data_XQ6
# 
_chem_comp.id                                    XQ6 
_chem_comp.name                                  "(2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H43 Cl F4 N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-08 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        791.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XQ6 
_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        8UN5 
_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 
XQ6 C4   C1  C  0 1 Y N N N N N 11.398 -32.258 -51.452 6.662   3.615  -2.193 C4   XQ6 1  
XQ6 C14  C2  C  0 1 Y N N N N N 14.825 -31.058 -47.217 1.551   2.136  -0.138 C14  XQ6 2  
XQ6 C6   C3  C  0 1 Y N N N N N 12.161 -30.719 -49.860 5.230   2.435  -0.812 C6   XQ6 3  
XQ6 C7   C4  C  0 1 Y N N N N N 10.996 -29.965 -49.952 6.208   2.334  0.174  C7   XQ6 4  
XQ6 C8   C5  C  0 1 N N N N N N 10.825 -28.729 -49.119 5.916   1.617  1.467  C8   XQ6 5  
XQ6 C12  C6  C  0 1 Y N N N N N 13.411 -30.549 -49.085 3.894   1.834  -0.585 C12  XQ6 6  
XQ6 C13  C7  C  0 1 Y N N N N N 13.619 -31.174 -47.848 2.788   2.665  -0.348 C13  XQ6 7  
XQ6 C3   C8  C  0 1 Y N N N N N 10.206 -31.556 -51.586 7.683   3.549  -1.249 C3   XQ6 8  
XQ6 C1   C9  C  0 1 N N N N N N 8.702  -29.665 -51.010 8.537   2.810  0.997  C1   XQ6 9  
XQ6 C15  C10 C  0 1 Y N N N N N 15.887 -30.353 -47.811 1.375   0.747  -0.150 C15  XQ6 10 
XQ6 C16  C11 C  0 1 Y N N N N N 15.671 -29.754 -49.074 2.480   -0.105 -0.388 C16  XQ6 11 
XQ6 C17  C12 C  0 1 Y N N N N N 14.435 -29.854 -49.706 3.747   0.456  -0.609 C17  XQ6 12 
XQ6 C2   C13 C  0 1 Y N N N N N 10.007 -30.403 -50.837 7.454   2.899  -0.048 C2   XQ6 13 
XQ6 C20  C14 C  0 1 Y N N N N N 17.830 -28.996 -49.087 1.084   -1.931 -0.186 C20  XQ6 14 
XQ6 C22  C15 C  0 1 Y N N N N N 17.179 -30.208 -47.220 0.107   0.153  0.069  C22  XQ6 15 
XQ6 C24  C16 C  0 1 N N N N N N 18.839 -31.317 -45.817 -2.071  0.634  -0.664 C24  XQ6 16 
XQ6 C25  C17 C  0 1 N N N N N N 19.631 -30.446 -44.828 -3.215  1.638  -0.484 C25  XQ6 17 
XQ6 C27  C18 C  0 1 N N N N N N 17.537 -29.485 -43.905 -2.601  1.774  1.961  C27  XQ6 18 
XQ6 C28  C19 C  0 1 N N S N N N 16.720 -30.421 -44.796 -1.482  0.765  1.685  C28  XQ6 19 
XQ6 C30  C20 C  0 1 N N N N N N 16.417 -31.743 -44.071 -0.324  1.008  2.656  C30  XQ6 20 
XQ6 C31  C21 C  0 1 N N N N N N 19.191 -30.439 -42.380 -4.931  1.469  1.260  C31  XQ6 21 
XQ6 C33  C22 C  0 1 N N N N N N 20.448 -31.151 -42.115 -5.929  1.204  0.221  C33  XQ6 22 
XQ6 C34  C23 C  0 1 N N N N N N 20.987 -31.235 -40.884 -7.238  1.160  0.539  C34  XQ6 23 
