data_A1IR5
# 
_chem_comp.id                                    A1IR5 
_chem_comp.name                                  "2-sulfanyl-3~{H}-thieno[2,3-d]pyrimidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H4 N2 O S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-16 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        184.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IR5 
_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        9H2W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IR5 C10  C1 C 0 1 Y N N N N N -23.597 23.542 -25.148 3.117  -0.118 0.004  C10  A1IR5 1  
A1IR5 C02  C2 C 0 1 N N N N N N -24.822 27.110 -24.400 -0.157 1.631  -0.001 C02  A1IR5 2  
A1IR5 C04  C3 C 0 1 N N N N N N -24.098 28.214 -26.485 -1.634 -0.200 0.002  C04  A1IR5 3  
A1IR5 C07  C4 C 0 1 Y N N N N N -23.710 25.950 -26.144 0.643  -0.650 0.002  C07  A1IR5 4  
A1IR5 C08  C5 C 0 1 Y N N N N N -24.268 25.819 -24.904 0.934  0.712  -0.003 C08  A1IR5 5  
A1IR5 C09  C6 C 0 1 Y N N N N N -24.192 24.462 -24.347 2.364  0.965  0.003  C09  A1IR5 6  
A1IR5 N03  N1 N 0 1 N N N N N N -24.728 28.336 -25.225 -1.415 1.148  0.004  N03  A1IR5 7  
A1IR5 N06  N2 N 0 1 N N N N N N -23.610 27.093 -26.938 -0.642 -1.057 -0.001 N06  A1IR5 8  
A1IR5 O01  O1 O 0 1 N N N N N N -25.373 27.247 -23.313 0.044  2.833  -0.004 O01  A1IR5 9  
A1IR5 S05  S1 S 0 1 N N N N N N -24.004 29.851 -27.502 -3.290 -0.801 -0.000 S05  A1IR5 10 
A1IR5 S11  S2 S 0 1 Y N N N N N -23.092 24.320 -26.621 2.139  -1.574 -0.002 S11  A1IR5 11 
A1IR5 H101 H1 H 0 0 N N N N N N -23.459 22.498 -24.910 4.196  -0.109 0.004  H101 A1IR5 12 
A1IR5 H091 H2 H 0 0 N N N N N N -24.581 24.214 -23.371 2.779  1.962  0.006  H091 A1IR5 13 
A1IR5 H031 H3 H 0 0 N N N N N N -25.093 29.210 -24.906 -2.168 1.759  0.005  H031 A1IR5 14 
A1IR5 H051 H4 H 0 0 N N N N N N -23.392 29.464 -28.582 -3.047 -2.190 -0.005 H051 A1IR5 15 
# 
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 
A1IR5 O01 C02  DOUB N N 1  
A1IR5 C02 C08  SING N N 2  
A1IR5 C02 N03  SING N N 3  
A1IR5 N03 C04  SING N N 4  
A1IR5 C04 S05  SING N N 5  
A1IR5 C04 N06  DOUB N N 6  
A1IR5 N06 C07  SING N N 7  
A1IR5 C07 S11  SING Y N 8  
A1IR5 C07 C08  DOUB Y N 9  
A1IR5 C08 C09  SING Y N 10 
A1IR5 C09 C10  DOUB Y N 11 
A1IR5 C10 S11  SING Y N 12 
A1IR5 C10 H101 SING N N 13 
A1IR5 C09 H091 SING N N 14 
A1IR5 N03 H031 SING N N 15 
A1IR5 S05 H051 SING N N 16 
# 
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 
A1IR5 InChI            InChI                1.06  "InChI=1S/C6H4N2OS2/c9-4-3-1-2-11-5(3)8-6(10)7-4/h1-2H,(H2,7,8,9,10)" 
A1IR5 InChIKey         InChI                1.06  SJFBCDCLMGDIRN-UHFFFAOYSA-N                                           
A1IR5 SMILES_CANONICAL CACTVS               3.385 "SC1=Nc2sccc2C(=O)N1"                                                 
A1IR5 SMILES           CACTVS               3.385 "SC1=Nc2sccc2C(=O)N1"                                                 
A1IR5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1csc2c1C(=O)NC(=N2)S"                                               
A1IR5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1csc2c1C(=O)NC(=N2)S"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IR5 
_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        "2-sulfanyl-3~{H}-thieno[2,3-d]pyrimidin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IR5 "Create component" 2024-10-16 PDBE 
A1IR5 "Initial release"  2025-08-27 RCSB 
# 
