data_A1ELE
# 
_chem_comp.id                                    A1ELE 
_chem_comp.name                                  "3-methoxy-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CHEMBL1436015 
_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                        404.463 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ELE 
_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        9LT5 
_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 
A1ELE CAA C1  C 0 1 N N N N N N 21.182 -0.003 17.975 8.589  1.522  0.393  CAA A1ELE 1  
A1ELE CAB C2  C 0 1 N N N N N N 10.948 0.661  28.100 -3.910 4.504  0.548  CAB A1ELE 2  
A1ELE CAF C3  C 0 1 Y N N N N N 10.997 -0.530 24.564 -4.682 1.811  -1.985 CAF A1ELE 3  
A1ELE CAG C4  C 0 1 Y N N N N N 17.353 1.787  16.341 5.945  -0.951 -1.500 CAG A1ELE 4  
A1ELE CAH C5  C 0 1 Y N N N N N 11.076 -0.537 25.969 -4.438 3.048  -1.419 CAH A1ELE 5  
A1ELE CAI C6  C 0 1 Y N N N N N 10.706 0.676  23.899 -4.672 0.675  -1.199 CAI A1ELE 6  
A1ELE CAJ C7  C 0 1 Y N N N N N 18.473 0.975  16.620 6.819  -0.104 -0.843 CAJ A1ELE 7  
A1ELE CAK C8  C 0 1 Y N N N N N 16.500 2.151  17.393 4.612  -0.981 -1.147 CAK A1ELE 8  
A1ELE CAL C9  C 0 1 Y N N N N N 10.582 1.858  26.029 -4.159 2.021  0.726  CAL A1ELE 9  
A1ELE CAM C10 C 0 1 Y N N N N N 17.886 0.914  18.980 5.025  0.698  0.537  CAM A1ELE 10 
A1ELE CAT C11 C 0 1 N N N N N N 15.900 2.110  19.742 2.714  -0.186 0.256  CAT A1ELE 11 
A1ELE CAU C12 C 0 1 Y N N N N N 10.869 0.660  26.700 -4.177 3.153  -0.065 CAU A1ELE 12 
A1ELE CAV C13 C 0 1 Y N N N N N 10.496 1.879  24.617 -4.416 0.778  0.163  CAV A1ELE 13 
A1ELE CAW C14 C 0 1 Y N N N N N 18.751 0.535  17.938 6.361  0.721  0.176  CAW A1ELE 14 
A1ELE CAX C15 C 0 1 Y N N N N N 16.751 1.717  18.713 4.142  -0.156 -0.125 CAX A1ELE 15 
A1ELE CAY C16 C 0 1 Y N N N N N 13.602 2.601  20.155 0.520  -1.039 -0.028 CAY A1ELE 16 
A1ELE CAZ C17 C 0 1 Y N N N N N 12.156 3.392  21.870 -1.902 -1.341 0.358  CAZ A1ELE 17 
A1ELE NAN N1  N 0 1 Y N N N N N 12.318 2.791  19.831 -0.041 -0.327 0.907  NAN A1ELE 18 
A1ELE NAO N2  N 0 1 Y N N N N N 11.601 3.179  20.680 -1.277 -0.485 1.100  NAO A1ELE 19 
A1ELE NAP N3  N 0 1 N N N N N N 14.592 2.200  19.361 1.863  -1.011 -0.386 NAP A1ELE 20 
A1ELE NAQ N4  N 0 1 N N N N N N 10.235 2.971  23.871 -4.405 -0.368 0.961  NAQ A1ELE 21 
A1ELE OAC O1  O 0 1 N N N N N N 16.402 2.331  20.840 2.307  0.534  1.147  OAC A1ELE 22 
A1ELE OAD O2  O 0 1 N N N N N N 12.551 4.023  24.366 -4.046 -1.957 -0.893 OAD A1ELE 23 
A1ELE OAE O3  O 0 1 N N N N N N 10.933 5.421  23.118 -3.761 -2.693 1.479  OAE A1ELE 24 
A1ELE OAR O4  O 0 1 N N N N N N 19.813 -0.252 18.318 7.225  1.550  0.818  OAR A1ELE 25 
A1ELE SAS S1  S 0 1 Y N N N N N 13.781 3.025  21.779 -0.730 -2.051 -0.755 SAS A1ELE 26 
A1ELE SBA S2  S 0 1 N N N N N N 11.420 3.983  23.338 -3.619 -1.730 0.443  SBA A1ELE 27 
A1ELE H1  H1  H 0 1 N N N N N N 21.818 -0.788 18.410 9.169  2.229  0.986  H1  A1ELE 28 
A1ELE H2  H2  H 0 1 N N N N N N 21.292 -0.006 16.881 8.991  0.518  0.530  H2  A1ELE 29 
A1ELE H3  H3  H 0 1 N N N N N N 21.487 0.977  18.371 8.648  1.796  -0.660 H3  A1ELE 30 
A1ELE H4  H4  H 0 1 N N N N N N 11.982 0.872  28.409 -4.850 4.944  0.880  H4  A1ELE 31 
A1ELE H5  H5  H 0 1 N N N N N N 10.280 1.435  28.504 -3.240 4.391  1.400  H5  A1ELE 32 
A1ELE H6  H6  H 0 1 N N N N N N 10.644 -0.323 28.485 -3.447 5.155  -0.194 H6  A1ELE 33 
A1ELE H7  H7  H 0 1 N N N N N N 11.158 -1.439 24.003 -4.886 1.732  -3.043 H7  A1ELE 34 
A1ELE H8  H8  H 0 1 N N N N N N 17.156 2.123  15.334 6.307  -1.587 -2.295 H8  A1ELE 35 
