data_A1AN5
# 
_chem_comp.id                                    A1AN5 
_chem_comp.name                                  "7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        389.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AN5 
_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        7H1B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AN5 N1  N1  N 0 1 Y N N N N N 5.467  -14.848 15.410 -2.836 -1.711 0.533  N1  A1AN5 1  
A1AN5 C4  C1  C 0 1 Y N N N N N 6.037  -15.523 16.430 -2.698 -0.445 0.145  C4  A1AN5 2  
A1AN5 C5  C2  C 0 1 Y N N N N N 6.286  -14.551 14.397 -3.969 -2.139 1.053  C5  A1AN5 3  
A1AN5 C6  C3  C 0 1 Y N N N N N 8.133  -15.430 15.310 -4.954 -0.068 0.849  C6  A1AN5 4  
A1AN5 C7  C4  C 0 1 Y N N N N N 7.412  -15.814 16.444 -3.778 0.425  0.299  C7  A1AN5 5  
A1AN5 C8  C5  C 0 1 N N N N N N 9.366  -16.882 17.302 -4.900 2.447  -0.243 C8  A1AN5 6  
A1AN5 C10 C6  C 0 1 Y N N N N N 3.891  -14.324 18.635 0.914  -0.147 -0.566 C10 A1AN5 7  
A1AN5 C13 C7  C 0 1 Y N N N N N 3.954  -12.094 20.376 3.314  1.265  -0.600 C13 A1AN5 8  
A1AN5 C15 C8  C 0 1 Y N N N N N 4.559  -14.395 19.853 2.027  -0.637 0.086  C15 A1AN5 9  
A1AN5 C17 C9  C 0 1 N N N N N N 5.013  -10.851 22.293 5.545  1.863  0.431  C17 A1AN5 10 
A1AN5 O3  O1  O 0 1 N N N N N N 6.858  -13.545 21.897 4.700  -1.938 0.486  O3  A1AN5 11 
A1AN5 S   S1  S 0 1 N N N N N N 5.450  -13.548 22.192 4.588  -0.606 0.967  S   A1AN5 12 
A1AN5 O2  O2  O 0 1 N N N N N N 4.910  -14.708 22.845 4.286  -0.340 2.330  O2  A1AN5 13 
A1AN5 C16 C10 C 0 1 N N N N N N 5.059  -12.119 23.139 5.999  0.396  0.413  C16 A1AN5 14 
A1AN5 C18 C11 C 0 1 N N N N N N 3.885  -10.905 21.301 4.561  2.092  -0.702 C18 A1AN5 15 
A1AN5 C12 C12 C 0 1 Y N N N N N 3.310  -12.042 19.142 2.184  1.758  -1.250 C12 A1AN5 16 
A1AN5 C11 C13 C 0 1 Y N N N N N 3.278  -13.131 18.291 0.996  1.061  -1.234 C11 A1AN5 17 
A1AN5 C14 C14 C 0 1 Y N N N N N 4.591  -13.300 20.705 3.221  0.069  0.076  C14 A1AN5 18 
A1AN5 C3  C15 C 0 1 N N S N N N 3.896  -15.507 17.685 -0.377 -0.924 -0.555 C3  A1AN5 19 
A1AN5 C1  C16 C 0 1 N N N N N N 2.981  -16.656 18.164 -0.523 -1.689 -1.872 C1  A1AN5 20 
A1AN5 C2  C17 C 0 1 N N N N N N 1.582  -16.157 18.515 -1.834 -2.478 -1.860 C2  A1AN5 21 
A1AN5 C   C18 C 0 1 N N N N N N 2.898  -17.776 17.127 -0.533 -0.700 -3.039 C   A1AN5 22 
A1AN5 N   N2  N 0 1 N N N N N N 5.240  -15.997 17.412 -1.502 0.002  -0.401 N   A1AN5 23 
A1AN5 O   O3  O 0 1 N N N N N N 8.028  -16.382 17.530 -3.672 1.725  -0.082 O   A1AN5 24 
A1AN5 C9  C19 C 0 1 N N N N N N 10.167 -15.998 16.418 -5.796 2.148  0.966  C9  A1AN5 25 
A1AN5 O1  O4  O 0 1 N N N N N N 9.477  -15.648 15.203 -6.033 0.736  1.015  O1  A1AN5 26 
A1AN5 N2  N3  N 0 1 Y N N N N N 7.587  -14.820 14.272 -5.010 -1.347 1.212  N2  A1AN5 27 
