data_A1AUZ
# 
_chem_comp.id                                    A1AUZ 
_chem_comp.name                                  "N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 Cl 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                     2024-06-12 
_chem_comp.pdbx_modified_date                    2024-06-14 
_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                        372.807 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUZ 
_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        9C83 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AUZ C01  C1  C  0 1 N N N N N N 26.646 8.211  22.067 4.681  -1.461 -1.787 C01  A1AUZ 1  
A1AUZ C02  C2  C  0 1 N N N N N N 26.740 7.109  21.018 3.704  -1.640 -0.654 C02  A1AUZ 2  
A1AUZ C03  C3  C  0 1 N N N N N N 26.027 6.953  19.831 3.057  -0.652 0.010  C03  A1AUZ 3  
A1AUZ C07  C4  C  0 1 Y N N N N N 23.874 8.141  16.437 0.558  1.487  -0.154 C07  A1AUZ 4  
A1AUZ C08  C5  C  0 1 Y N N N N N 24.125 7.634  15.169 -0.595 0.978  -0.731 C08  A1AUZ 5  
A1AUZ C09  C6  C  0 1 Y N N N N N 23.916 8.445  14.059 -1.763 0.887  0.022  C09  A1AUZ 6  
A1AUZ C10  C7  C  0 1 Y N N N N N 24.193 7.891  12.670 -3.001 0.343  -0.589 C10  A1AUZ 7  
A1AUZ C11  C8  C  0 1 Y N N N N N 23.564 6.750  12.085 -3.923 -0.404 0.089  C11  A1AUZ 8  
A1AUZ C16  C9  C  0 1 Y N N N N N 23.474 9.754  14.189 -1.766 1.307  1.350  C16  A1AUZ 9  
A1AUZ C17  C10 C  0 1 Y N N N N N 23.224 10.268 15.448 -0.613 1.813  1.918  C17  A1AUZ 10 
A1AUZ C18  C11 C  0 1 Y N N N N N 23.420 9.458  16.556 0.548  1.899  1.173  C18  A1AUZ 11 
A1AUZ C20  C12 C  0 1 N N N N N N 26.552 5.768  19.272 2.266  -1.337 0.967  C20  A1AUZ 12 
A1AUZ N06  N1  N  0 1 N N N N N N 24.078 7.303  17.622 1.733  1.580  -0.905 N06  A1AUZ 13 
A1AUZ N14  N2  N  0 1 Y N N N N N 25.186 7.735  10.530 -4.437 0.011  -2.265 N14  A1AUZ 14 
A1AUZ N15  N3  N  0 1 Y N N N N N 25.160 8.480  11.740 -3.346 0.529  -1.855 N15  A1AUZ 15 
A1AUZ N22  N4  N  0 1 N N N N N N 27.505 5.259  20.082 2.519  -2.648 0.777  N22  A1AUZ 16 
A1AUZ O05  O1  O  0 1 N N N N N N 25.282 9.316  18.648 3.257  1.683  1.033  O05  A1AUZ 17 
A1AUZ O19  O2  O  0 1 N N N N N N 23.653 8.467  19.946 4.155  1.274  -1.264 O19  A1AUZ 18 
A1AUZ O21  O3  O  0 1 N N N N N N 26.173 5.184  18.062 1.514  -0.843 1.791  O21  A1AUZ 19 
A1AUZ O23  O4  O  0 1 N N N N N N 27.590 6.101  21.139 3.311  -2.802 -0.125 O23  A1AUZ 20 
A1AUZ S04  S1  S  0 1 N N N N N N 24.723 8.009  19.048 3.173  1.086  -0.254 S04  A1AUZ 21 
A1AUZ S13  S2  S  0 1 Y N N N N N 24.164 6.534  10.612 -5.127 -0.756 -1.089 S13  A1AUZ 22 
A1AUZ CL12 CL1 CL 0 0 N N N N N N 22.312 5.724  12.850 -3.887 -0.887 1.756  CL12 A1AUZ 23 
A1AUZ H011 H1  H  0 0 N N N N N N 27.367 8.012  22.874 5.032  -2.437 -2.122 H011 A1AUZ 24 
A1AUZ H013 H2  H  0 0 N N N N N N 26.875 9.181  21.601 4.189  -0.948 -2.614 H013 A1AUZ 25 
A1AUZ H012 H3  H  0 0 N N N N N N 25.628 8.235  22.483 5.529  -0.868 -1.445 H012 A1AUZ 26 
A1AUZ H081 H4  H  0 0 N N N N N N 24.479 6.621  15.046 -0.588 0.654  -1.761 H081 A1AUZ 27 
