data_A1AOB
# 
_chem_comp.id                                    A1AOB 
_chem_comp.name                                  "4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 N6 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-18 
_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                        496.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AOB 
_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        7H1D 
_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 
A1AOB N1  N1  N 0 1 Y N N N N N 8.749  -8.395  15.646 -0.068 -3.052 -0.466 N1  A1AOB 1  
A1AOB N3  N2  N 0 1 Y N N N N N 4.888  -9.619  15.455 3.713  -1.644 -0.876 N3  A1AOB 2  
A1AOB C4  C1  C 0 1 Y N N N N N 8.301  -9.103  14.589 0.243  -1.811 -0.108 C4  A1AOB 3  
A1AOB C5  C2  C 0 1 Y N N N N N 7.882  -8.079  16.604 0.843  -3.867 -0.966 C5  A1AOB 4  
A1AOB C6  C3  C 0 1 Y N N N N N 6.161  -9.126  15.643 2.510  -2.287 -0.813 C6  A1AOB 5  
A1AOB C7  C4  C 0 1 Y N N N N N 4.856  -10.291 14.240 3.559  -0.356 -0.393 C7  A1AOB 6  
A1AOB C8  C5  C 0 1 N N N N N N 3.632  -10.975 13.752 4.622  0.652  -0.296 C8  A1AOB 7  
A1AOB C10 C6  C 0 1 N N N N N N 0.198  -11.337 15.093 8.112  1.001  -1.536 C10 A1AOB 8  
A1AOB C13 C7  C 0 1 N N N N N N 1.522  -13.235 14.696 7.589  1.331  0.805  C13 A1AOB 9  
A1AOB C15 C8  C 0 1 Y N N N N N 6.943  -9.490  14.545 1.575  -1.380 -0.275 C15 A1AOB 10 
A1AOB C17 C9  C 0 1 Y N N N N N 11.084 -6.615  12.886 -2.680 0.925  1.202  C17 A1AOB 11 
A1AOB C20 C10 C 0 1 Y N N N N N 10.144 -6.931  10.308 -5.107 0.751  -0.113 C20 A1AOB 12 
A1AOB C21 C11 C 0 1 Y N N N N N 10.111 -7.999  11.205 -4.239 -0.331 -0.093 C21 A1AOB 13 
A1AOB C22 C12 C 0 1 N N N N N N 9.879  -5.795  7.797  -7.595 2.023  -0.472 C22 A1AOB 14 
A1AOB C24 C13 C 0 1 N N N N N N 10.769 -4.491  9.739  -5.645 3.139  0.598  C24 A1AOB 15 
A1AOB O2  O1  O 0 1 N N N N N N 7.991  -7.180  8.973  -7.200 -0.620 -0.467 O2  A1AOB 16 
A1AOB S   S1  S 0 1 N N N N N N 9.415  -7.187  8.765  -6.630 0.572  -0.989 S   A1AOB 17 
A1AOB O1  O2  O 0 1 N N N N N N 9.992  -8.364  8.177  -6.264 0.676  -2.358 O1  A1AOB 18 
A1AOB C23 C14 C 0 1 N N N N N N 9.718  -4.530  8.632  -6.652 3.235  -0.534 C23 A1AOB 19 
A1AOB C19 C15 C 0 1 Y N N N N N 10.654 -5.670  10.681 -4.774 1.919  0.535  C19 A1AOB 20 
A1AOB C18 C16 C 0 1 Y N N N N N 11.092 -5.551  11.995 -3.543 1.998  1.184  C18 A1AOB 21 
A1AOB C16 C17 C 0 1 Y N N N N N 10.587 -7.860  12.510 -3.028 -0.250 0.562  C16 A1AOB 22 
A1AOB C3  C18 C 0 1 N N S N N N 10.531 -9.009  13.507 -2.092 -1.431 0.580  C3  A1AOB 23 
A1AOB C1  C19 C 0 1 N N N N N N 11.468 -10.165 13.133 -2.225 -2.167 1.915  C1  A1AOB 24 
