data_A1ANJ
# 
_chem_comp.id                                    A1ANJ 
_chem_comp.name                                  "7-[(1S)-1-{[(6M)-6-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-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                               "C32 H38 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                     2024-04-15 
_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                        586.748 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANJ 
_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        7H0T 
_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 
A1ANJ N1  N1  N 0 1 N N N N N N 13.917 -18.910 14.816 7.301   -1.497 0.329  N1  A1ANJ 1  
A1ANJ N3  N2  N 0 1 Y N N N N N 5.349  -14.616 15.529 -1.515  2.721  1.056  N3  A1ANJ 2  
A1ANJ C4  C1  C 0 1 N N N N N N 13.976 -17.994 15.963 6.433   -2.153 1.316  C4  A1ANJ 3  
A1ANJ C5  C2  C 0 1 Y N N N N N 12.757 -17.985 16.856 5.040   -2.277 0.756  C5  A1ANJ 4  
A1ANJ C6  C3  C 0 1 Y N N N N N 12.867 -18.382 18.181 4.683   -3.404 0.037  C6  A1ANJ 5  
A1ANJ C7  C4  C 0 1 Y N N N N N 11.841 -18.151 19.075 3.406   -3.526 -0.481 C7  A1ANJ 6  
A1ANJ C8  C5  C 0 1 Y N N N N N 10.679 -17.531 18.651 2.479   -2.523 -0.284 C8  A1ANJ 7  
A1ANJ C10 C6  C 0 1 Y N N N N N 9.295  -16.491 16.870 1.845   -0.305 0.657  C10 A1ANJ 8  
A1ANJ C13 C7  C 0 1 Y N N N N N 5.830  -15.307 16.584 -1.309  1.529  0.502  C13 A1ANJ 9  
A1ANJ C15 C8  C 0 1 Y N N N N N 3.618  -14.004 18.838 -4.679  0.458  -0.547 C15 A1ANJ 10 
A1ANJ C17 C9  C 0 1 Y N N N N N 3.090  -11.723 19.407 -5.383  -1.582 -1.571 C17 A1ANJ 11 
A1ANJ C20 C10 C 0 1 Y N N N N N 4.237  -14.134 20.079 -5.913  0.562  0.062  C20 A1ANJ 12 
A1ANJ C21 C11 C 0 1 N N N N N N 4.710  -11.965 23.407 -9.505  -1.444 -0.093 C21 A1ANJ 13 
A1ANJ C22 C12 C 0 1 N N N N N N 4.814  -10.684 22.591 -8.697  -2.744 -0.230 C22 A1ANJ 14 
A1ANJ C24 C13 C 0 1 N N N N N N 2.671  -16.282 18.211 -3.618  2.476  -1.522 C24 A1ANJ 15 
A1ANJ C26 C14 C 0 1 N N N N N N 2.588  -17.343 17.116 -3.294  1.696  -2.797 C26 A1ANJ 16 
A1ANJ C28 C15 C 0 1 Y N N N N N 7.958  -15.315 15.495 0.950   1.635  1.361  C28 A1ANJ 17 
A1ANJ O2  O1  O 0 1 N N N N N N 6.483  -13.420 22.165 -8.841  1.097  0.402  O2  A1ANJ 18 
A1ANJ S   S1  S 0 1 N N N N N N 5.069  -13.377 22.427 -8.422  -0.225 0.711  S   A1ANJ 19 
A1ANJ O1  O2  O 0 1 N N N N N N 4.472  -14.538 23.033 -8.135  -0.614 2.047  O1  A1ANJ 20 
A1ANJ C23 C16 C 0 1 N N N N N N 3.703  -10.631 21.575 -7.628  -2.554 -1.292 C23 A1ANJ 21 
A1ANJ C18 C17 C 0 1 Y N N N N N 3.701  -11.826 20.652 -6.635  -1.479 -0.965 C18 A1ANJ 22 
A1ANJ C16 C18 C 0 1 Y N N N N N 3.037  -12.787 18.525 -4.415  -0.624 -1.365 C16 A1ANJ 23 
A1ANJ C19 C19 C 0 1 Y N N N N N 4.276  -13.067 20.968 -6.885  -0.408 -0.139 C19 A1ANJ 24 
A1ANJ C14 C20 C 0 1 N N S N N N 3.641  -15.138 17.826 -3.632  1.519  -0.328 C14 A1ANJ 25 
A1ANJ C25 C21 C 0 1 N N N N N N 1.274  -15.756 18.536 -2.555  3.554  -1.299 C25 A1ANJ 26 
A1ANJ N2  N3  N 0 1 N N N N N N 4.980  -15.671 17.588 -2.317  0.887  -0.193 N2  A1ANJ 27 
