data_A1A5J
# 
_chem_comp.id                                    A1A5J 
_chem_comp.name                                  "2-[2-(6-methyl-4-oxothieno[2,3-d][1,2,3]triazin-3(4H)-yl)ethyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 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                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        376.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5J 
_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        7HCL 
_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 
A1A5J N2  N1  N 0 1 N N N N N N 14.862 0.721  0.093  -2.223 -1.690 -0.515 N2  A1A5J 1  
A1A5J C3  C1  C 0 1 Y N N N N N 14.993 1.972  4.072  -4.913 1.431  0.074  C3  A1A5J 2  
A1A5J C6  C2  C 0 1 N N N N N N 14.217 -1.617 0.600  -0.226 -0.235 -0.746 C6  A1A5J 3  
A1A5J C9  C3  C 0 1 Y N N N N N 10.887 0.105  -2.179 4.052  1.017  0.044  C9  A1A5J 4  
A1A5J C12 C4  C 0 1 Y N N N N N 9.209  2.271  -2.756 6.767  0.460  -0.332 C12 A1A5J 5  
A1A5J C14 C5  C 0 1 Y N N N N N 10.474 0.941  -1.108 4.536  -0.297 0.017  C14 A1A5J 6  
A1A5J C1  C6  C 0 1 N N N N N N 15.548 4.249  5.243  -7.368 1.717  0.472  C1  A1A5J 7  
A1A5J C10 C7  C 0 1 Y N N N N N 10.488 0.323  -3.501 4.985  2.056  -0.120 C10 A1A5J 8  
A1A5J C11 C8  C 0 1 Y N N N N N 9.641  1.419  -3.790 6.319  1.769  -0.304 C11 A1A5J 9  
A1A5J C13 C9  C 0 1 Y N N N N N 9.638  2.025  -1.426 5.861  -0.577 -0.166 C13 A1A5J 10 
A1A5J C15 C10 C 0 1 N N N N N N 14.550 0.032  2.417  -2.456 0.670  -0.350 C15 A1A5J 11 
A1A5J C2  C11 C 0 1 Y N N N N N 15.345 3.297  4.092  -6.117 0.910  0.233  C2  A1A5J 12 
A1A5J C4  C12 C 0 1 Y N N N N N 14.898 1.398  2.736  -3.857 0.463  -0.143 C4  A1A5J 13 
A1A5J C5  C13 C 0 1 Y N N N N N 15.189 2.293  1.733  -4.333 -0.844 -0.141 C5  A1A5J 14 
A1A5J C7  C14 C 0 1 N N N N N N 12.766 -1.818 0.709  0.496  -0.253 0.602  C7  A1A5J 15 
A1A5J C8  C15 C 0 1 N N N N N N 11.814 -0.994 -1.582 2.599  1.077  0.253  C8  A1A5J 16 
A1A5J N1  N2  N 0 1 N N N N N N 15.133 1.864  0.387  -3.479 -1.872 -0.329 N1  A1A5J 17 
A1A5J N3  N3  N 0 1 N N N N N N 14.571 -0.250 1.033  -1.665 -0.407 -0.531 N3  A1A5J 18 
A1A5J N4  N4  N 0 1 N N N N N N 11.994 -0.881 -0.208 1.935  -0.080 0.387  N4  A1A5J 19 
A1A5J O1  O1  O 0 1 N N N N N N 12.281 -1.872 -2.334 2.017  2.143  0.303  O1  A1A5J 20 
A1A5J O2  O2  O 0 1 N N N N N N 10.168 -0.105 1.321  3.200  -1.905 1.534  O2  A1A5J 21 
A1A5J O3  O3  O 0 1 N N N N N N 12.044 1.429  0.942  2.839  -1.987 -0.951 O3  A1A5J 22 
A1A5J O4  O4  O 0 1 N N N N N N 14.225 -0.844 3.239  -1.987 1.795  -0.361 O4  A1A5J 23 
A1A5J S1  S1  S 0 1 N N N N N N 11.146 0.446  0.463  3.086  -1.286 0.260  S1  A1A5J 24 
A1A5J S2  S2  S 0 1 Y N N N N N 15.539 3.812  2.385  -6.072 -0.839 0.131  S2  A1A5J 25 
A1A5J H4  H1  H 0 1 N N N N N N 14.802 1.402  4.970  -4.730 2.494  0.103  H4  A1A5J 26 
A1A5J H6  H2  H 0 1 N N N N N N 14.735 -2.347 1.239  -0.045 0.718  -1.243 H6  A1A5J 27 
A1A5J H5  H3  H 0 1 N N N N N N 14.527 -1.760 -0.446 0.148  -1.047 -1.370 H5  A1A5J 28 
A1A5J H11 H4  H 0 1 N N N N N N 8.557  3.104  -2.973 7.816  0.248  -0.478 H11 A1A5J 29 
A1A5J H3  H5  H 0 1 N N N N N N 15.817 5.242  4.855  -7.827 1.966  -0.485 H3  A1A5J 30 
A1A5J H2  H6  H 0 1 N N N N N N 14.618 4.323  5.826  -8.068 1.133  1.070  H2  A1A5J 31 
A1A5J H1  H7  H 0 1 N N N N N N 16.357 3.876  5.889  -7.113 2.634  1.003  H1  A1A5J 32 
