data_A1D69
# 
_chem_comp.id                                    A1D69 
_chem_comp.name                                  "2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[3,2-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 Cl N3 O 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                        305.783 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D69 
_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        8YUA 
_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 
A1D69 C10  C1  C  0 1 Y N N N N N -17.482 -64.424 43.717 2.621  0.048  -1.691 C10  A1D69 1  
A1D69 C13  C2  C  0 1 Y N N N N N -18.023 -65.601 46.183 2.848  -0.527 1.011  C13  A1D69 2  
A1D69 C01  C3  C  0 1 Y N N N N N -16.018 -66.600 41.753 -1.431 1.013  -0.083 C01  A1D69 3  
A1D69 C02  C4  C  0 1 Y N N N N N -15.160 -66.767 40.695 -2.584 0.894  0.696  C02  A1D69 4  
A1D69 C04  C5  C  0 1 Y N N N N N -16.973 -66.965 39.287 -2.639 -1.369 0.186  C04  A1D69 5  
A1D69 C06  C6  C  0 1 Y N N N N N -17.364 -66.615 41.503 -0.924 -0.130 -0.723 C06  A1D69 6  
A1D69 C08  C7  C  0 1 N N N N N N -19.630 -66.941 42.391 0.091  0.136  -2.958 C08  A1D69 7  
A1D69 C09  C8  C  0 1 Y N N N N N -17.992 -65.711 43.789 1.481  -0.145 -0.922 C09  A1D69 8  
A1D69 C11  C9  C  0 1 Y N N N N N -17.248 -63.720 44.886 3.870  -0.047 -1.110 C11  A1D69 9  
A1D69 C12  C10 C  0 1 Y N N N N N -17.524 -64.310 46.118 3.986  -0.335 0.242  C12  A1D69 10 
A1D69 C14  C11 C  0 1 Y N N N N N -18.257 -66.303 45.015 1.598  -0.433 0.431  C14  A1D69 11 
A1D69 C16  C12 C  0 1 N N N N N N -16.895 -62.271 47.142 5.262  -0.728 2.211  C16  A1D69 12 
A1D69 C18  C13 C  0 1 Y N N N N N -13.788 -66.732 41.030 -2.975 2.115  1.268  C18  A1D69 13 
A1D69 C19  C14 C  0 1 Y N N N N N -13.532 -66.528 42.371 -2.208 3.156  0.983  C19  A1D69 14 
A1D69 N03  N1  N  0 1 Y N N N N N -15.666 -66.954 39.450 -3.152 -0.330 0.798  N03  A1D69 15 
A1D69 N05  N2  N  0 1 Y N N N N N -17.824 -66.824 40.285 -1.552 -1.288 -0.562 N05  A1D69 16 
A1D69 N07  N3  N  0 1 N N N N N N -18.272 -66.472 42.590 0.214  -0.049 -1.510 N07  A1D69 17 
A1D69 O15  O1  O  0 1 N N N N N N -17.286 -63.606 47.308 5.216  -0.428 0.814  O15  A1D69 18 
A1D69 S20  S1  S  0 1 Y N N N N N -15.074 -66.403 43.179 -0.880 2.682  -0.064 S20  A1D69 19 
A1D69 CL17 CL1 CL 0 0 N N N N N N -17.695 -67.204 37.687 -3.420 -2.909 0.360  CL17 A1D69 20 
A1D69 H101 H1  H  0 0 N N N N N N -17.269 -63.975 42.758 2.531  0.267  -2.745 H101 A1D69 21 
A1D69 H131 H2  H  0 0 N N N N N N -18.228 -66.056 47.141 2.939  -0.752 2.064  H131 A1D69 22 
A1D69 H081 H3  H  0 0 N N N N N N -20.216 -66.769 43.306 0.172  1.196  -3.197 H081 A1D69 23 
A1D69 H082 H4  H  0 0 N N N N N N -20.088 -66.393 41.554 0.887  -0.412 -3.464 H082 A1D69 24 
A1D69 H083 H5  H  0 0 N N N N N N -19.616 -68.017 42.162 -0.876 -0.239 -3.292 H083 A1D69 25 