A1AOB C2  C20 C 0 1 N N N N N N 11.441 -11.261 14.206 -1.990 -1.184 3.064  C2  A1AOB 25 
A1AOB C   C21 C 0 1 N N N N N N 12.897 -9.694  12.902 -3.630 -2.761 2.032  C   A1AOB 26 
A1AOB N   N3  N 0 1 N N N N N N 9.180  -9.527  13.672 -0.714 -0.965 0.415  N   A1AOB 27 
A1AOB N2  N4  N 0 1 Y N N N N N 6.593  -8.411  16.708 2.097  -3.511 -1.141 N2  A1AOB 28 
A1AOB C14 C22 C 0 1 Y N N N N N 6.107  -10.244 13.665 2.262  -0.175 -0.021 C14 A1AOB 29 
A1AOB O   O3  O 0 1 N N N N N N 3.603  -11.479 12.628 4.374  1.758  0.145  O   A1AOB 30 
A1AOB N4  N5  N 0 1 N N N N N N 2.569  -10.953 14.559 5.874  0.352  -0.696 N4  A1AOB 31 
A1AOB C9  C23 C 0 1 N N R N N N 1.380  -11.767 14.288 6.935  1.357  -0.600 C9  A1AOB 32 
A1AOB N5  N6  N 0 1 N N N N N N 0.149  -13.733 14.792 8.938  1.902  0.562  N5  A1AOB 33 
A1AOB C12 C24 C 0 1 N N N N N N 0.003  -14.851 15.705 9.868  1.530  1.636  C12 A1AOB 34 
A1AOB C11 C25 C 0 1 N N N N N N -0.683 -12.579 15.174 9.382  1.352  -0.737 C11 A1AOB 35 
A1AOB H1  H1  H 0 1 N N N N N N 4.119  -9.511  16.085 4.541  -2.027 -1.206 H1  A1AOB 36 
A1AOB H11 H2  H 0 1 N N N N N N 8.274  -7.472  17.406 0.546  -4.868 -1.244 H11 A1AOB 37 
A1AOB H13 H3  H 0 1 N N N N N N 0.509  -11.015 16.098 8.098  -0.062 -1.776 H13 A1AOB 38 
A1AOB H14 H4  H 0 1 N N N N N N -0.335 -10.515 14.593 8.064  1.595  -2.449 H14 A1AOB 39 
A1AOB H20 H5  H 0 1 N N N N N N 2.033  -13.319 15.666 7.028  1.952  1.502  H20 A1AOB 40 
A1AOB H21 H6  H 0 1 N N N N N N 2.085  -13.796 13.935 7.662  0.308  1.176  H21 A1AOB 41 
A1AOB H23 H7  H 0 1 N N N N N N 11.469 -6.475  13.885 -1.730 1.003  1.710  H23 A1AOB 42 
A1AOB H25 H8  H 0 1 N N N N N N 9.710  -8.949  10.884 -4.513 -1.245 -0.599 H25 A1AOB 43 
A1AOB H26 H9  H 0 1 N N N N N N 10.928 -5.898  7.483  -8.436 2.171  -1.149 H26 A1AOB 44 
A1AOB H27 H10 H 0 1 N N N N N N 9.235  -5.734  6.908  -7.958 1.885  0.547  H27 A1AOB 45 
A1AOB H30 H11 H 0 1 N N N N N N 11.768 -4.502  9.279  -5.007 4.022  0.572  H30 A1AOB 46 
A1AOB H31 H12 H 0 1 N N N N N N 10.641 -3.563  10.316 -6.185 3.131  1.544  H31 A1AOB 47 
A1AOB H29 H13 H 0 1 N N N N N N 9.840  -3.649  7.984  -6.127 3.239  -1.490 H29 A1AOB 48 
A1AOB H28 H14 H 0 1 N N N N N N 8.715  -4.518  9.083  -7.231 4.153  -0.430 H28 A1AOB 49 
A1AOB H24 H15 H 0 1 N N N N N N 11.453 -4.592  12.336 -3.263 2.915  1.682  H24 A1AOB 50 
A1AOB H   H16 H 0 1 N N N N N N 10.869 -8.617  14.478 -2.347 -2.109 -0.235 H   A1AOB 51 
A1AOB H6  H17 H 0 1 N N N N N N 11.101 -10.605 12.194 -1.487 -2.967 1.964  H6  A1AOB 52 
A1AOB H9  H18 H 0 1 N N N N N N 10.405 -11.594 14.365 -2.728 -0.384 3.015  H9  A1AOB 53 
