data_A1AKJ
# 
_chem_comp.id                                    A1AKJ 
_chem_comp.name                                  "6-hydroxy-2-phenyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H7 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-04 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        261.257 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AKJ 
_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        9B9P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AKJ C01  C1  C 0 1 Y N N N N N -4.869 9.100  40.437 1.104  0.588  -0.002 C01  A1AKJ 1  
A1AKJ C02  C2  C 0 1 Y N N N N N -4.820 7.720  40.513 0.821  -0.768 -0.000 C02  A1AKJ 2  
A1AKJ C04  C3  C 0 1 N N N N N N -6.983 7.565  39.652 3.162  -1.204 0.000  C04  A1AKJ 3  
A1AKJ C06  C4  C 0 1 N N N N N N -6.030 9.681  39.947 2.450  1.023  -0.002 C06  A1AKJ 4  
A1AKJ C08  C5  C 0 1 Y N N N N N -2.697 8.086  41.357 -1.288 -0.002 -0.001 C08  A1AKJ 5  
A1AKJ C13  C6  C 0 1 Y N N N N N -1.305 7.799  41.916 -2.762 -0.106 -0.002 C13  A1AKJ 6  
A1AKJ C14  C7  C 0 1 Y N N N N N -1.051 6.605  42.574 -3.376 -1.360 -0.001 C14  A1AKJ 7  
A1AKJ C15  C8  C 0 1 Y N N N N N 0.212  6.340  43.078 -4.753 -1.451 -0.001 C15  A1AKJ 8  
A1AKJ C16  C9  C 0 1 Y N N N N N 1.226  7.269  42.913 -5.524 -0.302 -0.002 C16  A1AKJ 9  
A1AKJ C17  C10 C 0 1 Y N N N N N 0.973  8.459  42.247 -4.923 0.943  -0.003 C17  A1AKJ 10 
A1AKJ C18  C11 C 0 1 Y N N N N N -0.291 8.728  41.745 -3.547 1.048  0.003  C18  A1AKJ 11 
A1AKJ N03  N1  N 0 1 N N N N N N -5.883 6.984  40.116 1.900  -1.660 0.000  N03  A1AKJ 12 
A1AKJ N05  N2  N 0 1 N N N N N N -7.059 8.908  39.566 3.442  0.110  -0.001 N05  A1AKJ 13 
A1AKJ N09  N3  N 0 1 Y N N N N N -3.621 7.195  41.017 -0.477 -1.015 -0.000 N09  A1AKJ 14 
A1AKJ O10  O1  O 0 1 N N N N N N -6.108 10.861 39.866 2.711  2.212  -0.004 O10  A1AKJ 15 
A1AKJ O11  O2  O 0 1 N N N N N N -7.902 6.897  39.313 4.078  -2.004 0.002  O11  A1AKJ 16 
A1AKJ O12  O3  O 0 1 N N N N N N -8.230 9.503  39.074 4.791  0.540  -0.001 O12  A1AKJ 17 
A1AKJ S07  S1  S 0 1 Y N N N N N -3.344 9.619  41.026 -0.420 1.469  0.005  S07  A1AKJ 18 
A1AKJ H141 H1  H 0 0 N N N N N N -1.841 5.879  42.694 -2.775 -2.257 -0.000 H141 A1AKJ 19 
A1AKJ H151 H2  H 0 0 N N N N N N 0.405  5.413  43.597 -5.229 -2.420 -0.000 H151 A1AKJ 20 
A1AKJ H161 H3  H 0 0 N N N N N N 2.213  7.067  43.303 -6.602 -0.379 -0.002 H161 A1AKJ 21 
A1AKJ H171 H4  H 0 0 N N N N N N 1.766  9.181  42.119 -5.531 1.836  -0.004 H171 A1AKJ 22 
A1AKJ H181 H5  H 0 0 N N N N N N -0.484 9.654  41.225 -3.078 2.021  0.007  H181 A1AKJ 23 
A1AKJ H1   H6  H 0 1 N N N N N N -5.840 5.987  40.173 1.733  -2.615 0.001  H1   A1AKJ 24 
A1AKJ H121 H7  H 0 0 N N N N N N -8.859 8.827  38.851 5.434  -0.182 0.000  H121 A1AKJ 25 
# 
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 
A1AKJ C01 C02  DOUB Y N 1  
A1AKJ C01 C06  SING N N 2  
A1AKJ C01 S07  SING Y N 3  
A1AKJ C02 N03  SING N N 4  
A1AKJ C02 N09  SING Y N 5  
A1AKJ N03 C04  SING N N 6  
A1AKJ C04 N05  SING N N 7  
A1AKJ C04 O11  DOUB N N 8  
A1AKJ N05 O12  SING N N 9  
A1AKJ N05 C06  SING N N 10 
A1AKJ C06 O10  DOUB N N 11 
A1AKJ S07 C08  SING Y N 12 
A1AKJ C08 N09  DOUB Y N 13 
A1AKJ C08 C13  SING N N 14 
A1AKJ C13 C14  DOUB Y N 15 
A1AKJ C13 C18  SING Y N 16 
A1AKJ C14 C15  SING Y N 17 
A1AKJ C15 C16  DOUB Y N 18 
A1AKJ C16 C17  SING Y N 19 
A1AKJ C17 C18  DOUB Y N 20 
A1AKJ C14 H141 SING N N 21 
A1AKJ C15 H151 SING N N 22 
A1AKJ C16 H161 SING N N 23 
A1AKJ C17 H171 SING N N 24 
A1AKJ C18 H181 SING N N 25 
A1AKJ N03 H1   SING N N 26 
A1AKJ O12 H121 SING N N 27 
# 
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 
A1AKJ SMILES           ACDLabs              12.01 "O=C1c2sc(nc2NC(=O)N1O)c1ccccc1"                                                              
A1AKJ InChI            InChI                1.06  "InChI=1S/C11H7N3O3S/c15-10-7-8(13-11(16)14(10)17)12-9(18-7)6-4-2-1-3-5-6/h1-5,17H,(H,13,16)" 
A1AKJ InChIKey         InChI                1.06  YJJAOPVQZWSUDF-UHFFFAOYSA-N                                                                   
A1AKJ SMILES_CANONICAL CACTVS               3.385 "ON1C(=O)Nc2nc(sc2C1=O)c3ccccc3"                                                              
A1AKJ SMILES           CACTVS               3.385 "ON1C(=O)Nc2nc(sc2C1=O)c3ccccc3"                                                              
A1AKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc3c(s2)C(=O)N(C(=O)N3)O"                                                        
A1AKJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc3c(s2)C(=O)N(C(=O)N3)O"                                                        
# 
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 
A1AKJ "SYSTEMATIC NAME" ACDLabs              12.01 "6-hydroxy-2-phenyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione"  
A1AKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-oxidanyl-2-phenyl-4~{H}-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AKJ "Create component" 2024-04-04 RCSB 
A1AKJ "Initial release"  2025-04-09 RCSB 
# 