XQ6 C35  C24 C  0 1 Y N N N N N 22.220 -32.023 -40.681 -8.241  0.894  -0.506 C35  XQ6 24 
XQ6 C36  C25 C  0 1 Y N N N N N 22.234 -33.357 -41.126 -7.835  0.680  -1.825 C36  XQ6 25 
XQ6 C37  C26 C  0 1 Y N N N N N 23.360 -34.140 -40.939 -8.779  0.432  -2.798 C37  XQ6 26 
XQ6 C38  C27 C  0 1 Y N N N N N 24.466 -33.613 -40.296 -10.121 0.398  -2.467 C38  XQ6 27 
XQ6 C39  C28 C  0 1 Y N N N N N 24.442 -32.300 -39.833 -10.534 0.609  -1.158 C39  XQ6 28 
XQ6 C40  C29 C  0 1 Y N N N N N 23.335 -31.513 -40.016 -9.603  0.848  -0.175 C40  XQ6 29 
XQ6 C41  C30 C  0 1 N N N N N N 23.284 -30.097 -39.526 -10.000 1.066  1.262  C41  XQ6 30 
XQ6 C43  C31 C  0 1 N N N N N N 25.582 -30.317 -38.786 -12.230 0.399  0.648  C43  XQ6 31 
XQ6 C44  C32 C  0 1 N N N N N N 25.680 -31.797 -39.145 -12.010 0.566  -0.856 C44  XQ6 32 
XQ6 C46  C33 C  0 1 N N N N N N 20.048 -28.169 -49.184 2.095   -4.062 -0.448 C46  XQ6 33 
XQ6 C47  C34 C  0 1 N N S N N N 20.851 -27.264 -50.111 1.725   -5.546 -0.428 C47  XQ6 34 
XQ6 C48  C35 C  0 1 N N N N N N 22.282 -27.139 -49.562 0.693   -5.872 -1.526 C48  XQ6 35 
XQ6 C49  C36 C  0 1 N N N N N N 23.034 -28.204 -50.403 1.135   -7.273 -2.023 C49  XQ6 36 
XQ6 C50  C37 C  0 1 N N N N N N 22.368 -28.007 -51.790 2.677   -7.173 -1.911 C50  XQ6 37 
XQ6 C52  C38 C  0 1 N N N N N N 20.220 -27.022 -52.407 3.063   -7.311 0.473  C52  XQ6 38 
XQ6 C53  C39 C  0 1 N N N N N N 20.308 -25.617 -51.826 2.337   -6.598 1.647  C53  XQ6 39 
XQ6 C54  C40 C  0 1 N N N N N N 20.451 -24.480 -52.466 2.668   -6.553 2.914  C54  XQ6 40 
XQ6 C55  C41 C  0 1 N N N N N N 20.180 -25.882 -50.318 1.146   -5.951 0.943  C55  XQ6 41 
XQ6 F10  F1  F  0 1 N N N N N N 9.557  -28.697 -48.522 6.322   0.283  1.363  F10  XQ6 42 
XQ6 F11  F2  F  0 1 N N N N N N 11.755 -28.727 -48.082 6.611   2.237  2.511  F11  XQ6 43 
XQ6 F18  F3  F  0 1 N N N N N N 14.262 -29.276 -50.916 4.814   -0.340 -0.837 F18  XQ6 44 
XQ6 F9   F4  F  0 1 N N N N N N 11.020 -27.615 -49.933 4.542   1.668  1.728  F9   XQ6 45 
XQ6 N19  N1  N  0 1 Y N N N N N 16.657 -29.080 -49.664 2.284   -1.433 -0.395 N19  XQ6 46 
XQ6 N21  N2  N  0 1 Y N N N N N 18.108 -29.547 -47.911 0.019   -1.169 0.041  N21  XQ6 47 
XQ6 N23  N3  N  0 1 N N N N N N 17.477 -30.799 -46.005 -1.007  0.930  0.305  N23  XQ6 48 
XQ6 N26  N4  N  0 1 N N N N N N 18.808 -30.146 -43.652 -3.635  1.621  0.926  N26  XQ6 49 
XQ6 N42  N5  N  0 1 N N N N N N 24.204 -29.942 -38.390 -11.426 1.392  1.357  N42  XQ6 50 
XQ6 N5   N6  N  0 1 Y N N N N N 12.302 -31.808 -50.614 5.483   3.065  -1.953 N5   XQ6 51 
