data_A1ELG
# 
_chem_comp.id                                    A1ELG 
_chem_comp.name                                  "N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyloxy)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H13 F3 N4 O4 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                        458.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ELG 
_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        9LT7 
_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 
A1ELG CAA C1  C 0 1 N N N N N N 10.913 -7.524 28.191 -4.679 4.643  0.522  CAA A1ELG 1  
A1ELG CAH C2  C 0 1 Y N N N N N 10.866 -8.864 24.695 -5.651 1.979  -1.973 CAH A1ELG 2  
A1ELG CAI C3  C 0 1 Y N N N N N 17.107 -6.109 16.292 4.781  -1.457 -1.568 CAI A1ELG 3  
A1ELG CAJ C4  C 0 1 Y N N N N N 10.973 -8.812 26.099 -5.321 3.204  -1.423 CAJ A1ELG 4  
A1ELG CAK C5  C 0 1 Y N N N N N 10.576 -7.683 23.981 -5.706 0.854  -1.174 CAK A1ELG 5  
A1ELG CAL C6  C 0 1 Y N N N N N 18.399 -6.564 16.586 5.715  -0.662 -0.930 CAL A1ELG 6  
A1ELG CAM C7  C 0 1 Y N N N N N 16.173 -5.993 17.335 3.452  -1.398 -1.201 CAM A1ELG 7  
A1ELG CAN C8  C 0 1 Y N N N N N 10.529 -6.408 26.079 -5.086 2.184  0.730  CAN A1ELG 8  
A1ELG CAO C9  C 0 1 Y N N N N N 17.820 -6.767 18.940 3.991  0.269  0.461  CAO A1ELG 9  
A1ELG CAV C10 C 0 1 N N N N N N 15.583 -6.160 19.696 1.625  -0.467 0.213  CAV A1ELG 10 
A1ELG CAW C11 C 0 1 Y N N N N N 10.806 -7.595 26.791 -5.039 3.306  -0.073 CAW A1ELG 11 
A1ELG CAX C12 C 0 1 Y N N N N N 10.407 -6.453 24.676 -5.428 0.953  0.183  CAX A1ELG 12 
A1ELG CAY C13 C 0 1 Y N N N N N 18.762 -6.889 17.912 5.322  0.201  0.085  CAY A1ELG 13 
A1ELG CAZ C14 C 0 1 Y N N N N N 16.499 -6.363 18.667 3.048  -0.533 -0.183 CAZ A1ELG 14 
A1ELG CBA C15 C 0 1 Y N N N N N 13.348 -5.700 20.288 -0.622 -1.180 -0.039 CBA A1ELG 15 
A1ELG CBB C16 C 0 1 Y N N N N N 12.098 -4.903 22.121 -3.055 -1.321 0.375  CBB A1ELG 16 
A1ELG CBC C17 C 0 1 N N N N N N 20.591 -8.518 17.643 7.599  0.859  0.271  CBC A1ELG 17 
A1ELG FAE F1  F 0 1 N N N N N N 19.736 -9.460 17.982 7.682  1.192  -1.086 FAE A1ELG 18 
A1ELG FAF F2  F 0 1 N N N N N N 20.699 -8.448 16.319 8.033  -0.458 0.455  FAF A1ELG 19 
A1ELG FAG F3  F 0 1 N N N N N N 21.778 -8.740 18.218 8.409  1.725  1.014  FAG A1ELG 20 
A1ELG NAP N1  N 0 1 Y N N N N N 12.050 -5.431 20.073 -1.126 -0.424 0.894  NAP A1ELG 21 
A1ELG NAQ N2  N 0 1 Y N N N N N 11.428 -5.059 20.979 -2.367 -0.500 1.101  NAQ A1ELG 22 
A1ELG NAR N3  N 0 1 N N N N N N 14.264 -6.045 19.393 0.715  -1.242 -0.411 NAR A1ELG 23 
A1ELG NAS N4  N 0 1 N N N N N N 10.150 -5.262 24.090 -5.483 -0.183 0.994  NAS A1ELG 24 
A1ELG OAB O1  O 0 1 N N N N N N 16.073 -5.997 20.809 1.275  0.287  1.100  OAB A1ELG 25 
A1ELG OAC O2  O 0 1 N N N N N N 12.516 -4.254 24.597 -5.247 -1.811 -0.846 OAC A1ELG 26 
A1ELG OAD O3  O 0 1 N N N N N N 10.867 -2.901 23.262 -4.984 -2.539 1.530  OAD A1ELG 27 
A1ELG OAT O4  O 0 1 N N N N N N 20.039 -7.311 18.139 6.244  0.980  0.709  OAT A1ELG 28 
A1ELG SAU S1  S 0 1 Y N N N N N 13.713 -5.311 21.917 -1.943 -2.116 -0.742 SAU A1ELG 29 
A1ELG SBD S2  S 0 1 N N N N N N 11.382 -4.302 23.576 -4.791 -1.598 0.483  SBD A1ELG 30 
A1ELG H1  H1  H 0 1 N N N N N N 9.925  -7.692 28.644 -5.585 5.146  0.860  H1  A1ELG 31 
A1ELG H2  H2  H 0 1 N N N N N N 11.614 -8.294 28.545 -4.009 4.495  1.369  H2  A1ELG 32 
A1ELG H3  H3  H 0 1 N N N N N N 11.284 -6.530 28.480 -4.183 5.255  -0.231 H3  A1ELG 33 
A1ELG H4  H4  H 0 1 N N N N N N 11.005 -9.798 24.171 -5.871 1.903  -3.028 H4  A1ELG 34 
