAV  SING N N 24 
A1ELH CAV CAN  DOUB Y N 25 
A1ELH CAL CAX  DOUB Y N 26 
A1ELH CAN CAX  SING Y N 27 
A1ELH CAX NBA  SING N N 28 
A1ELH NBA CAA  SING N N 29 
A1ELH NBA CAB  SING N N 30 
A1ELH CAA H1   SING N N 31 
A1ELH CAA H2   SING N N 32 
A1ELH CAA H3   SING N N 33 
A1ELH CAB H4   SING N N 34 
A1ELH CAB H5   SING N N 35 
A1ELH CAB H6   SING N N 36 
A1ELH CAG H7   SING N N 37 
A1ELH CAH H8   SING N N 38 
A1ELH CAI H9   SING N N 39 
A1ELH CAJ H10  SING N N 40 
A1ELH CAK H11  SING N N 41 
A1ELH CAL H12  SING N N 42 
A1ELH CAM H13  SING N N 43 
A1ELH CAN H14  SING N N 44 
A1ELH NAQ H15  SING N N 45 
A1ELH NAR H16  SING N N 46 
# 
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 
A1ELH InChI            InChI                1.06  "InChI=1S/C17H16BrN5O3S2/c1-23(2)14-8-4-7-13(10-14)22-28(25,26)17-21-20-16(27-17)19-15(24)11-5-3-6-12(18)9-11/h3-10,22H,1-2H3,(H,19,20,24)" 
A1ELH InChIKey         InChI                1.06  VAOGVNRLMMLBMF-UHFFFAOYSA-N                                                                                                                 
A1ELH SMILES_CANONICAL CACTVS               3.385 "CN(C)c1cccc(N[S](=O)(=O)c2sc(NC(=O)c3cccc(Br)c3)nn2)c1"                                                                                    
A1ELH SMILES           CACTVS               3.385 "CN(C)c1cccc(N[S](=O)(=O)c2sc(NC(=O)c3cccc(Br)c3)nn2)c1"                                                                                    
A1ELH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1cccc(c1)NS(=O)(=O)c2nnc(s2)NC(=O)c3cccc(c3)Br"                                                                                      
A1ELH SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1cccc(c1)NS(=O)(=O)c2nnc(s2)NC(=O)c3cccc(c3)Br"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1ELH 
_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-bromanyl-~{N}-[5-[[3-(dimethylamino)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ELH "Create component" 2025-02-07 PDBC 
A1ELH "Initial release"  2025-12-24 RCSB 
# 
