data_A1IMT
# 
_chem_comp.id                                    A1IMT 
_chem_comp.name                                  "(2R,3S)-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H37 Cl N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-27 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        589.128 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMT 
_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        9GL8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IMT N1  N1  N  0 1 N N N N N N 0.430  14.666 -9.609  3.243   -0.202 -0.159 N1  A1IMT 1  
A1IMT N3  N2  N  0 1 N N N N N N -3.322 21.795 -10.571 -4.294  -1.549 -1.146 N3  A1IMT 2  
A1IMT C4  C1  C  0 1 Y N N N N N 1.205  13.106 -5.797  6.489   -1.455 2.139  C4  A1IMT 3  
A1IMT C5  C2  C  0 1 Y N N N N N 0.556  14.321 -5.895  5.902   -0.227 2.382  C5  A1IMT 4  
A1IMT C6  C3  C  0 1 Y N N N N N 0.261  14.863 -7.133  4.826   0.191  1.622  C6  A1IMT 5  
A1IMT C7  C4  C  0 1 Y N N N N N 0.736  14.229 -8.292  4.333   -0.623 0.611  C7  A1IMT 6  
A1IMT C8  C5  C  0 1 N N S N N N -0.245 15.761 -10.093 2.586   1.074  0.137  C8  A1IMT 7  
A1IMT C10 C6  C  0 1 Y N N N N N 0.704  17.907 -8.993  0.306   1.327  1.144  C10 A1IMT 8  
A1IMT C13 C7  C  0 1 Y N N N N N 1.724  20.002 -8.296  -1.691  1.281  2.487  C13 A1IMT 9  
A1IMT C15 C8  C  0 1 N N N N N N -0.581 20.058 -9.049  -1.688  0.158  0.303  C15 A1IMT 10 
A1IMT C17 C9  C  0 1 N N R N N N -2.897 21.397 -9.213  -2.916  -1.256 -1.566 C17 A1IMT 11 
A1IMT C20 C10 C  0 1 N N N N N N -3.927 23.145 -10.573 -4.457  -3.011 -1.043 C20 A1IMT 12 
A1IMT C21 C11 C  0 1 N N N N N N -3.219 21.034 -11.712 -5.249  -0.633 -0.891 C21 A1IMT 13 
A1IMT C22 C12 C  0 1 N N N N N N -3.968 21.520 -12.886 -6.593  -1.067 -0.478 C22 A1IMT 14 
A1IMT C24 C13 C  0 1 N N N N N N -4.935 20.943 -15.123 -8.912  -0.607 0.198  C24 A1IMT 15 
A1IMT C26 C14 C  0 1 N N N N N N -7.124 20.151 -15.744 -9.406  1.494  1.293  C26 A1IMT 16 
A1IMT C28 C15 C  0 1 N N N N N N -2.022 16.738 -11.083 1.953   2.570  -1.533 C28 A1IMT 17 
A1IMT C1  C16 C  0 1 N N N N N N 1.346  11.069 -9.552  5.015   -2.497 -1.923 C1  A1IMT 18 
A1IMT O1  O1  O  0 1 N N N N N N 1.730  12.418 -9.376  4.445   -2.661 -0.623 O1  A1IMT 19 
A1IMT C2  C17 C  0 1 Y N N N N N 1.462  13.034 -8.185  4.924   -1.859 0.366  C2  A1IMT 20 
A1IMT C3  C18 C  0 1 Y N N N N N 1.561  12.426 -6.941  6.006   -2.269 1.130  C3  A1IMT 21 
A1IMT C9  C19 C  0 1 N N R N N N -0.331 17.085 -9.658  1.066   0.971  -0.108 C9  A1IMT 22 
A1IMT C11 C20 C  0 1 Y N N N N N 1.951  17.339 -8.745  0.902   2.065  2.151  C11 A1IMT 23 
A1IMT C12 C21 C  0 1 Y N N N N N 2.974  18.104 -8.227  0.173   2.378  3.283  C12 A1IMT 24 
A1IMT N2  N3  N  0 1 Y N N N N N 2.872  19.408 -7.973  -1.079  1.985  3.417  N2  A1IMT 25 
A1IMT C14 C22 C  0 1 Y N N N N N 0.630  19.314 -8.816  -1.023  0.924  1.315  C14 A1IMT 26 
A1IMT C16 C23 C  0 1 N N N N N N -1.620 20.659 -9.123  -2.233  -0.469 -0.526 C16 A1IMT 27 
A1IMT C18 C24 C  0 1 N N N N N N -2.741 22.795 -8.574  -2.198  -2.609 -1.757 C18 A1IMT 28 