A1D69 H111 H6  H  0 0 N N N N N N -16.852 -62.716 44.843 4.756  0.103  -1.708 H111 A1D69 26 
A1D69 H141 H7  H  0 0 N N N N N N -18.645 -67.310 45.057 0.712  -0.584 1.030  H141 A1D69 27 
A1D69 H162 H8  H  0 0 N N N N N N -16.734 -61.810 48.128 6.300  -0.773 2.539  H162 A1D69 28 
A1D69 H163 H9  H  0 0 N N N N N N -15.961 -62.232 46.562 4.739  0.051  2.766  H163 A1D69 29 
A1D69 H161 H10 H  0 0 N N N N N N -17.683 -61.722 46.605 4.781  -1.689 2.392  H161 A1D69 30 
A1D69 H181 H11 H  0 0 N N N N N N -13.004 -66.855 40.297 -3.847 2.200  1.899  H181 A1D69 31 
A1D69 H191 H12 H  0 0 N N N N N N -12.559 -66.459 42.834 -2.376 4.159  1.344  H191 A1D69 32 
# 
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 
A1D69 CL17 C04  SING N N 1  
A1D69 C04  N03  DOUB Y N 2  
A1D69 C04  N05  SING Y N 3  
A1D69 N03  C02  SING Y N 4  
A1D69 N05  C06  DOUB Y N 5  
A1D69 C02  C18  SING Y N 6  
A1D69 C02  C01  DOUB Y N 7  
A1D69 C18  C19  DOUB Y N 8  
A1D69 C06  C01  SING Y N 9  
A1D69 C06  N07  SING N N 10 
A1D69 C01  S20  SING Y N 11 
A1D69 C19  S20  SING Y N 12 
A1D69 C08  N07  SING N N 13 
A1D69 N07  C09  SING N N 14 
A1D69 C10  C09  DOUB Y N 15 
A1D69 C10  C11  SING Y N 16 
A1D69 C09  C14  SING Y N 17 
A1D69 C11  C12  DOUB Y N 18 
A1D69 C14  C13  DOUB Y N 19 
A1D69 C12  C13  SING Y N 20 
A1D69 C12  O15  SING N N 21 
A1D69 C16  O15  SING N N 22 
A1D69 C10  H101 SING N N 23 
A1D69 C13  H131 SING N N 24 
A1D69 C08  H081 SING N N 25 
A1D69 C08  H082 SING N N 26 
A1D69 C08  H083 SING N N 27 
A1D69 C11  H111 SING N N 28 
A1D69 C14  H141 SING N N 29 
A1D69 C16  H162 SING N N 30 
A1D69 C16  H163 SING N N 31 
A1D69 C16  H161 SING N N 32 
A1D69 C18  H181 SING N N 33 
A1D69 C19  H191 SING N N 34 
# 
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 
A1D69 InChI            InChI                1.06  "InChI=1S/C14H12ClN3OS/c1-18(9-3-5-10(19-2)6-4-9)13-12-11(7-8-20-12)16-14(15)17-13/h3-8H,1-2H3" 
A1D69 InChIKey         InChI                1.06  HORXFYJUOOLKSX-UHFFFAOYSA-N                                                                     
A1D69 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)N(C)c2nc(Cl)nc3ccsc23"                                                             
A1D69 SMILES           CACTVS               3.385 "COc1ccc(cc1)N(C)c2nc(Cl)nc3ccsc23"                                                             
A1D69 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccc(cc1)OC)c2c3c(ccs3)nc(n2)Cl"                                                           
A1D69 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1ccc(cc1)OC)c2c3c(ccs3)nc(n2)Cl"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1D69 
_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-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[3,2-d]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D69 "Create component" 2024-03-29 PDBC 
A1D69 "Initial release"  2024-06-05 RCSB 
# 