XQ6 N51  N7  N  0 1 N N N N N N 20.937 -27.892 -51.451 2.913   -6.393 -0.677 N51  XQ6 52 
XQ6 N57  N8  N  0 1 N N N N N N 11.649 -33.414 -52.183 6.882   4.270  -3.399 N57  XQ6 53 
XQ6 O32  O1  O  0 1 N N N N N N 18.436 -30.196 -41.441 -5.273  1.551  2.425  O32  XQ6 54 
XQ6 O45  O2  O  0 1 N N N N N N 18.760 -28.303 -49.762 0.928   -3.276 -0.201 O45  XQ6 55 
XQ6 CL56 CL1 CL 0 0 N N N N N N 12.314 -32.043 -47.099 2.999   4.388  -0.324 CL56 XQ6 56 
XQ6 H62  H1  H  0 1 N N N N N N 14.965 -31.514 -46.248 0.708   2.787  0.043  H62  XQ6 57 
XQ6 H61  H2  H  0 1 N N N N N N 9.442  -31.903 -52.266 8.643   3.999  -1.452 H61  XQ6 58 
XQ6 H59  H3  H  0 1 N N N N N N 7.963  -30.054 -50.294 8.471   3.670  1.663  H59  XQ6 59 
XQ6 H58  H4  H  0 1 N N N N N N 8.861  -28.592 -50.827 8.410   1.893  1.573  H58  XQ6 60 
XQ6 H60  H5  H  0 1 N N N N N N 8.332  -29.811 -52.035 9.512   2.801  0.509  H60  XQ6 61 
XQ6 H64  H6  H  0 1 N N N N N N 18.782 -32.344 -45.426 -2.444  -0.376 -0.496 H64  XQ6 62 
XQ6 H63  H7  H  0 1 N N N N N N 19.358 -31.322 -46.787 -1.674  0.712  -1.676 H63  XQ6 63 
XQ6 H66  H8  H  0 1 N N N N N N 20.536 -30.986 -44.511 -2.871  2.637  -0.751 H66  XQ6 64 
XQ6 H65  H9  H  0 1 N N N N N N 19.919 -29.505 -45.321 -4.054  1.355  -1.119 H65  XQ6 65 
XQ6 H67  H10 H  0 1 N N N N N N 17.705 -28.526 -44.417 -3.035  1.581  2.943  H67  XQ6 66 
XQ6 H68  H11 H  0 1 N N N N N N 17.008 -29.307 -42.957 -2.201  2.787  1.931  H68  XQ6 67 
XQ6 H29  H12 H  0 1 N N N N N N 15.775 -29.932 -45.075 -1.863  -0.247 1.820  H29  XQ6 68 
XQ6 H71  H13 H  0 1 N N N N N N 15.849 -31.536 -43.152 -0.697  0.981  3.680  H71  XQ6 69 
XQ6 H69  H14 H  0 1 N N N N N N 15.824 -32.394 -44.729 0.430   0.233  2.523  H69  XQ6 70 
XQ6 H70  H15 H  0 1 N N N N N N 17.361 -32.245 -43.813 0.119   1.984  2.456  H70  XQ6 71 
XQ6 H72  H16 H  0 1 N N N N N N 20.960 -31.625 -42.939 -5.615  1.043  -0.800 H72  XQ6 72 
XQ6 H73  H17 H  0 1 N N N N N N 20.521 -30.730 -40.051 -7.551  1.321  1.560  H73  XQ6 73 
XQ6 H74  H18 H  0 1 N N N N N N 21.365 -33.771 -41.615 -6.786  0.710  -2.082 H74  XQ6 74 
XQ6 H75  H19 H  0 1 N N N N N N 23.375 -35.160 -41.294 -8.471  0.265  -3.820 H75  XQ6 75 
XQ6 H76  H20 H  0 1 N N N N N N 25.348 -34.220 -40.153 -10.856 0.204  -3.234 H76  XQ6 76 
XQ6 H78  H21 H  0 1 N N N N N N 23.584 -29.417 -40.337 -9.799  0.159  1.832  H78  XQ6 77 
XQ6 H77  H22 H  0 1 N N N N N N 22.260 -29.856 -39.205 -9.415  1.888  1.676  H77  XQ6 78 
XQ6 H80  H23 H  0 1 N N N N N N 26.264 -30.107 -37.949 -13.284 0.543  0.886  H80  XQ6 79 
XQ6 H81  H24 H  0 1 N N N N N N 25.878 -29.717 -39.659 -11.921 -0.603 0.945  H81  XQ6 80 