A1IMT C19 C25 C  0 1 N N N N N N -3.910 23.565 -9.117  -3.372  -3.597 -1.982 C19 A1IMT 29 
A1IMT O2  O2  O  0 1 N N N N N N -2.614 19.968 -11.727 -5.001  0.552  -1.004 O2  A1IMT 30 
A1IMT C23 C26 C  0 1 N N N N N N -3.881 20.933 -14.066 -7.536  -0.163 -0.226 C23 A1IMT 31 
A1IMT N4  N4  N  0 1 N N N N N N -6.123 20.193 -14.678 -9.267  0.042  1.466  N4  A1IMT 32 
A1IMT C25 C27 C  0 1 N N N N N N -5.821 18.799 -14.288 -10.491 -0.541 2.032  C25 A1IMT 33 
A1IMT C27 C28 C  0 1 N N N N N N -4.004 20.514 -8.619  -2.928  -0.479 -2.883 C27 A1IMT 34 
A1IMT N5  N5  N  0 1 N N N N N N -1.331 17.677 -10.402 0.802   1.955  -1.167 N5  A1IMT 35 
A1IMT C29 C29 C  0 1 N N N N N N -1.397 15.531 -10.900 3.028   2.134  -0.832 C29 A1IMT 36 
A1IMT C30 C30 C  0 1 N N N N N N -1.989 14.300 -11.417 4.327   2.659  -1.037 C30 A1IMT 37 
A1IMT O3  O3  O  0 1 N N N N N N -1.577 13.163 -11.141 5.305   2.132  -0.537 O3  A1IMT 38 
A1IMT N6  N6  N  0 1 N N N N N N -3.081 14.477 -12.196 4.446   3.762  -1.806 N6  A1IMT 39 
A1IMT C31 C31 C  0 1 N N N N N N -3.446 15.749 -12.807 3.283   4.535  -2.231 C31 A1IMT 40 
A1IMT C32 C32 C  0 1 N N N N N N -3.274 16.947 -11.878 2.109   3.631  -2.608 C32 A1IMT 41 
A1IMT CL1 CL1 CL 0 0 N N N N N N 2.502  10.980 -6.811  6.748   -3.810 0.828  CL1 A1IMT 42 
A1IMT H1  H1  H  0 1 N N N N N N -0.071 13.894 -9.999  2.925   -0.752 -0.892 H1  A1IMT 43 
A1IMT H2  H2  H  0 1 N N N N N N 1.433  12.690 -4.827  7.330   -1.777 2.735  H2  A1IMT 44 
A1IMT H3  H3  H  0 1 N N N N N N 0.276  14.853 -4.997  6.285   0.407  3.168  H3  A1IMT 45 
A1IMT H4  H4  H  0 1 N N N N N N -0.329 15.765 -7.207  4.369   1.150  1.814  H4  A1IMT 46 
A1IMT H5  H5  H  0 1 N N N N N N 0.441  15.960 -10.930 2.789   1.380  1.163  H5  A1IMT 47 
A1IMT H6  H6  H  0 1 N N N N N N 1.637  21.068 -8.148  -2.717  0.977  2.633  H6  A1IMT 48 
A1IMT H7  H7  H  0 1 N N N N N N -3.331 23.838 -11.185 -4.289  -3.341 -0.018 H7  A1IMT 49 
A1IMT H8  H8  H  0 1 N N N N N N -4.957 23.110 -10.956 -5.450  -3.307 -1.380 H8  A1IMT 50 
A1IMT H11 H11 H  0 1 N N N N N N -4.535 20.478 -16.036 -9.635  -0.329 -0.568 H11 A1IMT 51 
A1IMT H12 H12 H  0 1 N N N N N N -5.223 21.983 -15.336 -8.920  -1.689 0.328  H12 A1IMT 52 
A1IMT H13 H13 H  0 1 N N N N N N -8.004 19.589 -15.399 -10.190 1.700  0.564  H13 A1IMT 53 
A1IMT H14 H14 H  0 1 N N N N N N -7.423 21.176 -16.006 -9.669  1.950  2.248  H14 A1IMT 54 
A1IMT H15 H15 H  0 1 N N N N N N -6.697 19.656 -16.629 -8.463  1.910  0.940  H15 A1IMT 55 
A1IMT H16 H16 H  0 1 N N N N N N 1.635  10.733 -10.559 6.085   -2.695 -1.879 H16 A1IMT 56 
A1IMT H17 H17 H  0 1 N N N N N N 1.848  10.444 -8.799  4.544   -3.195 -2.616 H17 A1IMT 57 
A1IMT H18 H18 H  0 1 N N N N N N 0.256  10.980 -9.435  4.848   -1.476 -2.267 H18 A1IMT 58 
A1IMT H19 H19 H  0 1 N N N N N N -0.932 16.889 -8.758  0.801   -0.032 -0.442 H19 A1IMT 59 
A1IMT H20 H20 H  0 1 N N N N N N 2.117  16.294 -8.960  1.926   2.393  2.054  H20 A1IMT 60 
A1IMT H21 H21 H  0 1 N N N N N N 3.914  17.617 -8.014  0.636   2.954  4.071  H21 A1IMT 61 
A1IMT H22 H22 H  0 1 N N N N N N -2.788 22.733 -7.477  -1.546  -2.579 -2.630 H22 A1IMT 62 