A1ELG H5  H5  H 0 1 N N N N N N 16.833 -5.851 15.279 5.092  -2.123 -2.359 H5  A1ELG 35 
A1ELG H6  H6  H 0 1 N N N N N N 11.185 -9.715 26.652 -5.284 4.083  -2.049 H6  A1ELG 36 
A1ELG H7  H7  H 0 1 N N N N N N 10.482 -7.712 22.905 -5.964 -0.102 -1.604 H7  A1ELG 37 
A1ELG H8  H8  H 0 1 N N N N N N 19.124 -6.667 15.792 6.754  -0.713 -1.221 H8  A1ELG 38 
A1ELG H9  H9  H 0 1 N N N N N N 15.185 -5.614 17.119 2.725  -2.020 -1.702 H9  A1ELG 39 
A1ELG H10 H10 H 0 1 N N N N N N 10.411 -5.472 26.606 -4.865 2.264  1.785  H10 A1ELG 40 
A1ELG H11 H11 H 0 1 N N N N N N 18.110 -6.986 19.957 3.684  0.939  1.250  H11 A1ELG 41 
A1ELG H12 H12 H 0 1 N N N N N N 13.971 -6.228 18.455 0.994  -1.844 -1.119 H12 A1ELG 42 
A1ELG H13 H13 H 0 1 N N N N N N 9.625  -4.725 24.750 -5.925 -0.142 1.856  H13 A1ELG 43 
# 
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 
A1ELG CAI CAL DOUB Y N 1  
A1ELG CAI CAM SING Y N 2  
A1ELG FAF CBC SING N N 3  
A1ELG CAL CAY SING Y N 4  
A1ELG CAM CAZ DOUB Y N 5  
A1ELG CBC FAE SING N N 6  
A1ELG CBC OAT SING N N 7  
A1ELG CBC FAG SING N N 8  
A1ELG CAY OAT SING N N 9  
A1ELG CAY CAO DOUB Y N 10 
A1ELG CAZ CAO SING Y N 11 
A1ELG CAZ CAV SING N N 12 
A1ELG NAR CAV SING N N 13 
A1ELG NAR CBA SING N N 14 
A1ELG CAV OAB DOUB N N 15 
A1ELG NAP CBA DOUB Y N 16 
A1ELG NAP NAQ SING Y N 17 
A1ELG CBA SAU SING Y N 18 
A1ELG NAQ CBB DOUB Y N 19 
A1ELG SAU CBB SING Y N 20 
A1ELG CBB SBD SING N N 21 
A1ELG OAD SBD DOUB N N 22 
A1ELG SBD NAS SING N N 23 
A1ELG SBD OAC DOUB N N 24 
A1ELG CAK CAX DOUB Y N 25 
A1ELG CAK CAH SING Y N 26 
A1ELG NAS CAX SING N N 27 
A1ELG CAX CAN SING Y N 28 
A1ELG CAH CAJ DOUB Y N 29 
A1ELG CAN CAW DOUB Y N 30 
A1ELG CAJ CAW SING Y N 31 
A1ELG CAW CAA SING N N 32 
A1ELG CAA H1  SING N N 33 
A1ELG CAA H2  SING N N 34 
A1ELG CAA H3  SING N N 35 
A1ELG CAH H4  SING N N 36 
A1ELG CAI H5  SING N N 37 
A1ELG CAJ H6  SING N N 38 
A1ELG CAK H7  SING N N 39 
A1ELG CAL H8  SING N N 40 
A1ELG CAM H9  SING N N 41 
A1ELG CAN H10 SING N N 42 
A1ELG CAO H11 SING N N 43 
A1ELG NAR H12 SING N N 44 
A1ELG NAS H13 SING N N 45 
# 
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 
A1ELG InChI            InChI                1.06  "InChI=1S/C17H13F3N4O4S2/c1-10-4-2-6-12(8-10)24-30(26,27)16-23-22-15(29-16)21-14(25)11-5-3-7-13(9-11)28-17(18,19)20/h2-9,24H,1H3,(H,21,22,25)" 
A1ELG InChIKey         InChI                1.06  XHBDIMBSLVRCKA-UHFFFAOYSA-N                                                                                                                    
A1ELG SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(N[S](=O)(=O)c2sc(NC(=O)c3cccc(OC(F)(F)F)c3)nn2)c1"                                                                                    
A1ELG SMILES           CACTVS               3.385 "Cc1cccc(N[S](=O)(=O)c2sc(NC(=O)c3cccc(OC(F)(F)F)c3)nn2)c1"                                                                                    
A1ELG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)NS(=O)(=O)c2nnc(s2)NC(=O)c3cccc(c3)OC(F)(F)F"                                                                                      
A1ELG SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)NS(=O)(=O)c2nnc(s2)NC(=O)c3cccc(c3)OC(F)(F)F"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1ELG 
_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}-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyloxy)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 
A1ELG "Create component" 2025-02-07 PDBC 
A1ELG "Initial release"  2025-12-24 RCSB 
# 