A1ELE H9  H9  H 0 1 N N N N N N 11.295 -1.456 26.492 -4.450 3.935  -2.035 H9  A1ELE 36 
A1ELE H10 H10 H 0 1 N N N N N N 10.642 0.684  22.821 -4.863 -0.291 -1.642 H10 A1ELE 37 
A1ELE H11 H11 H 0 1 N N N N N N 19.130 0.684  15.814 7.862  -0.085 -1.123 H11 A1ELE 38 
A1ELE H12 H12 H 0 1 N N N N N N 15.640 2.772  17.191 3.932  -1.643 -1.663 H12 A1ELE 39 
A1ELE H13 H13 H 0 1 N N N N N N 10.426 2.767  26.592 -3.955 2.104  1.783  H13 A1ELE 40 
A1ELE H14 H14 H 0 1 N N N N N N 18.089 0.590  19.990 4.667  1.339  1.330  H14 A1ELE 41 
A1ELE H15 H15 H 0 1 N N N N N N 14.362 1.947  18.421 2.187  -1.585 -1.097 H15 A1ELE 42 
A1ELE H16 H16 H 0 1 N N N N N N 9.611  3.535  24.413 -4.858 -0.366 1.819  H16 A1ELE 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 
A1ELE CAG CAJ DOUB Y N 1  
A1ELE CAG CAK SING Y N 2  
A1ELE CAJ CAW SING Y N 3  
A1ELE CAK CAX DOUB Y N 4  
A1ELE CAW OAR SING N N 5  
A1ELE CAW CAM DOUB Y N 6  
A1ELE CAA OAR SING N N 7  
A1ELE CAX CAM SING Y N 8  
A1ELE CAX CAT SING N N 9  
A1ELE NAP CAT SING N N 10 
A1ELE NAP CAY SING N N 11 
A1ELE CAT OAC DOUB N N 12 
A1ELE NAN CAY DOUB Y N 13 
A1ELE NAN NAO SING Y N 14 
A1ELE CAY SAS SING Y N 15 
A1ELE NAO CAZ DOUB Y N 16 
A1ELE SAS CAZ SING Y N 17 
A1ELE CAZ SBA SING N N 18 
A1ELE OAE SBA DOUB N N 19 
A1ELE SBA NAQ SING N N 20 
A1ELE SBA OAD DOUB N N 21 
A1ELE NAQ CAV SING N N 22 
A1ELE CAI CAF DOUB Y N 23 
A1ELE CAI CAV SING Y N 24 
A1ELE CAF CAH SING Y N 25 
A1ELE CAV CAL DOUB Y N 26 
A1ELE CAH CAU DOUB Y N 27 
A1ELE CAL CAU SING Y N 28 
A1ELE CAU CAB SING N N 29 
A1ELE CAA H1  SING N N 30 
A1ELE CAA H2  SING N N 31 
A1ELE CAA H3  SING N N 32 
A1ELE CAB H4  SING N N 33 
A1ELE CAB H5  SING N N 34 
A1ELE CAB H6  SING N N 35 
A1ELE CAF H7  SING N N 36 
A1ELE CAG H8  SING N N 37 
A1ELE CAH H9  SING N N 38 
A1ELE CAI H10 SING N N 39 
A1ELE CAJ H11 SING N N 40 
A1ELE CAK H12 SING N N 41 
A1ELE CAL H13 SING N N 42 
A1ELE CAM H14 SING N N 43 
A1ELE NAP H15 SING N N 44 
A1ELE NAQ H16 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 
A1ELE InChI            InChI                1.06  "InChI=1S/C17H16N4O4S2/c1-11-5-3-7-13(9-11)21-27(23,24)17-20-19-16(26-17)18-15(22)12-6-4-8-14(10-12)25-2/h3-10,21H,1-2H3,(H,18,19,22)" 
A1ELE InChIKey         InChI                1.06  NAATWMSNCJQUAW-UHFFFAOYSA-N                                                                                                            
A1ELE SMILES_CANONICAL CACTVS               3.385 "COc1cccc(c1)C(=O)Nc2sc(nn2)[S](=O)(=O)Nc3cccc(C)c3"                                                                                   
A1ELE SMILES           CACTVS               3.385 "COc1cccc(c1)C(=O)Nc2sc(nn2)[S](=O)(=O)Nc3cccc(C)c3"                                                                                   
A1ELE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)NS(=O)(=O)c2nnc(s2)NC(=O)c3cccc(c3)OC"                                                                                     
A1ELE SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)NS(=O)(=O)c2nnc(s2)NC(=O)c3cccc(c3)OC"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1ELE 
_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-methoxy-~{N}-[5-[(3-methylphenyl)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 
A1ELE "Create component" 2025-02-07 PDBC 
A1ELE "Initial release"  2025-12-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ELE 
_pdbx_chem_comp_synonyms.name         CHEMBL1436015 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