A1IMT H23 H23 H  0 1 N N N N N N -1.791 23.260 -8.875  -1.632  -2.875 -0.863 H23 A1IMT 63 
A1IMT H24 H24 H  0 1 N N N N N N -3.754 24.649 -9.017  -3.097  -4.607 -1.678 H24 A1IMT 64 
A1IMT H25 H25 H  0 1 N N N N N N -4.844 23.281 -8.610  -3.704  -3.580 -3.020 H25 A1IMT 65 
A1IMT H29 H29 H  0 1 N N N N N N -5.069 18.797 -13.485 -10.337 -1.604 2.214  H29 A1IMT 66 
A1IMT H30 H30 H  0 1 N N N N N N -6.740 18.311 -13.931 -10.731 -0.042 2.970  H30 A1IMT 67 
A1IMT H31 H31 H  0 1 N N N N N N -5.430 18.251 -15.158 -11.314 -0.409 1.329  H31 A1IMT 68 
A1IMT H32 H32 H  0 1 N N N N N N -3.718 20.199 -7.604  -3.447  0.469  -2.741 H32 A1IMT 69 
A1IMT H33 H33 H  0 1 N N N N N N -4.944 21.084 -8.575  -1.903  -0.288 -3.201 H33 A1IMT 70 
A1IMT H34 H34 H  0 1 N N N N N N -4.144 19.626 -9.253  -3.441  -1.064 -3.646 H34 A1IMT 71 
A1IMT H35 H35 H  0 1 N N N N N N -0.924 18.322 -11.049 -0.071  2.138  -1.549 H35 A1IMT 72 
A1IMT H36 H36 H  0 1 N N N N N N -3.673 13.688 -12.362 5.330   4.049  -2.085 H36 A1IMT 73 
A1IMT H37 H37 H  0 1 N N N N N N -2.813 15.903 -13.693 2.978   5.194  -1.418 H37 A1IMT 74 
A1IMT H38 H38 H  0 1 N N N N N N -4.501 15.697 -13.115 3.556   5.142  -3.095 H38 A1IMT 75 
A1IMT H39 H39 H  0 1 N N N N N N -3.191 17.870 -12.470 2.307   3.154  -3.568 H39 A1IMT 76 
A1IMT H40 H40 H  0 1 N N N N N N -4.138 17.022 -11.201 1.196   4.224  -2.672 H40 A1IMT 77 
A1IMT H9  H9  H  0 1 N N N N N N -4.608 22.383 -12.777 -6.814  -2.120 -0.378 H9  A1IMT 78 
A1IMT H10 H10 H  0 1 N N N N N N -2.968 20.399 -14.285 -7.315  0.889  -0.326 H10 A1IMT 79 
# 
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 
A1IMT C26 N4  SING N N 1  
A1IMT C24 N4  SING N N 2  
A1IMT C24 C23 SING N N 3  
A1IMT N4  C25 SING N N 4  
A1IMT C23 C22 DOUB N Z 5  
A1IMT C22 C21 SING N N 6  
A1IMT C31 N6  SING N N 7  
A1IMT C31 C32 SING N N 8  
A1IMT N6  C30 SING N N 9  
A1IMT C32 C28 SING N N 10 
A1IMT O2  C21 DOUB N N 11 
A1IMT C21 N3  SING N N 12 
A1IMT C30 O3  DOUB N N 13 
A1IMT C30 C29 SING N N 14 
A1IMT C28 C29 DOUB N N 15 
A1IMT C28 N5  SING N N 16 
A1IMT C29 C8  SING N N 17 
A1IMT C20 N3  SING N N 18 
A1IMT C20 C19 SING N N 19 
A1IMT N3  C17 SING N N 20 
A1IMT N5  C9  SING N N 21 
A1IMT C8  C9  SING N N 22 
A1IMT C8  N1  SING N N 23 
A1IMT C9  C10 SING N N 24 
A1IMT N1  C7  SING N N 25 
A1IMT C1  O1  SING N N 26 
A1IMT O1  C2  SING N N 27 
A1IMT C17 C16 SING N N 28 
A1IMT C17 C27 SING N N 29 
A1IMT C17 C18 SING N N 30 
A1IMT C16 C15 TRIP N N 31 
A1IMT C19 C18 SING N N 32 
A1IMT C15 C14 SING N N 33 
A1IMT C10 C14 DOUB Y N 34 
A1IMT C10 C11 SING Y N 35 
A1IMT C14 C13 SING Y N 36 
A1IMT C11 C12 DOUB Y N 37 
A1IMT C13 N2  DOUB Y N 38 
A1IMT C7  C2  DOUB Y N 39 
A1IMT C7  C6  SING Y N 40 
A1IMT C12 N2  SING Y N 41 
A1IMT C2  C3  SING Y N 42 
A1IMT C6  C5  DOUB Y N 43 
A1IMT C3  CL1 SING N N 44 
A1IMT C3  C4  DOUB Y N 45 
A1IMT C5  C4  SING Y N 46 
A1IMT N1  H1  SING N N 47 
A1IMT C4  H2  SING N N 48 
A1IMT C5  H3  SING N N 49 
A1IMT C6  H4  SING N N 50 
A1IMT C8  H5  SING N N 51 
A1IMT C13 H6  SING N N 52 
A1IMT C20 H7  SING N N 53 
A1IMT C20 H8  SING N N 54 
A1IMT C24 H11 SING N N 55 