XQ6 H83  H25 H  0 1 N N N N N N 25.832 -32.376 -38.222 -12.475 1.494  -1.189 H83  XQ6 81 
XQ6 H82  H26 H  0 1 N N N N N N 26.541 -31.942 -39.814 -12.463 -0.274 -1.383 H82  XQ6 82 
XQ6 H84  H27 H  0 1 N N N N N N 20.532 -29.154 -49.103 2.838   -3.862 0.324  H84  XQ6 83 
XQ6 H85  H28 H  0 1 N N N N N N 19.970 -27.715 -48.185 2.507   -3.804 -1.424 H85  XQ6 84 
XQ6 H86  H29 H  0 1 N N N N N N 22.322 -27.374 -48.488 -0.313  -5.912 -1.109 H86  XQ6 85 
XQ6 H87  H30 H  0 1 N N N N N N 22.690 -26.132 -49.732 0.745   -5.141 -2.332 H87  XQ6 86 
XQ6 H88  H31 H  0 1 N N N N N N 22.866 -29.219 -50.014 0.747   -8.058 -1.374 H88  XQ6 87 
XQ6 H89  H32 H  0 1 N N N N N N 24.114 -28.000 -50.441 0.828   -7.436 -3.056 H89  XQ6 88 
XQ6 H90  H33 H  0 1 N N N N N N 22.552 -28.872 -52.444 3.117   -8.166 -1.822 H90  XQ6 89 
XQ6 H91  H34 H  0 1 N N N N N N 22.734 -27.092 -52.279 3.087   -6.650 -2.774 H91  XQ6 90 
XQ6 H92  H35 H  0 1 N N N N N N 19.169 -27.335 -52.498 4.115   -7.464 0.716  H92  XQ6 91 
XQ6 H93  H36 H  0 1 N N N N N N 20.701 -27.060 -53.396 2.582   -8.264 0.254  H93  XQ6 92 
XQ6 H94  H37 H  0 1 N N N N N N 20.493 -23.552 -51.915 3.558   -7.061 3.258  H94  XQ6 93 
XQ6 H95  H38 H  0 1 N N N N N N 20.527 -24.473 -53.543 2.052   -6.009 3.614  H95  XQ6 94 
XQ6 H96  H39 H  0 1 N N N N N N 20.703 -25.105 -49.741 0.805   -5.073 1.492  H96  XQ6 95 
XQ6 H97  H40 H  0 1 N N N N N N 19.123 -25.914 -50.017 0.335   -6.669 0.821  H97  XQ6 96 
XQ6 H79  H41 H  0 1 N N N N N N 24.196 -28.989 -38.087 -11.715 1.473  2.321  H1   XQ6 97 
XQ6 H98  H44 H  0 1 N N N N N N 12.555 -33.767 -51.948 6.173   4.322  -4.059 H98  XQ6 98 
XQ6 H99  H45 H  0 1 N N N N N N 10.957 -34.102 -51.966 7.745   4.675  -3.580 H99  XQ6 99 
# 
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 
XQ6 C54 C53  DOUB N N 1   
XQ6 C52 C53  SING N N 2   
XQ6 C52 N51  SING N N 3   
XQ6 N57 C4   SING N N 4   
XQ6 C53 C55  SING N N 5   
XQ6 C50 N51  SING N N 6   
XQ6 C50 C49  SING N N 7   
XQ6 C3  C4   DOUB Y N 8   
XQ6 C3  C2   SING Y N 9   
XQ6 C4  N5   SING Y N 10  
XQ6 N51 C47  SING N N 11  
XQ6 C1  C2   SING N N 12  
XQ6 F18 C17  SING N N 13  
XQ6 C2  C7   DOUB Y N 14  
XQ6 N5  C6   DOUB Y N 15  
XQ6 C49 C48  SING N N 16  
XQ6 C55 C47  SING N N 17  
XQ6 C47 C48  SING N N 18  
XQ6 C47 C46  SING N N 19  
XQ6 C7  C6   SING Y N 20  
XQ6 C7  C8   SING N N 21  
XQ6 F9  C8   SING N N 22  
XQ6 C6  C12  SING N N 23  
XQ6 O45 C46  SING N N 24  
XQ6 O45 C20  SING N N 25  
XQ6 C17 C12  DOUB Y N 26  
XQ6 C17 C16  SING Y N 27  
XQ6 N19 C20  DOUB Y N 28  
XQ6 N19 C16  SING Y N 29  
