data_A1ANW
# 
_chem_comp.id                                    A1ANW 
_chem_comp.name                                  "7-[(1R)-1-{[(6M)-6-(2,5-dihydrofuran-3-yl)-7H-pyrrolo[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                               "C23 H26 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-17 
_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                        438.543 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANW 
_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        7H11 
_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 
A1ANW N1  N1  N 0 1 Y N N N N N 8.784  -8.421  15.607 -1.398 -2.709 0.654  N1  A1ANW 1  
A1ANW N3  N2  N 0 1 Y N N N N N 4.927  -9.631  15.225 -4.994 -0.845 0.914  N3  A1ANW 2  
A1ANW C4  C1  C 0 1 Y N N N N N 8.385  -9.176  14.564 -1.564 -1.470 0.200  C4  A1ANW 3  
A1ANW C5  C2  C 0 1 Y N N N N N 7.861  -8.127  16.533 -2.399 -3.372 1.205  C5  A1ANW 4  
A1ANW C6  C3  C 0 1 Y N N N N N 6.194  -9.180  15.496 -3.871 -1.628 0.914  C6  A1ANW 5  
A1ANW C7  C4  C 0 1 Y N N N N N 4.952  -10.334 14.032 -4.714 0.378  0.341  C7  A1ANW 6  
A1ANW C8  C5  C 0 1 N N N N N N 3.815  -10.961 13.441 -5.676 1.478  0.169  C8  A1ANW 7  
A1ANW C10 C6  C 0 1 N N N N N N 2.481  -12.125 11.952 -6.804 3.484  0.295  C10 A1ANW 8  
A1ANW C13 C7  C 0 1 Y N N N N N 7.036  -9.587  14.453 -2.835 -0.881 0.320  C13 A1ANW 9  
A1ANW C15 C8  C 0 1 Y N N N N N 11.134 -6.625  12.824 1.657  0.809  -1.282 C15 A1ANW 10 
A1ANW C17 C9  C 0 1 Y N N N N N 10.637 -5.722  10.627 3.849  1.606  -0.668 C17 A1ANW 11 
A1ANW C20 C10 C 0 1 N N N N N N 9.783  -5.865  7.780  6.671  1.452  0.330  C20 A1ANW 12 
A1ANW C21 C11 C 0 1 N N N N N N 9.686  -4.579  8.584  5.876  2.767  0.304  C21 A1ANW 13 
A1ANW C22 C12 C 0 1 N N N N N N 10.759 -4.575  9.652  4.856  2.708  -0.819 C22 A1ANW 14 
A1ANW O2  O1  O 0 1 N N N N N N 7.956  -7.284  9.001  5.970  -1.121 0.514  O2  A1ANW 15 
A1ANW S   S1  S 0 1 N N N N N N 9.377  -7.254  8.774  5.547  0.164  0.949  S   A1ANW 16 
A1ANW O1  O2  O 0 1 N N N N N N 9.970  -8.415  8.164  5.209  0.406  2.308  O1  A1ANW 17 
A1ANW C16 C13 C 0 1 Y N N N N N 11.104 -5.571  11.927 2.637  1.776  -1.336 C16 A1ANW 18 
A1ANW C18 C14 C 0 1 Y N N N N N 10.133 -6.984  10.287 4.049  0.457  0.061  C18 A1ANW 19 
A1ANW C19 C15 C 0 1 Y N N N N N 10.154 -8.049  11.181 3.060  -0.514 0.120  C19 A1ANW 20 
A1ANW C14 C16 C 0 1 Y N N N N N 10.668 -7.883  12.467 1.867  -0.346 -0.552 C14 A1ANW 21 
A1ANW C3  C17 C 0 1 N N S N N N 10.625 -9.002  13.492 0.803  -1.411 -0.491 C3  A1ANW 22 
A1ANW C1  C18 C 0 1 N N N N N N 11.606 -10.144 13.161 0.853  -2.256 -1.765 C1  A1ANW 23 
A1ANW C2  C19 C 0 1 N N N N N N 13.038 -9.633  13.012 -0.228 -3.337 -1.703 C2  A1ANW 24 
A1ANW C   C20 C 0 1 N N N N N N 11.533 -11.264 14.227 0.609  -1.360 -2.981 C   A1ANW 25 
A1ANW N   N3  N 0 1 N N N N N N 9.295  -9.563  13.650 -0.514 -0.779 -0.375 N   A1ANW 26 
A1ANW N2  N4  N 0 1 Y N N N N N 6.574  -8.472  16.575 -3.604 -2.862 1.338  N2  A1ANW 27 
A1ANW C12 C21 C 0 1 Y N N N N N 6.234  -10.336 13.533 -3.409 0.410  -0.040 C12 A1ANW 28 
