data_A1AIK
# 
_chem_comp.id                                    A1AIK 
_chem_comp.name                                  dotinurad 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H9 Cl2 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1H-1lambda~6~,3-benzothiazole-1,1-dione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-19 
_chem_comp.pdbx_modified_date                    2024-09-13 
_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                        358.197 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AIK 
_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        9B1G 
_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 
A1AIK C01  C1  C  0 1 N N N N N N 124.860 122.280 119.289 1.121  1.032  0.060  C01  A1AIK 1  
A1AIK C03  C2  C  0 1 Y N N N N N 124.171 122.143 116.796 2.587  -0.909 0.033  C03  A1AIK 2  
A1AIK C04  C3  C  0 1 Y N N N N N 123.516 121.843 115.616 2.956  -2.268 0.056  C04  A1AIK 3  
A1AIK C05  C4  C  0 1 Y N N N N N 124.230 121.818 114.399 4.275  -2.646 -0.014 C05  A1AIK 4  
A1AIK C06  C5  C  0 1 Y N N N N N 125.636 122.101 114.390 5.278  -1.699 -0.108 C06  A1AIK 5  
A1AIK C07  C6  C  0 1 Y N N N N N 126.315 122.405 115.589 4.936  -0.358 -0.132 C07  A1AIK 6  
A1AIK C08  C7  C  0 1 Y N N N N N 125.613 122.432 116.777 3.616  0.019  -0.062 C08  A1AIK 7  
A1AIK C12  C8  C  0 1 N N N N N N 122.256 122.299 118.822 0.225  -1.251 0.193  C12  A1AIK 8  
A1AIK C14  C9  C  0 1 Y N N N N N 121.928 122.387 120.316 -1.145 -0.709 0.113  C14  A1AIK 9  
A1AIK C15  C10 C  0 1 Y N N N N N 121.272 123.487 120.838 -2.237 -1.575 0.013  C15  A1AIK 10 
A1AIK C16  C11 C  0 1 Y N N N N N 120.986 123.546 122.194 -3.515 -1.064 -0.062 C16  A1AIK 11 
A1AIK C17  C12 C  0 1 Y N N N N N 121.354 122.510 123.031 -3.719 0.311  -0.038 C17  A1AIK 12 
A1AIK C18  C13 C  0 1 Y N N N N N 122.011 121.407 122.513 -2.635 1.176  0.061  C18  A1AIK 13 
A1AIK C19  C14 C  0 1 Y N N N N N 122.295 121.350 121.157 -1.354 0.673  0.143  C19  A1AIK 14 
A1AIK N02  N1  N  0 1 N N N N N N 123.639 122.250 118.381 1.284  -0.423 0.098  N02  A1AIK 15 
A1AIK O10  O1  O  0 1 N N N N N N 127.255 121.901 118.645 3.279  2.253  1.130  O10  A1AIK 16 
A1AIK O11  O2  O  0 1 N N N N N N 126.266 124.198 118.430 3.124  2.171  -1.349 O11  A1AIK 17 
A1AIK O13  O3  O  0 1 N N N N N N 121.391 122.278 118.016 0.398  -2.445 0.344  O13  A1AIK 18 
A1AIK O21  O4  O  0 1 N N N N N N 121.056 122.592 124.400 -4.979 0.810  -0.112 O21  A1AIK 19 
A1AIK S09  S1  S  0 1 N N N N N N 126.107 122.749 118.326 2.851  1.621  -0.068 S09  A1AIK 20 
A1AIK CL20 CL1 CL 0 0 N N N N N N 122.498 120.058 123.574 -2.895 2.892  0.090  CL20 A1AIK 21 
A1AIK CL22 CL2 CL 0 0 N N N N N N 120.139 124.966 122.861 -4.872 -2.140 -0.186 CL22 A1AIK 22 
A1AIK H1   H1  H  0 1 N N N N N N 124.714 123.000 120.107 0.544  1.334  -0.814 H1   A1AIK 23 
A1AIK H2   H2  H  0 1 N N N N N N 125.052 121.282 119.709 0.656  1.394  0.977  H2   A1AIK 24 
A1AIK H4   H4  H  0 1 N N N N N N 122.458 121.628 115.626 2.190  -3.025 0.129  H4   A1AIK 25 
A1AIK H5   H5  H  0 1 N N N N N N 123.719 121.586 113.476 4.532  -3.695 0.006  H5   A1AIK 26 