A1ANJ C27 C22 C 0 1 Y N N N N N 6.202  -14.326 14.539 -0.555  3.338  1.721  C27 A1ANJ 28 
A1ANJ N4  N4  N 0 1 Y N N N N N 7.505  -14.621 14.439 0.646   2.824  1.878  N4  A1ANJ 29 
A1ANJ C12 C23 C 0 1 Y N N N N N 7.199  -15.693 16.611 -0.042  0.939  0.642  C12 A1ANJ 30 
A1ANJ C11 C24 C 0 1 Y N N N N N 8.068  -16.434 17.477 0.567   -0.310 0.201  C11 A1ANJ 31 
A1ANJ N5  N5  N 0 1 Y N N N N N 9.229  -15.809 15.660 2.079   0.861  1.354  N5  A1ANJ 32 
A1ANJ C9  C25 C 0 1 Y N N N N N 10.532 -17.150 17.323 2.833   -1.384 0.441  C9  A1ANJ 33 
A1ANJ C29 C26 C 0 1 Y N N N N N 11.575 -17.384 16.430 4.121   -1.270 0.966  C29 A1ANJ 34 
A1ANJ C3  C27 C 0 1 N N N N N N 13.529 -20.274 15.232 8.711   -1.569 0.736  C3  A1ANJ 35 
A1ANJ C2  C28 C 0 1 N N N N N N 13.447 -21.208 14.021 9.595   -1.040 -0.398 C2  A1ANJ 36 
A1ANJ C30 C29 C 0 1 N N N N N N 15.234 -18.962 14.151 6.883   -0.108 0.100  C30 A1ANJ 37 
A1ANJ C31 C30 C 0 1 N N N N N N 15.173 -19.842 12.912 7.693   0.482  -1.060 C31 A1ANJ 38 
A1ANJ N   N6  N 0 1 N N N N N N 14.713 -21.188 13.272 9.123   0.302  -0.770 N   A1ANJ 39 
A1ANJ C1  C31 C 0 1 N N N N N N 15.391 -22.298 12.891 9.980   1.341  -0.844 C1  A1ANJ 40 
A1ANJ O   O3  O 0 1 N N N N N N 15.990 -22.984 13.712 11.156  1.175  -0.601 O   A1ANJ 41 
A1ANJ C   C32 C 0 1 N N N N N N 15.405 -22.642 11.434 9.475   2.708  -1.227 C   A1ANJ 42 
A1ANJ H9  H2  H 0 1 N N N N N N 14.843 -18.277 16.578 6.824   -3.145 1.542  H9  A1ANJ 43 
A1ANJ H10 H3  H 0 1 N N N N N N 14.118 -16.975 15.575 6.406   -1.557 2.228  H10 A1ANJ 44 
A1ANJ H11 H4  H 0 1 N N N N N N 13.766 -18.878 18.517 5.405   -4.191 -0.122 H11 A1ANJ 45 
A1ANJ H12 H5  H 0 1 N N N N N N 11.945 -18.454 20.106 3.134   -4.408 -1.042 H12 A1ANJ 46 
A1ANJ H13 H6  H 0 1 N N N N N N 9.883  -17.342 19.356 1.483   -2.619 -0.689 H13 A1ANJ 47 
A1ANJ H17 H7  H 0 1 N N N N N N 2.643  -10.783 19.120 -5.169  -2.426 -2.210 H17 A1ANJ 48 
A1ANJ H18 H8  H 0 1 N N N N N N 4.692  -15.075 20.353 -6.124  1.406  0.702  H18 A1ANJ 49 
A1ANJ H20 H9  H 0 1 N N N N N N 3.688  -12.055 23.804 -9.801  -1.086 -1.078 H20 A1ANJ 50 
A1ANJ H19 H10 H 0 1 N N N N N N 5.425  -11.917 24.242 -10.388 -1.618 0.521  H19 A1ANJ 51 
A1ANJ H21 H11 H 0 1 N N N N N N 4.736  -9.816  23.263 -8.225  -2.982 0.724  H21 A1ANJ 52 
A1ANJ H22 H12 H 0 1 N N N N N N 5.784  -10.660 22.072 -9.362  -3.557 -0.521 H22 A1ANJ 53 
A1ANJ H25 H13 H 0 1 N N N N N N 3.068  -16.763 19.117 -4.596  2.947  -1.622 H25 A1ANJ 54 
A1ANJ H29 H14 H 0 1 N N N N N N 1.892  -18.136 17.425 -4.052  0.928  -2.956 H29 A1ANJ 55 
A1ANJ H31 H15 H 0 1 N N N N N N 2.228  -16.881 16.185 -3.284  2.378  -3.648 H31 A1ANJ 56 
A1ANJ H30 H16 H 0 1 N N N N N N 3.585  -17.776 16.949 -2.316  1.226  -2.697 H30 A1ANJ 57 
A1ANJ H23 H17 H 0 1 N N N N N N 2.741  -10.595 22.107 -7.093  -3.495 -1.419 H23 A1ANJ 58 
A1ANJ H24 H18 H 0 1 N N N N N N 3.822  -9.720  20.971 -8.115  -2.301 -2.234 H24 A1ANJ 59 
A1ANJ H16 H19 H 0 1 N N N N N N 2.534  -12.667 17.577 -3.450  -0.719 -1.841 H16 A1ANJ 60 
A1ANJ H   H20 H 0 1 N N N N N N 3.275  -14.724 16.875 -3.863  2.075  0.581  H   A1ANJ 61 
A1ANJ H26 H21 H 0 1 N N N N N N 0.618  -16.597 18.804 -2.545  4.235  -2.150 H26 A1ANJ 62 