XQ6 C8  F10  SING N N 30  
XQ6 C8  F11  SING N N 31  
XQ6 C20 N21  SING Y N 32  
XQ6 C12 C13  SING Y N 33  
XQ6 C16 C15  DOUB Y N 34  
XQ6 N21 C22  DOUB Y N 35  
XQ6 C13 C14  DOUB Y N 36  
XQ6 C13 CL56 SING N N 37  
XQ6 C15 C22  SING Y N 38  
XQ6 C15 C14  SING Y N 39  
XQ6 C22 N23  SING N N 40  
XQ6 N23 C24  SING N N 41  
XQ6 N23 C28  SING N N 42  
XQ6 C24 C25  SING N N 43  
XQ6 C25 N26  SING N N 44  
XQ6 C28 C30  SING N N 45  
XQ6 C28 C27  SING N N 46  
XQ6 C27 N26  SING N N 47  
XQ6 N26 C31  SING N N 48  
XQ6 C31 C33  SING N N 49  
XQ6 C31 O32  DOUB N N 50  
XQ6 C33 C34  DOUB N E 51  
XQ6 C36 C37  DOUB Y N 52  
XQ6 C36 C35  SING Y N 53  
XQ6 C37 C38  SING Y N 54  
XQ6 C34 C35  SING N N 55  
XQ6 C35 C40  DOUB Y N 56  
XQ6 C38 C39  DOUB Y N 57  
XQ6 C40 C39  SING Y N 58  
XQ6 C40 C41  SING N N 59  
XQ6 C39 C44  SING N N 60  
XQ6 C41 N42  SING N N 61  
XQ6 C44 C43  SING N N 62  
XQ6 C43 N42  SING N N 63  
XQ6 C14 H62  SING N N 64  
XQ6 C3  H61  SING N N 65  
XQ6 C1  H59  SING N N 66  
XQ6 C1  H58  SING N N 67  
XQ6 C1  H60  SING N N 68  
XQ6 C24 H64  SING N N 69  
XQ6 C24 H63  SING N N 70  
XQ6 C25 H66  SING N N 71  
XQ6 C25 H65  SING N N 72  
XQ6 C27 H67  SING N N 73  
XQ6 C27 H68  SING N N 74  
XQ6 C28 H29  SING N N 75  
XQ6 C30 H71  SING N N 76  
XQ6 C30 H69  SING N N 77  
XQ6 C30 H70  SING N N 78  
XQ6 C33 H72  SING N N 79  
XQ6 C34 H73  SING N N 80  
XQ6 C36 H74  SING N N 81  
XQ6 C37 H75  SING N N 82  
XQ6 C38 H76  SING N N 83  
XQ6 C41 H78  SING N N 84  
XQ6 C41 H77  SING N N 85  
XQ6 C43 H80  SING N N 86  
XQ6 C43 H81  SING N N 87  
XQ6 C44 H83  SING N N 88  
XQ6 C44 H82  SING N N 89  
XQ6 C46 H84  SING N N 90  
XQ6 C46 H85  SING N N 91  
XQ6 C48 H86  SING N N 92  
XQ6 C48 H87  SING N N 93  
XQ6 C49 H88  SING N N 94  
XQ6 C49 H89  SING N N 95  
XQ6 C50 H90  SING N N 96  
XQ6 C50 H91  SING N N 97  
XQ6 C52 H92  SING N N 98  
XQ6 C52 H93  SING N N 99  
XQ6 C54 H94  SING N N 100 
XQ6 C54 H95  SING N N 101 
XQ6 C55 H96  SING N N 102 
XQ6 C55 H97  SING N N 103 
XQ6 N42 H79  SING N N 104 
XQ6 N57 H98  SING N N 105 
XQ6 N57 H99  SING N N 106 
# 
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 
XQ6 SMILES           ACDLabs              12.01 "FC(F)(F)c1c(C)cc(N)nc1c1c(F)c2nc(nc(N3CCN(CC3C)C(=O)/C=C/c3cccc4CCNCc43)c2cc1Cl)OCC12CC(=C)CN2CCC1"                                                                                                                                                                                          