A1AUZ H161 H5  H  0 0 N N N N N N 23.326 10.367 13.312 -2.671 1.237  1.936  H161 A1AUZ 28 
A1AUZ H171 H6  H  0 0 N N N N N N 22.881 11.285 15.567 -0.618 2.139  2.947  H171 A1AUZ 29 
A1AUZ H181 H7  H  0 0 N N N N N N 23.216 9.856  17.539 1.448  2.291  1.623  H181 A1AUZ 30 
A1AUZ H061 H8  H  0 0 N N N N N N 23.187 6.918  17.864 1.704  1.934  -1.808 H061 A1AUZ 31 
A1AUZ H1   H9  H  0 1 N N N N N N 28.040 4.428  19.932 2.119  -3.368 1.289  H1   A1AUZ 32 
# 
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 
A1AUZ C02  C01  SING N N 1  
A1AUZ C03  C02  DOUB N N 2  
A1AUZ O05  S04  DOUB N N 3  
A1AUZ C07  N06  SING N N 4  
A1AUZ C08  C07  DOUB Y N 5  
A1AUZ C09  C08  SING Y N 6  
A1AUZ C11  C10  DOUB Y N 7  
A1AUZ CL12 C11  SING N N 8  
A1AUZ S13  C11  SING Y N 9  
A1AUZ N14  S13  SING Y N 10 
A1AUZ N15  N14  DOUB Y N 11 
A1AUZ C10  C09  SING N N 12 
A1AUZ C16  C09  DOUB Y N 13 
A1AUZ C17  C16  SING Y N 14 
A1AUZ C18  C17  DOUB Y N 15 
A1AUZ N06  S04  SING N N 16 
A1AUZ O19  S04  DOUB N N 17 
A1AUZ S04  C03  SING N N 18 
A1AUZ C20  C03  SING N N 19 
A1AUZ O21  C20  DOUB N N 20 
A1AUZ N22  C20  SING N N 21 
A1AUZ O23  N22  SING N N 22 
A1AUZ C02  O23  SING N N 23 
A1AUZ C07  C18  SING Y N 24 
A1AUZ C10  N15  SING Y N 25 
A1AUZ C01  H011 SING N N 26 
A1AUZ C01  H013 SING N N 27 
A1AUZ C01  H012 SING N N 28 
A1AUZ C08  H081 SING N N 29 
A1AUZ C16  H161 SING N N 30 
A1AUZ C17  H171 SING N N 31 
A1AUZ C18  H181 SING N N 32 
A1AUZ N06  H061 SING N N 33 
A1AUZ N22  H1   SING N N 34 
# 
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 
A1AUZ SMILES           ACDLabs              12.01 "CC=1ONC(=O)C=1S(=O)(=O)Nc1cccc(c1)c1nnsc1Cl"                                                                      
A1AUZ InChI            InChI                1.06  "InChI=1S/C12H9ClN4O4S2/c1-6-10(12(18)15-21-6)23(19,20)16-8-4-2-3-7(5-8)9-11(13)22-17-14-9/h2-5,16H,1H3,(H,15,18)" 
A1AUZ InChIKey         InChI                1.06  DQBOCBWXJZVOII-UHFFFAOYSA-N                                                                                        
A1AUZ SMILES_CANONICAL CACTVS               3.385 "CC1=C(C(=O)NO1)[S](=O)(=O)Nc2cccc(c2)c3nnsc3Cl"                                                                   
A1AUZ SMILES           CACTVS               3.385 "CC1=C(C(=O)NO1)[S](=O)(=O)Nc2cccc(c2)c3nnsc3Cl"                                                                   
A1AUZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)NO1)S(=O)(=O)Nc2cccc(c2)c3c(snn3)Cl"                                                                   
A1AUZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)NO1)S(=O)(=O)Nc2cccc(c2)c3c(snn3)Cl"                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AUZ "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide" 
A1AUZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-(5-chloranyl-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxidanylidene-1,2-oxazole-4-sulfonamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AUZ "Create component" 2024-06-12 RCSB 
A1AUZ "Initial release"  2024-06-19 RCSB 
# 