A1ANW C11 C22 C 0 1 N N N N N N 2.495  -11.191 14.106 -6.910 1.449  -0.706 C11 A1ANW 29 
A1ANW O   O3  O 0 1 N N N N N N 1.762  -12.004 13.182 -7.739 2.534  -0.249 O   A1ANW 30 
A1ANW C9  C23 C 0 1 N N N N N N 3.793  -11.486 12.215 -5.617 2.671  0.760  C9  A1ANW 31 
A1ANW H1  H1  H 0 1 N N N N N N 4.119  -9.478  15.794 -5.858 -1.111 1.265  H1  A1ANW 32 
A1ANW H10 H2  H 0 1 N N N N N N 8.208  -7.527  17.361 -2.220 -4.376 1.560  H10 A1ANW 33 
A1ANW H13 H3  H 0 1 N N N N N N 1.952  -11.603 11.141 -6.499 4.194  -0.474 H13 A1ANW 34 
A1ANW H12 H4  H 0 1 N N N N N N 2.613  -13.183 11.683 -7.250 4.011  1.137  H12 A1ANW 35 
A1ANW H17 H5  H 0 1 N N N N N N 11.526 -6.466  13.818 0.723  0.956  -1.805 H17 A1ANW 36 
A1ANW H20 H6  H 0 1 N N N N N N 10.810 -5.979  7.404  7.006  1.201  -0.677 H20 A1ANW 37 
A1ANW H21 H7  H 0 1 N N N N N N 9.086  -5.813  6.931  7.529  1.548  0.995  H21 A1ANW 38 
A1ANW H23 H8  H 0 1 N N N N N N 9.829  -3.717  7.916  5.363  2.901  1.256  H23 A1ANW 39 
A1ANW H22 H9  H 0 1 N N N N N N 8.695  -4.516  9.058  6.557  3.601  0.136  H22 A1ANW 40 
A1ANW H24 H10 H 0 1 N N N N N N 11.741 -4.638  9.160  5.384  2.569  -1.762 H24 A1ANW 41 
A1ANW H25 H11 H 0 1 N N N N N N 10.690 -3.631  10.213 4.326  3.660  -0.858 H25 A1ANW 42 
A1ANW H18 H12 H 0 1 N N N N N N 11.455 -4.601  12.248 2.464  2.677  -1.905 H18 A1ANW 43 
A1ANW H19 H13 H 0 1 N N N N N N 9.770  -9.012  10.877 3.230  -1.417 0.689  H19 A1ANW 44 
A1ANW H   H14 H 0 1 N N N N N N 10.936 -8.577  14.457 0.977  -2.049 0.375  H   A1ANW 45 
A1ANW H5  H15 H 0 1 N N N N N N 11.301 -10.579 12.198 1.833  -2.726 -1.851 H5  A1ANW 46 
A1ANW H7  H16 H 0 1 N N N N N N 13.067 -8.839  12.251 -0.192 -3.939 -2.611 H7  A1ANW 47 
A1ANW H6  H17 H 0 1 N N N N N N 13.386 -9.231  13.975 -0.054 -3.975 -0.837 H6  A1ANW 48 
A1ANW H8  H18 H 0 1 N N N N N N 13.692 -10.461 12.703 -1.207 -2.867 -1.617 H8  A1ANW 49 
A1ANW H3  H19 H 0 1 N N N N N N 10.495 -11.617 14.318 1.379  -0.590 -3.026 H3  A1ANW 50 
A1ANW H4  H20 H 0 1 N N N N N N 12.180 -12.101 13.924 0.645  -1.962 -3.889 H4  A1ANW 51 
A1ANW H2  H21 H 0 1 N N N N N N 11.873 -10.870 15.196 -0.371 -0.890 -2.895 H2  A1ANW 52 
A1ANW H9  H22 H 0 1 N N N N N N 8.849  -9.438  12.764 -0.649 0.124  -0.703 H9  A1ANW 53 
A1ANW H16 H23 H 0 1 N N N N N N 6.571  -10.811 12.623 -2.896 1.232  -0.517 H16 A1ANW 54 
A1ANW H15 H24 H 0 1 N N N N N N 1.976  -10.237 14.280 -6.634 1.600  -1.749 H15 A1ANW 55 
A1ANW H14 H25 H 0 1 N N N N N N 2.629  -11.716 15.064 -7.432 0.500  -0.588 H14 A1ANW 56 
A1ANW H11 H26 H 0 1 N N N N N N 4.614  -11.451 11.514 -4.854 2.999  1.450  H11 A1ANW 57 
# 
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 
A1ANW C   C1  SING N N 1  
A1ANW C2  C1  SING N N 2  
A1ANW C1  C3  SING N N 3  
A1ANW N   C3  SING N N 4  
A1ANW C4  N   SING N N 5  
A1ANW C4  N1  DOUB Y N 6  
A1ANW N1  C5  SING Y N 7  
A1ANW C5  N2  DOUB Y N 8  
A1ANW N2  C6  SING Y N 9  
A1ANW C6  N3  SING Y N 10 
A1ANW N3  C7  SING Y N 11 
A1ANW C8  C7  SING N N 12 
A1ANW C8  C9  DOUB N N 13 
A1ANW C9  C10 SING N N 14 
A1ANW C10 O   SING N N 15 
A1ANW O   C11 SING N N 16 
A1ANW C11 C8  SING N N 17 
A1ANW C7  C12 DOUB Y N 18 