A1AN5 H9  H1  H 0 1 N N N N N N 5.835  -14.023 13.570 -4.048 -3.172 1.357  H9  A1AN5 28 
A1AN5 H10 H2  H 0 1 N N N N N N 9.879  -16.968 18.271 -4.694 3.516  -0.293 H10 A1AN5 29 
A1AN5 H11 H3  H 0 1 N N N N N N 9.295  -17.875 16.835 -5.398 2.125  -1.158 H11 A1AN5 30 
A1AN5 H16 H4  H 0 1 N N N N N N 5.057  -15.310 20.138 1.968  -1.580 0.609  H16 A1AN5 31 
A1AN5 H19 H5  H 0 1 N N N N N N 4.870  -9.983  22.953 5.062  2.083  1.383  H19 A1AN5 32 
A1AN5 H20 H6  H 0 1 N N N N N N 5.964  -10.746 21.751 6.410  2.514  0.302  H20 A1AN5 33 
A1AN5 H18 H7  H 0 1 N N N N N N 4.075  -12.266 23.608 6.286  0.108  -0.599 H18 A1AN5 34 
A1AN5 H17 H8  H 0 1 N N N N N N 5.823  -11.994 23.920 6.841  0.259  1.092  H17 A1AN5 35 
A1AN5 H21 H9  H 0 1 N N N N N N 2.936  -10.950 21.855 5.056  1.859  -1.645 H21 A1AN5 36 
A1AN5 H22 H10 H 0 1 N N N N N N 3.912  -9.989  20.693 4.280  3.145  -0.712 H22 A1AN5 37 
A1AN5 H15 H11 H 0 1 N N N N N N 2.823  -11.126 18.842 2.240  2.701  -1.774 H15 A1AN5 38 
A1AN5 H14 H12 H 0 1 N N N N N N 2.767  -13.050 17.343 0.130  1.457  -1.743 H14 A1AN5 39 
A1AN5 H   H13 H 0 1 N N N N N N 3.475  -15.151 16.733 -0.370 -1.629 0.276  H   A1AN5 40 
A1AN5 H4  H14 H 0 1 N N N N N N 3.427  -17.077 19.077 0.315  -2.378 -1.986 H4  A1AN5 41 
A1AN5 H5  H15 H 0 1 N N N N N N 1.656  -15.352 19.261 -1.938 -3.023 -2.799 H5  A1AN5 42 
A1AN5 H6  H16 H 0 1 N N N N N N 1.092  -15.772 17.608 -1.826 -3.183 -1.029 H6  A1AN5 43 
A1AN5 H7  H17 H 0 1 N N N N N N 0.990  -16.987 18.928 -2.671 -1.790 -1.746 H7  A1AN5 44 
A1AN5 H1  H18 H 0 1 N N N N N N 3.912  -18.126 16.883 0.401  -0.138 -3.047 H1  A1AN5 45 
A1AN5 H3  H19 H 0 1 N N N N N N 2.310  -18.611 17.536 -0.637 -1.245 -3.977 H3  A1AN5 46 
A1AN5 H2  H20 H 0 1 N N N N N N 2.412  -17.397 16.216 -1.370 -0.011 -2.924 H2  A1AN5 47 
A1AN5 H8  H21 H 0 1 N N N N N N 5.752  -15.868 18.261 -1.412 0.926  -0.680 H8  A1AN5 48 
A1AN5 H13 H22 H 0 1 N N N N N N 10.403 -15.074 16.966 -5.297 2.468  1.881  H13 A1AN5 49 
A1AN5 H12 H23 H 0 1 N N N N N N 11.100 -16.517 16.155 -6.743 2.676  0.861  H12 A1AN5 50 
# 
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 
A1AN5 C   C1  SING N N 1  
A1AN5 C2  C1  SING N N 2  
A1AN5 C1  C3  SING N N 3  
A1AN5 N   C3  SING N N 4  
A1AN5 C4  N   SING N N 5  
A1AN5 C4  N1  DOUB Y N 6  
A1AN5 N1  C5  SING Y N 7  
A1AN5 C5  N2  DOUB Y N 8  
A1AN5 N2  C6  SING Y N 9  
A1AN5 C6  C7  DOUB Y N 10 
A1AN5 C7  C4  SING Y N 11 
A1AN5 O   C7  SING N N 12 
A1AN5 C8  O   SING N N 13 
A1AN5 C9  C8  SING N N 14 
A1AN5 O1  C9  SING N N 15 
A1AN5 C6  O1  SING N N 16 
A1AN5 C3  C10 SING N N 17 
A1AN5 C10 C11 DOUB Y N 18 
A1AN5 C11 C12 SING Y N 19 
A1AN5 C12 C13 DOUB Y N 20 
A1AN5 C13 C14 SING Y N 21 
A1AN5 C15 C14 DOUB Y N 22 
