data_A1D8I
# 
_chem_comp.id                                    A1D8I 
_chem_comp.name                                  "~{N},2-dimethyl-~{N}-(1-methylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-27 
_chem_comp.pdbx_modified_date                    2024-06-21 
_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                        308.401 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8I 
_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        8ZB8 
_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 
A1D8I C10 C1  C 0 1 Y N N N N N 17.215 -63.377 -44.973 2.116  -0.135 1.328  C10 A1D8I 1  
A1D8I C11 C2  C 0 1 Y N N N N N 17.364 -63.911 -46.273 3.299  -0.052 0.599  C11 A1D8I 2  
A1D8I C12 C3  C 0 1 Y N N N N N 17.792 -65.191 -46.417 3.249  0.274  -0.768 C12 A1D8I 3  
A1D8I C13 C4  C 0 1 Y N N N N N 18.097 -65.961 -45.255 2.019  0.511  -1.385 C13 A1D8I 4  
A1D8I C14 C5  C 0 1 Y N N N N N 17.845 -65.426 -47.815 4.638  0.280  -1.234 C14 A1D8I 5  
A1D8I C15 C6  C 0 1 Y N N N N N 17.446 -64.266 -48.433 5.408  -0.026 -0.178 C15 A1D8I 6  
A1D8I C17 C7  C 0 1 N N N N N N 16.705 -62.042 -47.742 5.126  -0.578 2.258  C17 A1D8I 7  
A1D8I C18 C8  C 0 1 N N N N N N 19.654 -66.617 -42.548 -0.451 0.896  -2.701 C18 A1D8I 8  
A1D8I C20 C9  C 0 1 Y N N N N N 13.596 -66.279 -42.497 -3.302 -2.757 0.211  C20 A1D8I 9  
A1D8I C21 C10 C 0 1 Y N N N N N 13.766 -66.361 -41.071 -3.947 -1.743 0.766  C21 A1D8I 10 
A1D8I C22 C11 C 0 1 N N N N N N 17.718 -66.532 -38.054 -3.648 3.149  1.207  C22 A1D8I 11 
A1D8I C02 C12 C 0 1 Y N N N N N 17.053 -66.450 -39.403 -3.134 1.827  0.698  C02 A1D8I 12 
A1D8I C04 C13 C 0 1 Y N N N N N 15.218 -66.381 -40.776 -3.382 -0.474 0.561  C04 A1D8I 13 
A1D8I C05 C14 C 0 1 Y N N N N N 16.034 -66.317 -41.872 -2.217 -0.526 -0.209 C05 A1D8I 14 
A1D8I C06 C15 C 0 1 Y N N N N N 17.402 -66.330 -41.673 -1.541 0.670  -0.496 C06 A1D8I 15 
A1D8I C08 C16 C 0 1 Y N N N N N 17.961 -65.447 -43.970 0.855  0.423  -0.644 C08 A1D8I 16 
A1D8I C09 C17 C 0 1 Y N N N N N 17.520 -64.133 -43.843 0.909  0.101  0.711  C09 A1D8I 17 
A1D8I N01 N1  N 0 1 Y N N N N N 17.866 -66.403 -40.439 -2.030 1.812  -0.027 N01 A1D8I 18 
A1D8I N03 N2  N 0 1 Y N N N N N 15.740 -66.450 -39.521 -3.799 0.738  0.992  N03 A1D8I 19 
A1D8I N07 N3  N 0 1 N N N N N N 18.277 -66.267 -42.805 -0.382 0.660  -1.257 N07 A1D8I 20 
A1D8I N16 N4  N 0 1 Y N N N N N 17.173 -63.382 -47.492 4.627  -0.228 0.926  N16 A1D8I 21 
A1D8I S19 S1  S 0 1 Y N N N N N 15.120 -66.244 -43.278 -1.874 -2.195 -0.642 S19 A1D8I 22 
A1D8I H1  H1  H 0 1 N N N N N N 16.858 -62.365 -44.853 2.146  -0.389 2.377  H1  A1D8I 23 
A1D8I H2  H2  H 0 1 N N N N N N 18.445 -66.976 -45.377 1.977  0.762  -2.435 H2  A1D8I 24 
A1D8I H3  H3  H 0 1 N N N N N N 18.143 -66.343 -48.301 4.977  0.491  -2.237 H3  A1D8I 25 
A1D8I H4  H4  H 0 1 N N N N N N 17.369 -64.106 -49.498 6.485  -0.101 -0.198 H4  A1D8I 26 
A1D8I H5  H5  H 0 1 N N N N N N 16.557 -61.520 -46.785 5.324  0.333  2.823  H5  A1D8I 27 
A1D8I H6  H6  H 0 1 N N N N N N 17.450 -61.500 -48.344 4.379  -1.175 2.781  H6  A1D8I 28 
A1D8I H7  H7  H 0 1 N N N N N N 15.751 -62.083 -48.289 6.047  -1.153 2.161  H7  A1D8I 29 