A1ANW C12 C13 SING Y N 19 
A1ANW C13 C4  SING Y N 20 
A1ANW C6  C13 DOUB Y N 21 
A1ANW C3  C14 SING N N 22 
A1ANW C14 C15 DOUB Y N 23 
A1ANW C15 C16 SING Y N 24 
A1ANW C16 C17 DOUB Y N 25 
A1ANW C17 C18 SING Y N 26 
A1ANW C19 C18 DOUB Y N 27 
A1ANW C14 C19 SING Y N 28 
A1ANW C18 S   SING N N 29 
A1ANW O1  S   DOUB N N 30 
A1ANW S   O2  DOUB N N 31 
A1ANW C20 S   SING N N 32 
A1ANW C21 C20 SING N N 33 
A1ANW C22 C21 SING N N 34 
A1ANW C17 C22 SING N N 35 
A1ANW N3  H1  SING N N 36 
A1ANW C5  H10 SING N N 37 
A1ANW C10 H13 SING N N 38 
A1ANW C10 H12 SING N N 39 
A1ANW C15 H17 SING N N 40 
A1ANW C20 H20 SING N N 41 
A1ANW C20 H21 SING N N 42 
A1ANW C21 H23 SING N N 43 
A1ANW C21 H22 SING N N 44 
A1ANW C22 H24 SING N N 45 
A1ANW C22 H25 SING N N 46 
A1ANW C16 H18 SING N N 47 
A1ANW C19 H19 SING N N 48 
A1ANW C3  H   SING N N 49 
A1ANW C1  H5  SING N N 50 
A1ANW C2  H7  SING N N 51 
A1ANW C2  H6  SING N N 52 
A1ANW C2  H8  SING N N 53 
A1ANW C   H3  SING N N 54 
A1ANW C   H4  SING N N 55 
A1ANW C   H2  SING N N 56 
A1ANW N   H9  SING N N 57 
A1ANW C12 H16 SING N N 58 
A1ANW C11 H15 SING N N 59 
A1ANW C11 H14 SING N N 60 
A1ANW C9  H11 SING N N 61 
# 
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 
A1ANW SMILES           ACDLabs              12.01 "CC(C)C(Nc1ncnc2[NH]c(cc21)C1=CCOC1)c1ccc2CCCS(=O)(=O)c2c1"                                                                                                                                    
A1ANW InChI            InChI                1.06  "InChI=1S/C23H26N4O3S/c1-14(2)21(16-6-5-15-4-3-9-31(28,29)20(15)10-16)27-23-18-11-19(17-7-8-30-12-17)26-22(18)24-13-25-23/h5-7,10-11,13-14,21H,3-4,8-9,12H2,1-2H3,(H2,24,25,26,27)/t21-/m1/s1" 
A1ANW InChIKey         InChI                1.06  QSFMFZUYFVRNFR-OAQYLSRUSA-N                                                                                                                                                                    
A1ANW SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CCOC3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                              
A1ANW SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CCOC3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                               
A1ANW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CCOC5"                                                                                                                             
A1ANW SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CCOC5"                                                                                                                                  
# 
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 
A1ANW "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1R)-1-{[(6M)-6-(2,5-dihydrofuran-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione"        
A1ANW "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-(2,5-dihydrofuran-3-yl)-7~{H}-pyrrolo[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 
A1ANW "Create component" 2024-04-17 RCSB 
A1ANW "Initial release"  2024-05-15 RCSB 
# 