A1IMT C24 H12 SING N N 56 
A1IMT C26 H13 SING N N 57 
A1IMT C26 H14 SING N N 58 
A1IMT C26 H15 SING N N 59 
A1IMT C1  H16 SING N N 60 
A1IMT C1  H17 SING N N 61 
A1IMT C1  H18 SING N N 62 
A1IMT C9  H19 SING N N 63 
A1IMT C11 H20 SING N N 64 
A1IMT C12 H21 SING N N 65 
A1IMT C18 H22 SING N N 66 
A1IMT C18 H23 SING N N 67 
A1IMT C19 H24 SING N N 68 
A1IMT C19 H25 SING N N 69 
A1IMT C25 H29 SING N N 70 
A1IMT C25 H30 SING N N 71 
A1IMT C25 H31 SING N N 72 
A1IMT C27 H32 SING N N 73 
A1IMT C27 H33 SING N N 74 
A1IMT C27 H34 SING N N 75 
A1IMT N5  H35 SING N N 76 
A1IMT N6  H36 SING N N 77 
A1IMT C31 H37 SING N N 78 
A1IMT C31 H38 SING N N 79 
A1IMT C32 H39 SING N N 80 
A1IMT C32 H40 SING N N 81 
A1IMT C22 H9  SING N N 82 
A1IMT C23 H10 SING N N 83 
# 
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 
A1IMT InChI            InChI                1.06  "InChI=1S/C32H37ClN6O3/c1-32(14-7-19-39(32)26(40)10-6-18-38(2)3)15-11-21-20-34-16-12-22(21)28-29(27-24(36-28)13-17-35-31(27)41)37-25-9-5-8-23(33)30(25)42-4/h5-6,8-10,12,16,20,28-29,36-37H,7,13-14,17-19H2,1-4H3,(H,35,41)/b10-6-/t28-,29+,32-/m1/s1" 
A1IMT InChIKey         InChI                1.06  AHAWKVQPOXSIKS-OADSBJQRSA-N                                                                                                                                                                                                                            
A1IMT SMILES_CANONICAL CACTVS               3.385 "COc1c(Cl)cccc1N[C@@H]2[C@H](NC3=C2C(=O)NCC3)c4ccncc4C#C[C@@]5(C)CCCN5C(=O)\C=C/CN(C)C"                                                                                                                                                                
A1IMT SMILES           CACTVS               3.385 "COc1c(Cl)cccc1N[CH]2[CH](NC3=C2C(=O)NCC3)c4ccncc4C#C[C]5(C)CCCN5C(=O)C=CCN(C)C"                                                                                                                                                                       
A1IMT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(CCCN1C(=O)/C=C/CN(C)C)C#Cc2cnccc2[C@@H]3[C@H](C4=C(N3)CCNC4=O)Nc5cccc(c5OC)Cl"                                                                                                                                                                
A1IMT SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CCCN1C(=O)C=CCN(C)C)C#Cc2cnccc2C3C(C4=C(N3)CCNC4=O)Nc5cccc(c5OC)Cl"                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IMT 
_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        "(2~{R},3~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[2-[(2~{R})-1-[(~{E})-4-(dimethylamino)but-2-enoyl]-2-methyl-pyrrolidin-2-yl]ethynyl]pyridin-4-yl]-1,2,3,5,6,7-hexahydropyrrolo[3,2-c]pyridin-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IMT "Create component" 2024-08-27 PDBE 
A1IMT "Modify PCM"       2024-09-27 PDBE 
A1IMT "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IMT 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C23 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