A1AOB H8  H19 H 0 1 N N N N N N 12.053 -12.113 13.875 -2.084 -1.708 4.015  H8  A1AOB 54 
A1AOB H7  H20 H 0 1 N N N N N N 11.846 -10.862 15.148 -0.989 -0.761 2.981  H7  A1AOB 55 
A1AOB H5  H21 H 0 1 N N N N N N 12.905 -8.909  12.132 -3.798 -3.461 1.213  H5  A1AOB 56 
A1AOB H3  H22 H 0 1 N N N N N N 13.306 -9.291  13.840 -3.725 -3.285 2.983  H3  A1AOB 57 
A1AOB H4  H23 H 0 1 N N N N N N 13.513 -10.542 12.568 -4.369 -1.961 1.983  H4  A1AOB 58 
A1AOB H10 H24 H 0 1 N N N N N N 8.732  -9.388  12.789 -0.473 -0.061 0.672  H10 A1AOB 59 
A1AOB H22 H25 H 0 1 N N N N N N 6.400  -10.692 12.727 1.837  0.727  0.395  H22 A1AOB 60 
A1AOB H12 H26 H 0 1 N N N N N N 2.584  -10.367 15.369 6.072  -0.530 -1.048 H12 A1AOB 61 
A1AOB H2  H27 H 0 1 N N N N N N 1.131  -11.717 13.218 6.548  2.350  -0.827 H2  A1AOB 62 
A1AOB H19 H29 H 0 1 N N N N N N 0.644  -15.682 15.374 9.952  0.445  1.685  H19 A1AOB 63 
A1AOB H18 H30 H 0 1 N N N N N N 0.301  -14.539 16.717 10.849 1.962  1.434  H18 A1AOB 64 
A1AOB H17 H31 H 0 1 N N N N N N -1.047 -15.180 15.717 9.495  1.909  2.588  H17 A1AOB 65 
A1AOB H15 H32 H 0 1 N N N N N N -1.057 -12.708 16.200 9.978  0.454  -0.576 H15 A1AOB 66 
A1AOB H16 H33 H 0 1 N N N N N N -1.533 -12.483 14.483 9.966  2.097  -1.276 H16 A1AOB 67 
# 
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 
A1AOB C   C1  SING N N 1  
A1AOB C2  C1  SING N N 2  
A1AOB C1  C3  SING N N 3  
A1AOB N   C3  SING N N 4  
A1AOB C4  N   SING N N 5  
A1AOB C4  N1  DOUB Y N 6  
A1AOB N1  C5  SING Y N 7  
A1AOB C5  N2  DOUB Y N 8  
A1AOB N2  C6  SING Y N 9  
A1AOB C6  N3  SING Y N 10 
A1AOB N3  C7  SING Y N 11 
A1AOB C8  C7  SING N N 12 
A1AOB O   C8  DOUB N N 13 
A1AOB N4  C8  SING N N 14 
A1AOB C9  N4  SING N N 15 
A1AOB C9  C10 SING N N 16 
A1AOB C10 C11 SING N N 17 
A1AOB C11 N5  SING N N 18 
A1AOB C12 N5  SING N N 19 
A1AOB N5  C13 SING N N 20 
A1AOB C13 C9  SING N N 21 
A1AOB C7  C14 DOUB Y N 22 
A1AOB C14 C15 SING Y N 23 
A1AOB C15 C4  SING Y N 24 
A1AOB C6  C15 DOUB Y N 25 
A1AOB C3  C16 SING N N 26 
A1AOB C16 C17 DOUB Y N 27 
A1AOB C17 C18 SING Y N 28 
A1AOB C18 C19 DOUB Y N 29 
A1AOB C19 C20 SING Y N 30 
A1AOB C21 C20 DOUB Y N 31 
A1AOB C16 C21 SING Y N 32 
A1AOB C20 S   SING N N 33 
A1AOB O1  S   DOUB N N 34 
A1AOB S   O2  DOUB N N 35 
A1AOB C22 S   SING N N 36 
A1AOB C23 C22 SING N N 37 
A1AOB C24 C23 SING N N 38 
A1AOB C19 C24 SING N N 39 
A1AOB N3  H1  SING N N 40 
A1AOB C5  H11 SING N N 41 
A1AOB C10 H13 SING N N 42 
A1AOB C10 H14 SING N N 43 
A1AOB C13 H20 SING N N 44 
A1AOB C13 H21 SING N N 45 
A1AOB C17 H23 SING N N 46 
A1AOB C21 H25 SING N N 47 
A1AOB C22 H26 SING N N 48 
A1AOB C22 H27 SING N N 49 