A1ANJ H27 H22 H 0 1 N N N N N N 1.334  -15.055 19.381 -2.785  4.110  -0.391 H27 A1ANJ 63 
A1ANJ H28 H23 H 0 1 N N N N N N 0.864  -15.237 17.657 -1.576  3.083  -1.199 H28 A1ANJ 64 
A1ANJ H15 H24 H 0 1 N N N N N N 4.852  -16.656 17.476 -2.154  0.018  -0.592 H15 A1ANJ 65 
A1ANJ H32 H25 H 0 1 N N N N N N 5.783  -13.780 13.707 -0.765  4.304  2.155  H32 A1ANJ 66 
A1ANJ H14 H26 H 0 1 N N N N N N 7.805  -16.867 18.431 0.092   -1.089 -0.378 H14 A1ANJ 67 
A1ANJ H1  H27 H 0 1 N N N N N N 9.984  -15.696 15.015 2.919   1.098  1.777  H1  A1ANJ 68 
A1ANJ H33 H28 H 0 1 N N N N N N 11.466 -17.096 15.395 4.399   -0.393 1.531  H33 A1ANJ 69 
A1ANJ H8  H29 H 0 1 N N N N N N 12.546 -20.235 15.725 8.863   -0.963 1.629  H8  A1ANJ 70 
A1ANJ H7  H30 H 0 1 N N N N N N 14.278 -20.663 15.938 8.975   -2.605 0.951  H7  A1ANJ 71 
A1ANJ H6  H31 H 0 1 N N N N N N 12.631 -20.877 13.362 10.630  -0.984 -0.059 H6  A1ANJ 72 
A1ANJ H5  H32 H 0 1 N N N N N N 13.246 -22.233 14.367 9.526   -1.707 -1.257 H5  A1ANJ 73 
A1ANJ H35 H33 H 0 1 N N N N N N 15.531 -17.944 13.858 5.822   -0.083 -0.147 H35 A1ANJ 74 
A1ANJ H34 H34 H 0 1 N N N N N N 15.976 -19.374 14.851 7.060   0.478  1.002  H34 A1ANJ 75 
A1ANJ H37 H35 H 0 1 N N N N N N 14.474 -19.401 12.186 7.438   -0.037 -1.984 H37 A1ANJ 76 
A1ANJ H36 H36 H 0 1 N N N N N N 16.175 -19.908 12.463 7.467   1.543  -1.162 H36 A1ANJ 77 
A1ANJ H4  H37 H 0 1 N N N N N N 16.007 -23.549 11.277 9.179   3.251  -0.329 H4  A1ANJ 78 
A1ANJ H2  H38 H 0 1 N N N N N N 14.376 -22.821 11.090 10.265  3.256  -1.740 H2  A1ANJ 79 
A1ANJ H3  H39 H 0 1 N N N N N N 15.843 -21.809 10.865 8.615   2.605  -1.889 H3  A1ANJ 80 
# 
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 
A1ANJ C   C1  SING N N 1  
A1ANJ O   C1  DOUB N N 2  
A1ANJ C1  N   SING N N 3  
A1ANJ N   C2  SING N N 4  
A1ANJ C2  C3  SING N N 5  
A1ANJ C3  N1  SING N N 6  
A1ANJ N1  C4  SING N N 7  
A1ANJ C4  C5  SING N N 8  
A1ANJ C5  C6  DOUB Y N 9  
A1ANJ C6  C7  SING Y N 10 
A1ANJ C7  C8  DOUB Y N 11 
A1ANJ C8  C9  SING Y N 12 
A1ANJ C9  C10 SING N N 13 
A1ANJ C10 C11 DOUB Y N 14 
A1ANJ C11 C12 SING Y N 15 
A1ANJ C12 C13 DOUB Y N 16 
A1ANJ C13 N2  SING N N 17 
A1ANJ N2  C14 SING N N 18 
A1ANJ C14 C15 SING N N 19 
A1ANJ C15 C16 DOUB Y N 20 
A1ANJ C16 C17 SING Y N 21 
A1ANJ C17 C18 DOUB Y N 22 
A1ANJ C18 C19 SING Y N 23 
A1ANJ C20 C19 DOUB Y N 24 
A1ANJ C15 C20 SING Y N 25 
A1ANJ C19 S   SING N N 26 
A1ANJ O1  S   DOUB N N 27 
A1ANJ S   O2  DOUB N N 28 
A1ANJ C21 S   SING N N 29 
A1ANJ C22 C21 SING N N 30 
A1ANJ C23 C22 SING N N 31 
A1ANJ C18 C23 SING N N 32 
A1ANJ C24 C14 SING N N 33 
A1ANJ C25 C24 SING N N 34 
A1ANJ C26 C24 SING N N 35 
A1ANJ N3  C13 SING Y N 36 
A1ANJ C27 N3  DOUB Y N 37 
A1ANJ N4  C27 SING Y N 38 
A1ANJ C28 N4  DOUB Y N 39 
A1ANJ C12 C28 SING Y N 40 
A1ANJ N5  C28 SING Y N 41 
A1ANJ C10 N5  SING Y N 42 
A1ANJ C29 C9  DOUB Y N 43 
A1ANJ C5  C29 SING Y N 44 
A1ANJ C30 N1  SING N N 45 
A1ANJ C31 C30 SING N N 46 
A1ANJ N   C31 SING N N 47 
A1ANJ C4  H9  SING N N 48 
A1ANJ C4  H10 SING N N 49 
A1ANJ C6  H11 SING N N 50 
A1ANJ C7  H12 SING N N 51 
A1ANJ C8  H13 SING N N 52 