XQ6 InChI            InChI                1.06  "InChI=1S/C41H43ClF4N8O2/c1-23-18-40(11-5-13-53(40)20-23)22-56-39-50-36-28(17-30(42)33(35(36)43)37-34(41(44,45)46)24(2)16-31(47)49-37)38(51-39)54-15-14-52(21-25(54)3)32(55)9-8-26-6-4-7-27-10-12-48-19-29(26)27/h4,6-9,16-17,25,48H,1,5,10-15,18-22H2,2-3H3,(H2,47,49)/b9-8+/t25-,40-/m0/s1" 
XQ6 InChIKey         InChI                1.06  XQQOMNLLENOABJ-FXWKYHFRSA-N                                                                                                                                                                                                                                                                   
XQ6 SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CN(CCN1c2nc(OC[C@@]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc(N)cc(C)c6C(F)(F)F)C(=O)\C=C\c7cccc8CCNCc78"                                                                                                                                                                                
XQ6 SMILES           CACTVS               3.385 "C[CH]1CN(CCN1c2nc(OC[C]34CCCN3CC(=C)C4)nc5c(F)c(c(Cl)cc25)c6nc(N)cc(C)c6C(F)(F)F)C(=O)C=Cc7cccc8CCNCc78"                                                                                                                                                                                     
XQ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(C[C@@H]4C)C(=O)/C=C/c5cccc6c5CNCC6)OC[C@@]78CCCN7CC(=C)C8)Cl)N"                                                                                                                                                                                 
XQ6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1C(F)(F)F)c2c(cc3c(c2F)nc(nc3N4CCN(CC4C)C(=O)C=Cc5cccc6c5CNCC6)OCC78CCCN7CC(=C)C8)Cl)N"                                                                                                                                                                                            
# 
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 
XQ6 "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one"               
XQ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-1-[(3~{S})-4-[7-[6-azanyl-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloranyl-8-fluoranyl-2-[[(8~{S})-6-methylidene-2,3,5,7-tetrahydro-1~{H}-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methyl-piperazin-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-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 
XQ6 "Create component"         2023-11-08 RCSB 
XQ6 "Modify component atom id" 2023-11-08 RCSB 
XQ6 "Initial release"          2023-12-20 RCSB 
# 