A1D8I H8  H8  H 0 1 N N N N N N 19.713 -67.233 -41.638 -0.486 -0.059 -3.224 H8  A1D8I 30 
A1D8I H9  H9  H 0 1 N N N N N N 20.053 -67.185 -43.401 -1.347 1.471  -2.932 H9  A1D8I 31 
A1D8I H10 H10 H 0 1 N N N N N N 20.245 -65.700 -42.409 0.430  1.454  -3.020 H10 A1D8I 32 
A1D8I H11 H11 H 0 1 N N N N N N 12.643 -66.244 -43.003 -3.610 -3.790 0.278  H11 A1D8I 33 
A1D8I H12 H12 H 0 1 N N N N N N 12.972 -66.401 -40.341 -4.851 -1.882 1.339  H12 A1D8I 34 
A1D8I H13 H13 H 0 1 N N N N N N 18.810 -66.538 -38.183 -4.331 3.579  0.476  H13 A1D8I 35 
A1D8I H14 H14 H 0 1 N N N N N N 17.425 -65.662 -37.448 -4.174 2.996  2.150  H14 A1D8I 36 
A1D8I H15 H15 H 0 1 N N N N N N 17.404 -67.456 -37.546 -2.810 3.828  1.365  H15 A1D8I 37 
A1D8I H16 H16 H 0 1 N N N N N N 17.413 -63.696 -42.861 -0.006 0.030  1.281  H16 A1D8I 38 
# 
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 
A1D8I C15 C14 DOUB Y N 1  
A1D8I C15 N16 SING Y N 2  
A1D8I C14 C12 SING Y N 3  
A1D8I C17 N16 SING N N 4  
A1D8I N16 C11 SING Y N 5  
A1D8I C12 C11 DOUB Y N 6  
A1D8I C12 C13 SING Y N 7  
A1D8I C11 C10 SING Y N 8  
A1D8I C13 C08 DOUB Y N 9  
A1D8I C10 C09 DOUB Y N 10 
A1D8I C08 C09 SING Y N 11 
A1D8I C08 N07 SING N N 12 
A1D8I S19 C20 SING Y N 13 
A1D8I S19 C05 SING Y N 14 
A1D8I N07 C18 SING N N 15 
A1D8I N07 C06 SING N N 16 
A1D8I C20 C21 DOUB Y N 17 
A1D8I C05 C06 DOUB Y N 18 
A1D8I C05 C04 SING Y N 19 
A1D8I C06 N01 SING Y N 20 
A1D8I C21 C04 SING Y N 21 
A1D8I C04 N03 DOUB Y N 22 
A1D8I N01 C02 DOUB Y N 23 
A1D8I N03 C02 SING Y N 24 
A1D8I C02 C22 SING N N 25 
A1D8I C10 H1  SING N N 26 
A1D8I C13 H2  SING N N 27 
A1D8I C14 H3  SING N N 28 
A1D8I C15 H4  SING N N 29 
A1D8I C17 H5  SING N N 30 
A1D8I C17 H6  SING N N 31 
A1D8I C17 H7  SING N N 32 
A1D8I C18 H8  SING N N 33 
A1D8I C18 H9  SING N N 34 
A1D8I C18 H10 SING N N 35 
A1D8I C20 H11 SING N N 36 
A1D8I C21 H12 SING N N 37 
A1D8I C22 H13 SING N N 38 
A1D8I C22 H14 SING N N 39 
A1D8I C22 H15 SING N N 40 
A1D8I C09 H16 SING N N 41 
# 
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 
A1D8I InChI            InChI                1.06  "InChI=1S/C17H16N4S/c1-11-18-14-7-9-22-16(14)17(19-11)21(3)13-4-5-15-12(10-13)6-8-20(15)2/h4-10H,1-3H3" 
A1D8I InChIKey         InChI                1.06  WTDOSEGYWYJIAO-UHFFFAOYSA-N                                                                             
A1D8I SMILES_CANONICAL CACTVS               3.385 "Cn1ccc2cc(ccc12)N(C)c3nc(C)nc4ccsc34"                                                                  
A1D8I SMILES           CACTVS               3.385 "Cn1ccc2cc(ccc12)N(C)c3nc(C)nc4ccsc34"                                                                  
A1D8I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2ccsc2c(n1)N(C)c3ccc4c(c3)ccn4C"                                                                  
A1D8I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc2ccsc2c(n1)N(C)c3ccc4c(c3)ccn4C"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1D8I 
_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        "~{N},2-dimethyl-~{N}-(1-methylindol-5-yl)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 
A1D8I "Create component" 2024-05-27 PDBC 
A1D8I "Initial release"  2024-06-26 RCSB 
# 
