data_A1D7A
# 
_chem_comp.id                                    A1D7A 
_chem_comp.name                                  "4-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl 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                     2024-03-29 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        346.791 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7A 
_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        8YU9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D7A C13  C1  C  0 1 Y N N N N N 17.830 -65.709 -43.152 -1.380 0.435  -0.183 C13  A1D7A 1  
A1D7A C15  C2  C  0 1 Y N N N N N 16.846 -63.670 -44.235 -3.099 -1.163 -0.654 C15  A1D7A 2  
A1D7A C17  C3  C  0 1 Y N N N N N 17.857 -65.346 -45.617 -3.676 0.970  0.298  C17  A1D7A 3  
A1D7A C21  C4  C  0 1 Y N N N N N 13.372 -66.464 -40.760 4.612  -0.178 -0.267 C21  A1D7A 4  
A1D7A C22  C5  C  0 1 Y N N N N N 13.203 -66.281 -42.126 4.675  1.117  -0.534 C22  A1D7A 5  
A1D7A C01  C6  C  0 1 Y N N N N N 15.731 -66.465 -41.378 2.327  0.270  -0.215 C01  A1D7A 6  
A1D7A C02  C7  C  0 1 Y N N N N N 14.730 -66.563 -40.335 3.322  -0.701 -0.083 C02  A1D7A 7  
A1D7A C04  C8  C  0 1 Y N N N N N 16.424 -66.830 -38.787 1.669  -2.274 0.332  C04  A1D7A 8  
A1D7A C06  C9  C  0 1 Y N N N N N 17.026 -66.594 -41.003 0.984  -0.109 -0.056 C06  A1D7A 9  
A1D7A C08  C10 C  0 1 N N N N N N 18.965 -67.634 -41.778 0.270  2.259  -0.313 C08  A1D7A 10 
A1D7A C09  C11 C  0 1 N N N N N N 19.272 -68.212 -43.191 -0.695 3.044  0.538  C09  A1D7A 11 
A1D7A C12  C12 C  0 1 Y N N N N N 18.167 -66.145 -44.418 -2.338 1.329  0.300  C12  A1D7A 12 
A1D7A C14  C13 C  0 1 Y N N N N N 17.167 -64.428 -43.113 -1.762 -0.807 -0.657 C14  A1D7A 13 
A1D7A C16  C14 C  0 1 Y N N N N N 17.191 -64.093 -45.523 -4.054 -0.277 -0.177 C16  A1D7A 14 
A1D7A C19  C15 C  0 1 N N N N N N 16.371 -61.964 -46.148 -5.688 -1.929 -0.682 C19  A1D7A 15 
A1D7A N03  N1  N  0 1 Y N N N N N 15.100 -66.736 -39.082 2.935  -1.968 0.192  N03  A1D7A 16 
A1D7A N05  N2  N  0 1 Y N N N N N 17.378 -66.747 -39.715 0.703  -1.379 0.213  N05  A1D7A 17 
A1D7A N07  N3  N  0 1 N N N N N N 18.110 -66.484 -41.930 -0.031 0.826  -0.180 N07  A1D7A 18 
A1D7A N11  N4  N  0 1 N N N N N N 18.856 -67.454 -44.404 -1.933 2.578  0.785  N11  A1D7A 19 
A1D7A O10  O1  O  0 1 N N N N N N 19.915 -69.213 -43.310 -0.351 4.109  1.006  O10  A1D7A 20 
A1D7A O18  O2  O  0 1 N N N N N N 16.857 -63.197 -46.625 -5.367 -0.631 -0.180 O18  A1D7A 21 
A1D7A S23  S1  S  0 1 Y N N N N N 14.888 -66.257 -42.852 3.067  1.822  -0.580 S23  A1D7A 22 
A1D7A CL20 CL1 CL 0 0 N N N N N N 16.956 -67.096 -37.059 1.242  -3.920 0.685  CL20 A1D7A 23 
A1D7A H151 H1  H  0 0 N N N N N N 16.319 -62.736 -44.109 -3.399 -2.132 -1.024 H151 A1D7A 24 
A1D7A H171 H2  H  0 0 N N N N N N 18.142 -65.721 -46.589 -4.421 1.657  0.670  H171 A1D7A 25 
A1D7A H211 H3  H  0 0 N N N N N N 12.541 -66.526 -40.073 5.496  -0.794 -0.200 H211 A1D7A 26 
A1D7A H221 H4  H  0 0 N N N N N N 12.268 -66.174 -42.655 5.590  1.666  -0.701 H221 A1D7A 27 