A1ANJ C17 H17 SING N N 53 
A1ANJ C20 H18 SING N N 54 
A1ANJ C21 H20 SING N N 55 
A1ANJ C21 H19 SING N N 56 
A1ANJ C22 H21 SING N N 57 
A1ANJ C22 H22 SING N N 58 
A1ANJ C24 H25 SING N N 59 
A1ANJ C26 H29 SING N N 60 
A1ANJ C26 H31 SING N N 61 
A1ANJ C26 H30 SING N N 62 
A1ANJ C23 H23 SING N N 63 
A1ANJ C23 H24 SING N N 64 
A1ANJ C16 H16 SING N N 65 
A1ANJ C14 H   SING N N 66 
A1ANJ C25 H26 SING N N 67 
A1ANJ C25 H27 SING N N 68 
A1ANJ C25 H28 SING N N 69 
A1ANJ N2  H15 SING N N 70 
A1ANJ C27 H32 SING N N 71 
A1ANJ C11 H14 SING N N 72 
A1ANJ N5  H1  SING N N 73 
A1ANJ C29 H33 SING N N 74 
A1ANJ C3  H8  SING N N 75 
A1ANJ C3  H7  SING N N 76 
A1ANJ C2  H6  SING N N 77 
A1ANJ C2  H5  SING N N 78 
A1ANJ C30 H35 SING N N 79 
A1ANJ C30 H34 SING N N 80 
A1ANJ C31 H37 SING N N 81 
A1ANJ C31 H36 SING N N 82 
A1ANJ C   H4  SING N N 83 
A1ANJ C   H2  SING N N 84 
A1ANJ C   H3  SING N N 85 
# 
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 
A1ANJ SMILES           ACDLabs              12.01 "CC(=O)N1CCN(CC1)Cc1cccc(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C"                                                                                                                                                              
A1ANJ InChI            InChI                1.06  "InChI=1S/C32H38N6O3S/c1-21(2)30(26-10-9-24-8-5-15-42(40,41)29(24)17-26)36-32-27-18-28(35-31(27)33-20-34-32)25-7-4-6-23(16-25)19-37-11-13-38(14-12-37)22(3)39/h4,6-7,9-10,16-18,20-21,30H,5,8,11-15,19H2,1-3H3,(H2,33,34,35,36)/t30-/m0/s1" 
A1ANJ InChIKey         InChI                1.06  BAKHFAHQAALXLH-PMERELPUSA-N                                                                                                                                                                                                                 
A1ANJ SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cccc(CN4CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)(=O)c6c5"                                                                                                                                                        
A1ANJ SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cccc(CN4CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)(=O)c6c5"                                                                                                                                                         
A1ANJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)CN6CCN(CC6)C(=O)C"                                                                                                                                                       
A1ANJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)CN6CCN(CC6)C(=O)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 
A1ANJ "SYSTEMATIC NAME" ACDLabs              12.01 "7-[(1S)-1-{[(6M)-6-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione"            
A1ANJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-[[3-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ANJ "Create component" 2024-04-15 RCSB 
A1ANJ "Initial release"  2024-05-15 RCSB 
# 
