data_A1D92
# 
_chem_comp.id                                    A1D92 
_chem_comp.name                                  4-azanyl-3-sulfanylidene-1,2,4-triazine-5,6-dione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H2 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-19 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        158.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D92 
_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        9ISG 
_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 
A1D92 C01  C1 C 0 1 N N N N N N 141.434 134.221 83.886 -0.956 -0.395 -0.004 C01  A1D92 1  
A1D92 C04  C2 C 0 1 N N N N N N 140.473 135.313 81.859 1.069  0.752  -0.011 C04  A1D92 2  
A1D92 C06  C3 C 0 1 N N N N N N 141.612 134.788 81.046 1.738  -0.586 0.000  C06  A1D92 3  
A1D92 N03  N1 N 0 1 N N N N N N 140.399 135.026 83.254 -0.285 0.773  -0.012 N03  A1D92 4  
A1D92 N08  N2 N 0 1 N N N N N N 142.637 133.990 81.678 0.955  -1.687 0.014  N08  A1D92 5  
A1D92 N09  N3 N 0 1 N N N N N N 142.560 133.702 83.080 -0.325 -1.577 0.012  N09  A1D92 6  
A1D92 N10  N4 N 0 1 N N N N N N 139.319 135.523 84.016 -0.960 1.960  -0.023 N10  A1D92 7  
A1D92 O05  O1 O 0 1 N N N N N N 139.634 135.967 81.341 1.714  1.780  -0.018 O05  A1D92 8  
A1D92 O07  O2 O 0 1 N N N N N N 141.671 135.027 79.889 2.948  -0.680 0.002  O07  A1D92 9  
A1D92 S02  S1 S 0 1 N N N N N N 141.355 133.896 85.447 -2.668 -0.368 -0.006 S02  A1D92 10 
A1D92 H102 H1 H 0 0 N N N N N N 139.420 135.232 84.967 -1.958 1.809  -0.022 H102 A1D92 11 
A1D92 H101 H2 H 0 0 N N N N N N 139.312 136.522 83.972 -0.683 2.541  0.754  H101 A1D92 12 
# 
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 
A1D92 O07 C06  DOUB N N 1  
A1D92 C06 N08  SING N N 2  
A1D92 C06 C04  SING N N 3  
A1D92 O05 C04  DOUB N N 4  
A1D92 N08 N09  DOUB N N 5  
A1D92 C04 N03  SING N N 6  
A1D92 N09 C01  SING N N 7  
A1D92 N03 C01  SING N N 8  
A1D92 N03 N10  SING N N 9  
A1D92 C01 S02  DOUB N N 10 
A1D92 N10 H102 SING N N 11 
A1D92 N10 H101 SING N N 12 
# 
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 
A1D92 InChI            InChI                1.06  "InChI=1S/C3H2N4O2S/c4-7-2(9)1(8)5-6-3(7)10/h4H2" 
A1D92 InChIKey         InChI                1.06  XSWNQPGETDYNIH-UHFFFAOYSA-N                       
A1D92 SMILES_CANONICAL CACTVS               3.385 "NN1C(=S)N=NC(=O)C1=O"                            
A1D92 SMILES           CACTVS               3.385 "NN1C(=S)N=NC(=O)C1=O"                            
A1D92 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1(=O)C(=O)N(C(=S)N=N1)N"                        
A1D92 SMILES           "OpenEye OEToolkits" 2.0.7 "C1(=O)C(=O)N(C(=S)N=N1)N"                        
# 
_pdbx_chem_comp_identifier.comp_id           A1D92 
_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        4-azanyl-3-sulfanylidene-1,2,4-triazine-5,6-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 
A1D92 "Create component" 2024-07-19 PDBC 
A1D92 "Initial release"  2025-07-23 RCSB 
# 