A1D7A H081 H5  H  0 0 N N N N N N 18.457 -68.396 -41.168 0.165  2.560  -1.355 H081 A1D7A 28 
A1D7A H082 H6  H  0 0 N N N N N N 19.903 -67.336 -41.287 1.290  2.450  0.021  H082 A1D7A 29 
A1D7A H141 H7  H  0 0 N N N N N N 16.901 -64.029 -42.145 -1.019 -1.496 -1.030 H141 A1D7A 30 
A1D7A H193 H8  H  0 0 N N N N N N 16.128 -61.311 -46.999 -5.361 -2.010 -1.719 H193 A1D7A 31 
A1D7A H191 H9  H  0 0 N N N N N N 15.466 -62.135 -45.547 -5.183 -2.686 -0.082 H191 A1D7A 32 
A1D7A H192 H10 H  0 0 N N N N N N 17.140 -61.483 -45.525 -6.766 -2.084 -0.628 H192 A1D7A 33 
A1D7A H111 H11 H  0 0 N N N N N N 19.061 -67.868 -45.291 -2.553 3.114  1.305  H111 A1D7A 34 
# 
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 
A1D7A O18 C19  SING N N 1  
A1D7A O18 C16  SING N N 2  
A1D7A C17 C16  DOUB Y N 3  
A1D7A C17 C12  SING Y N 4  
A1D7A C16 C15  SING Y N 5  
A1D7A C12 N11  SING N N 6  
A1D7A C12 C13  DOUB Y N 7  
A1D7A N11 C09  SING N N 8  
A1D7A C15 C14  DOUB Y N 9  
A1D7A O10 C09  DOUB N N 10 
A1D7A C09 C08  SING N N 11 
A1D7A C13 C14  SING Y N 12 
A1D7A C13 N07  SING N N 13 
A1D7A S23 C22  SING Y N 14 
A1D7A S23 C01  SING Y N 15 
A1D7A C22 C21  DOUB Y N 16 
A1D7A N07 C08  SING N N 17 
A1D7A N07 C06  SING N N 18 
A1D7A C01 C06  DOUB Y N 19 
A1D7A C01 C02  SING Y N 20 
A1D7A C06 N05  SING Y N 21 
A1D7A C21 C02  SING Y N 22 
A1D7A C02 N03  DOUB Y N 23 
A1D7A N05 C04  DOUB Y N 24 
A1D7A N03 C04  SING Y N 25 
A1D7A C04 CL20 SING N N 26 
A1D7A C15 H151 SING N N 27 
A1D7A C17 H171 SING N N 28 
A1D7A C21 H211 SING N N 29 
A1D7A C22 H221 SING N N 30 
A1D7A C08 H081 SING N N 31 
A1D7A C08 H082 SING N N 32 
A1D7A C14 H141 SING N N 33 
A1D7A C19 H193 SING N N 34 
A1D7A C19 H191 SING N N 35 
A1D7A C19 H192 SING N N 36 
A1D7A N11 H111 SING N N 37 
# 
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 
A1D7A InChI            InChI                1.06  "InChI=1S/C15H11ClN4O2S/c1-22-8-2-3-11-10(6-8)17-12(21)7-20(11)14-13-9(4-5-23-13)18-15(16)19-14/h2-6H,7H2,1H3,(H,17,21)" 
A1D7A InChIKey         InChI                1.06  IMWRGLVTHDEING-UHFFFAOYSA-N                                                                                              
A1D7A SMILES_CANONICAL CACTVS               3.385 "COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccsc34"                                                                                
A1D7A SMILES           CACTVS               3.385 "COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccsc34"                                                                                
A1D7A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)NC(=O)CN2c3c4c(ccs4)nc(n3)Cl"                                                                              
A1D7A SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc2c(c1)NC(=O)CN2c3c4c(ccs4)nc(n3)Cl"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1D7A 
_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-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-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 
A1D7A "Create component" 2024-03-29 PDBC 
A1D7A "Initial release"  2024-06-05 RCSB 
# 
