data_A1B7Q
# 
_chem_comp.id                                    A1B7Q 
_chem_comp.name                                  "(2S)-1-{4-[(7P)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H33 F4 N7 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2R)-1-{4-[(7P)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one adduct" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-02 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        731.762 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B7Q 
_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        9NZN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1B7Q C4  C1  C 0 1 Y N N N N N -15.517 -4.091  -21.777 5.565   5.026  -2.509 C4  A1B7Q 1  
A1B7Q C5  C2  C 0 1 Y N N N N N -16.300 -4.283  -25.410 6.640   4.474  0.975  C5  A1B7Q 2  
A1B7Q C6  C3  C 0 1 Y N N N N N -18.624 -3.868  -25.765 5.072   2.993  2.053  C6  A1B7Q 3  
A1B7Q C7  C4  C 0 1 Y N N N N N -31.820 1.466   -24.850 -10.320 0.896  -1.805 C7  A1B7Q 4  
A1B7Q C8  C5  C 0 1 Y N N N N N -22.281 -2.647  -23.790 0.792   1.944  1.155  C8  A1B7Q 5  
A1B7Q C10 C6  C 0 1 Y N N N N N -17.865 -3.575  -22.085 3.967   3.555  -1.452 C10 A1B7Q 6  
A1B7Q C13 C7  C 0 1 Y N N N N N -17.763 -3.827  -23.490 4.719   3.617  -0.255 C13 A1B7Q 7  
A1B7Q C15 C8  C 0 1 Y N N N N N -22.160 -4.871  -22.919 2.028   -0.045 0.504  C15 A1B7Q 8  
A1B7Q C17 C9  C 0 1 Y N N N N N -16.747 -3.744  -21.277 4.406   4.257  -2.567 C17 A1B7Q 9  
A1B7Q C20 C10 C 0 1 Y N N N N N -24.300 -3.802  -22.718 -0.383  -0.196 0.790  C20 A1B7Q 10 
A1B7Q C21 C11 C 0 1 Y N N N N N -30.450 1.136   -23.161 -8.789  1.279  -0.236 C21 A1B7Q 11 
A1B7Q C22 C12 C 0 1 Y N N N N N -23.984 -6.003  -22.215 0.897   -2.025 0.173  C22 A1B7Q 12 
A1B7Q C24 C13 C 0 1 N N N N N N -28.398 -9.162  -22.483 2.173   -5.737 -3.189 C24 A1B7Q 13 
A1B7Q C26 C14 C 0 1 N N N N N N -25.375 -9.451  -20.409 1.466   -6.152 0.393  C26 A1B7Q 14 
A1B7Q C28 C15 C 0 1 N N N N N N -24.590 -1.388  -22.133 -2.194  -0.270 2.282  C28 A1B7Q 15 
A1B7Q C1  C16 C 0 1 N N N N N N -20.047 -2.591  -21.018 1.796   2.119  -1.570 C1  A1B7Q 16 
A1B7Q C2  C17 C 0 1 N N N N N N -19.094 -3.064  -21.549 2.774   2.766  -1.517 C2  A1B7Q 17 
A1B7Q C3  C18 C 0 1 Y N N N N N -15.378 -4.285  -23.122 6.300   5.105  -1.365 C3  A1B7Q 18 
A1B7Q C9  C19 C 0 1 Y N N N N N -32.740 1.137   -23.932 -10.060 2.161  -2.151 C9  A1B7Q 19 
A1B7Q C11 C20 C 0 1 Y N N N N N -16.474 -4.140  -24.017 5.894   4.404  -0.214 C11 A1B7Q 20 
A1B7Q C12 C21 C 0 1 Y N N N N N -22.932 -3.714  -23.120 0.797   0.586  0.823  C12 A1B7Q 21 
A1B7Q C14 C22 C 0 1 Y N N N N N -18.862 -3.728  -24.418 4.313   2.909  0.898  C14 A1B7Q 22 
A1B7Q C16 C23 C 0 1 Y N N N N N -17.364 -4.147  -26.256 6.223   3.780  2.089  C16 A1B7Q 23 
A1B7Q C18 C24 C 0 1 Y N N N N N -20.830 -4.825  -23.338 3.198   0.729  0.536  C18 A1B7Q 24 
A1B7Q C19 C25 C 0 1 Y N N N N N -20.278 -3.751  -23.967 3.092   2.072  0.868  C19 A1B7Q 25 
A1B7Q C23 C26 C 0 1 N N N N N N -27.654 0.118   -20.722 -5.645  0.194  1.614  C23 A1B7Q 26 
A1B7Q C25 C27 C 0 1 N N N N N N -27.772 -8.855  -21.121 1.154   -5.563 -2.032 C25 A1B7Q 27 
A1B7Q C27 C28 C 0 1 N N N N N N -27.382 -10.051 -23.130 3.301   -6.538 -2.494 C27 A1B7Q 28 
A1B7Q C29 C29 C 0 1 N N N N N N -26.506 -2.992  -22.200 -2.520  0.275  -0.059 C29 A1B7Q 29 