A1AIK H6   H6  H  0 1 N N N N N N 126.180 122.081 113.457 6.314  -2.001 -0.161 H6   A1AIK 27 
A1AIK H7   H7  H  0 1 N N N N N N 127.374 122.615 115.577 5.708  0.394  -0.205 H7   A1AIK 28 
A1AIK H8   H8  H  0 1 N N N N N N 120.982 124.301 120.189 -2.079 -2.643 -0.007 H8   A1AIK 29 
A1AIK H9   H9  H  0 1 N N N N N N 122.807 120.489 120.753 -0.513 1.345  0.225  H9   A1AIK 30 
A1AIK H11  H11 H  0 1 N N N N N N 121.369 121.811 124.840 -5.406 0.930  0.748  H11  A1AIK 31 
# 
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 
A1AIK C01 N02  SING N N 1  
A1AIK C01 S09  SING N N 2  
A1AIK C03 C04  DOUB Y N 3  
A1AIK C03 C08  SING Y N 4  
A1AIK C04 C05  SING Y N 5  
A1AIK C05 C06  DOUB Y N 6  
A1AIK C06 C07  SING Y N 7  
A1AIK C07 C08  DOUB Y N 8  
A1AIK C08 S09  SING N N 9  
A1AIK C12 C14  SING N N 10 
A1AIK C12 N02  SING N N 11 
A1AIK C12 O13  DOUB N N 12 
A1AIK C14 C15  DOUB Y N 13 
A1AIK C14 C19  SING Y N 14 
A1AIK C15 C16  SING Y N 15 
A1AIK C16 C17  DOUB Y N 16 
A1AIK C16 CL22 SING N N 17 
A1AIK C17 C18  SING Y N 18 
A1AIK C17 O21  SING N N 19 
A1AIK C18 C19  DOUB Y N 20 
A1AIK C18 CL20 SING N N 21 
A1AIK O10 S09  DOUB N N 22 
A1AIK O11 S09  DOUB N N 23 
A1AIK C01 H1   SING N N 24 
A1AIK C01 H2   SING N N 25 
A1AIK C04 H4   SING N N 26 
A1AIK C05 H5   SING N N 27 
A1AIK C06 H6   SING N N 28 
A1AIK C07 H7   SING N N 29 
A1AIK C15 H8   SING N N 30 
A1AIK C19 H9   SING N N 31 
A1AIK O21 H11  SING N N 32 
A1AIK C03 N02  SING N N 33 
# 
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 
A1AIK SMILES           ACDLabs              12.01 "Clc1cc(cc(Cl)c1O)C(=O)N1CS(=O)(=O)c2ccccc21"                                                          
A1AIK InChI            InChI                1.06  "InChI=1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2" 
A1AIK InChIKey         InChI                1.06  VOFLAIHEELWYGO-UHFFFAOYSA-N                                                                            
A1AIK SMILES_CANONICAL CACTVS               3.385 "Oc1c(Cl)cc(cc1Cl)C(=O)N2C[S](=O)(=O)c3ccccc23"                                                        
A1AIK SMILES           CACTVS               3.385 "Oc1c(Cl)cc(cc1Cl)C(=O)N2C[S](=O)(=O)c3ccccc23"                                                        
A1AIK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N(CS2(=O)=O)C(=O)c3cc(c(c(c3)Cl)O)Cl"                                                      
A1AIK SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)N(CS2(=O)=O)C(=O)c3cc(c(c(c3)Cl)O)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 
A1AIK "SYSTEMATIC NAME" ACDLabs              12.01 "3-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1H-1lambda~6~,3-benzothiazole-1,1-dione"                
A1AIK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-[1,1-bis(oxidanylidene)-2~{H}-1,3-benzothiazol-3-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AIK "Create component" 2024-03-19 RCSB 
A1AIK "Initial release"  2024-09-18 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AIK 
_pdbx_chem_comp_synonyms.name         "3-(3,5-dichloro-4-hydroxybenzoyl)-2,3-dihydro-1H-1lambda~6~,3-benzothiazole-1,1-dione" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "systematic name" 
# 