A1AN5 C10 C15 SING Y N 23 
A1AN5 C14 S   SING N N 24 
A1AN5 O2  S   DOUB N N 25 
A1AN5 S   O3  DOUB N N 26 
A1AN5 C16 S   SING N N 27 
A1AN5 C17 C16 SING N N 28 
A1AN5 C18 C17 SING N N 29 
A1AN5 C13 C18 SING N N 30 
A1AN5 C5  H9  SING N N 31 
A1AN5 C8  H10 SING N N 32 
A1AN5 C8  H11 SING N N 33 
A1AN5 C15 H16 SING N N 34 
A1AN5 C17 H19 SING N N 35 
A1AN5 C17 H20 SING N N 36 
A1AN5 C16 H18 SING N N 37 
A1AN5 C16 H17 SING N N 38 
A1AN5 C18 H21 SING N N 39 
A1AN5 C18 H22 SING N N 40 
A1AN5 C12 H15 SING N N 41 
A1AN5 C11 H14 SING N N 42 
A1AN5 C3  H   SING N N 43 
A1AN5 C1  H4  SING N N 44 
A1AN5 C2  H5  SING N N 45 
A1AN5 C2  H6  SING N N 46 
A1AN5 C2  H7  SING N N 47 
A1AN5 C   H1  SING N N 48 
A1AN5 C   H3  SING N N 49 
A1AN5 C   H2  SING N N 50 
A1AN5 N   H8  SING N N 51 
A1AN5 C9  H13 SING N N 52 
A1AN5 C9  H12 SING N N 53 
# 
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 
A1AN5 SMILES           ACDLabs              12.01 "CC(C)C(Nc1ncnc2OCCOc21)c1ccc2CCCS(=O)(=O)c2c1"                                                                                                                    
A1AN5 InChI            InChI                1.06  "InChI=1S/C19H23N3O4S/c1-12(2)16(22-18-17-19(21-11-20-18)26-8-7-25-17)14-6-5-13-4-3-9-27(23,24)15(13)10-14/h5-6,10-12,16H,3-4,7-9H2,1-2H3,(H,20,21,22)/t16-/m0/s1" 
A1AN5 InChIKey         InChI                1.06  PIXRXRGTMYVVJI-INIZCTEOSA-N                                                                                                                                        
A1AN5 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3"                                                                                                              
A1AN5 SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2OCCOc12)c3ccc4CCC[S](=O)(=O)c4c3"                                                                                                               
A1AN5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)OCCO4"                                                                                                           
A1AN5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(ncn3)OCCO4"                                                                                                                
# 
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 
A1AN5 "SYSTEMATIC NAME" ACDLabs              12.01 "7-{(1S)-1-[(6,7-dihydro[1,4]dioxino[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione"           
A1AN5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-6,7-dihydro-[1,4]dioxino[2,3-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 
A1AN5 "Create component" 2024-04-18 RCSB 
A1AN5 "Initial release"  2024-05-15 RCSB 
# 