A1A5J H9  H8  H 0 1 N N N N N N 10.821 -0.335 -4.290 4.654  3.083  -0.101 H9  A1A5J 33 
A1A5J H10 H9  H 0 1 N N N N N N 9.325  1.602  -4.806 7.024  2.577  -0.429 H10 A1A5J 34 
A1A5J H12 H10 H 0 1 N N N N N N 9.314  2.688  -0.638 6.201  -1.602 -0.186 H12 A1A5J 35 
A1A5J H8  H11 H 0 1 N N N N N N 12.458 -1.632 1.749  0.122  0.559  1.226  H8  A1A5J 36 
A1A5J H7  H12 H 0 1 N N N N N N 12.529 -2.857 0.437  0.315  -1.206 1.099  H7  A1A5J 37 
# 
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 
A1A5J C11 C10 DOUB Y N 1  
A1A5J C11 C12 SING Y N 2  
A1A5J C10 C9  SING Y N 3  
A1A5J C12 C13 DOUB Y N 4  
A1A5J O1  C8  DOUB N N 5  
A1A5J C9  C8  SING N N 6  
A1A5J C9  C14 DOUB Y N 7  
A1A5J C8  N4  SING N N 8  
A1A5J C13 C14 SING Y N 9  
A1A5J C14 S1  SING N N 10 
A1A5J N4  S1  SING N N 11 
A1A5J N4  C7  SING N N 12 
A1A5J N2  N1  DOUB N N 13 
A1A5J N2  N3  SING N N 14 
A1A5J N1  C5  SING N N 15 
A1A5J S1  O3  DOUB N N 16 
A1A5J S1  O2  DOUB N N 17 
A1A5J C6  C7  SING N N 18 
A1A5J C6  N3  SING N N 19 
A1A5J N3  C15 SING N N 20 
A1A5J C5  S2  SING Y N 21 
A1A5J C5  C4  DOUB Y N 22 
A1A5J S2  C2  SING Y N 23 
A1A5J C15 C4  SING N N 24 
A1A5J C15 O4  DOUB N N 25 
A1A5J C4  C3  SING Y N 26 
A1A5J C3  C2  DOUB Y N 27 
A1A5J C2  C1  SING N N 28 
A1A5J C3  H4  SING N N 29 
A1A5J C6  H6  SING N N 30 
A1A5J C6  H5  SING N N 31 
A1A5J C12 H11 SING N N 32 
A1A5J C1  H3  SING N N 33 
A1A5J C1  H2  SING N N 34 
A1A5J C1  H1  SING N N 35 
A1A5J C10 H9  SING N N 36 
A1A5J C11 H10 SING N N 37 
A1A5J C13 H12 SING N N 38 
A1A5J C7  H8  SING N N 39 
A1A5J C7  H7  SING N N 40 
# 
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 
A1A5J SMILES           ACDLabs              14.52   "O=C1c2ccccc2S(=O)(=O)N1CCN1N=Nc2sc(C)cc2C1=O"                                                                          
A1A5J InChI            InChI                1.06    "InChI=1S/C15H12N4O4S2/c1-9-8-11-13(24-9)16-17-18(14(11)20)6-7-19-15(21)10-4-2-3-5-12(10)25(19,22)23/h2-5,8H,6-7H2,1H3" 
A1A5J InChIKey         InChI                1.06    KWYMAPXXHVBENA-UHFFFAOYSA-N                                                                                             
A1A5J SMILES_CANONICAL CACTVS               3.385   "Cc1sc2N=NN(CCN3C(=O)c4ccccc4[S]3(=O)=O)C(=O)c2c1"                                                                      
A1A5J SMILES           CACTVS               3.385   "Cc1sc2N=NN(CCN3C(=O)c4ccccc4[S]3(=O)=O)C(=O)c2c1"                                                                      
A1A5J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(s1)N=NN(C2=O)CCN3C(=O)c4ccccc4S3(=O)=O"                                                                        
A1A5J SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(s1)N=NN(C2=O)CCN3C(=O)c4ccccc4S3(=O)=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 
A1A5J "SYSTEMATIC NAME" ACDLabs              14.52   "2-[2-(6-methyl-4-oxothieno[2,3-d][1,2,3]triazin-3(4H)-yl)ethyl]-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione" 
A1A5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-methyl-3-[2-[1,1,3-tris(oxidanylidene)-1,2-benzothiazol-2-yl]ethyl]thieno[2,3-d][1,2,3]triazin-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 
A1A5J "Create component" 2024-09-09 RCSB 
A1A5J "Initial release"  2025-06-11 RCSB 
# 