A1AOB C24 H30 SING N N 50 
A1AOB C24 H31 SING N N 51 
A1AOB C23 H29 SING N N 52 
A1AOB C23 H28 SING N N 53 
A1AOB C18 H24 SING N N 54 
A1AOB C3  H   SING N N 55 
A1AOB C1  H6  SING N N 56 
A1AOB C2  H9  SING N N 57 
A1AOB C2  H8  SING N N 58 
A1AOB C2  H7  SING N N 59 
A1AOB C   H5  SING N N 60 
A1AOB C   H3  SING N N 61 
A1AOB C   H4  SING N N 62 
A1AOB N   H10 SING N N 63 
A1AOB C14 H22 SING N N 64 
A1AOB N4  H12 SING N N 65 
A1AOB C9  H2  SING N N 66 
A1AOB C12 H19 SING N N 67 
A1AOB C12 H18 SING N N 68 
A1AOB C12 H17 SING N N 69 
A1AOB C11 H15 SING N N 70 
A1AOB C11 H16 SING N N 71 
# 
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 
A1AOB SMILES           ACDLabs              12.01 "CN1CCC(C1)NC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                                         
A1AOB InChI            InChI                1.06  "InChI=1S/C25H32N6O3S/c1-15(2)22(17-7-6-16-5-4-10-35(33,34)21(16)11-17)30-24-19-12-20(29-23(19)26-14-27-24)25(32)28-18-8-9-31(3)13-18/h6-7,11-12,14-15,18,22H,4-5,8-10,13H2,1-3H3,(H,28,32)(H2,26,27,29,30)/t18-,22-/m1/s1" 
A1AOB InChIKey         InChI                1.06  QEVYAPKJBMOYGR-XMSQKQJNSA-N                                                                                                                                                                                                 
A1AOB SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)N[C@@H]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                              
A1AOB SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)C(=O)N[CH]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4"                                                                                                                                                 
A1AOB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)N[C@@H]5CCN(C5)C"                                                                                                                                             
A1AOB SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC5CCN(C5)C"                                                                                                                                                       
# 
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 
A1AOB "SYSTEMATIC NAME" ACDLabs              12.01 "4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide"            
A1AOB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-~{N}-[(3~{R})-1-methylpyrrolidin-3-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AOB "Create component" 2024-04-18 RCSB 
A1AOB "Initial release"  2024-05-15 RCSB 
# 