A1B7Q C30 C30 C 0 1 N N N N N N -25.414 -0.791  -20.998 -3.460  0.491  2.687  C30 A1B7Q 30 
A1B7Q C31 C31 C 0 1 N N N N N N -27.309 -1.753  -22.327 -3.799  1.059  0.250  C31 A1B7Q 31 
A1B7Q C32 C32 C 0 1 N N N N N N -24.894 -10.364 -22.567 3.601   -7.103 -0.165 C32 A1B7Q 32 
A1B7Q C33 C33 C 0 1 N N R N N N -24.947 -10.711 -21.111 2.721   -6.771 1.064  C33 A1B7Q 33 
A1B7Q C34 C34 C 0 1 N N S N N N -26.271 -8.687  -21.403 2.061   -5.378 -0.800 C34 A1B7Q 34 
A1B7Q C35 C35 C 0 1 N N N N N N -29.197 1.241   -22.346 -7.905  0.962  0.942  C35 A1B7Q 35 
A1B7Q C36 C36 C 0 1 N N S N N N -29.083 0.224   -21.235 -6.574  0.396  0.444  C36 A1B7Q 36 
A1B7Q C37 C37 C 0 1 N N N N N N -25.886 -7.241  -21.541 2.216   -3.894 -0.459 C37 A1B7Q 37 
A1B7Q N38 N1  N 0 1 Y N N N N N -21.028 -2.650  -24.196 1.915   2.624  1.166  N38 A1B7Q 38 
A1B7Q N39 N2  N 0 1 Y N N N N N -30.510 1.464   -24.423 -9.623  0.457  -0.777 N39 A1B7Q 39 
A1B7Q N40 N3  N 0 1 Y N N N N N -22.685 -6.049  -22.478 2.027   -1.345 0.187  N40 A1B7Q 40 
A1B7Q N41 N4  N 0 1 Y N N N N N -24.800 -4.955  -22.310 -0.277  -1.477 0.463  N41 A1B7Q 41 
A1B7Q N42 N5  N 0 1 N N N N N N -25.102 -2.713  -22.527 -1.608  0.359  1.090  N42 A1B7Q 42 
A1B7Q N43 N6  N 0 1 N N N N N N -26.841 -0.745  -21.356 -4.353  0.566  1.521  N43 A1B7Q 43 
A1B7Q N44 N7  N 0 1 N N N N N N -26.057 -9.431  -22.748 3.365   -5.997 -1.118 N44 A1B7Q 44 
A1B7Q O45 O1  O 0 1 N N N N N N -27.260 0.774   -19.758 -6.061  -0.304 2.639  O45 A1B7Q 45 
A1B7Q O46 O2  O 0 1 N N N N N N -17.224 -4.211  -27.608 6.953   3.848  3.233  O46 A1B7Q 46 
A1B7Q O47 O3  O 0 1 N N N N N N -24.505 -7.196  -21.920 0.936   -3.339 -0.152 O47 A1B7Q 47 
A1B7Q F48 F1  F 0 1 N N N N N N -16.866 -3.486  -19.953 3.702   4.194  -3.718 F48 A1B7Q 48 
A1B7Q F49 F2  F 0 1 N N N N N N -20.053 -5.885  -23.042 4.397   0.181  0.242  F49 A1B7Q 49 
A1B7Q F50 F3  F 0 1 N N N N N N -25.955 -11.684 -20.938 2.389   -7.931 1.772  F50 A1B7Q 50 
A1B7Q S51 S1  S 0 1 Y N N N N N -31.982 0.800   -22.438 -8.830  2.781  -1.052 S51 A1B7Q 51 
A1B7Q F1  F4  F 0 1 N Y N N N N -30.282 0.265   -19.856 -6.797  -0.830 -0.191 F1  A1B7Q 52 
A1B7Q H54 H1  H 0 1 N N N N N N -14.671 -4.209  -21.116 5.890   5.565  -3.386 H54 A1B7Q 53 
A1B7Q H55 H2  H 0 1 N N N N N N -15.321 -4.501  -25.809 7.538   5.072  1.015  H55 A1B7Q 54 
A1B7Q H56 H3  H 0 1 N N N N N N -19.445 -3.757  -26.458 4.770   2.446  2.933  H56 A1B7Q 55 
A1B7Q H57 H4  H 0 1 N N N N N N -32.090 1.718   -25.865 -11.046 0.287  -2.322 H57 A1B7Q 56 
A1B7Q H58 H5  H 0 1 N N N N N N -22.861 -1.757  -23.984 -0.138  2.435  1.399  H58 A1B7Q 57 
A1B7Q H61 H6  H 0 1 N N N N N N -28.546 -8.241  -23.066 1.737   -6.308 -4.009 H61 A1B7Q 58 
A1B7Q H60 H7  H 0 1 N N N N N N -29.361 -9.681  -22.367 2.536   -4.771 -3.538 H60 A1B7Q 59 
A1B7Q H65 H8  H 0 1 N N N N N N -24.496 -8.845  -20.144 0.789   -6.933 0.047  H65 A1B7Q 60 
A1B7Q H64 H9  H 0 1 N N N N N N -25.940 -9.696  -19.497 0.954   -5.475 1.076  H64 A1B7Q 61 
A1B7Q H69 H10 H 0 1 N N N N N N -23.546 -1.491  -21.802 -1.474  -0.240 3.099  H69 A1B7Q 62 
A1B7Q H68 H11 H 0 1 N N N N N N -24.635 -0.714  -23.001 -2.448  -1.306 2.058  H68 A1B7Q 63 
A1B7Q H52 H12 H 0 1 N N N N N N -20.897 -2.169  -20.545 0.921   1.541  -1.618 H52 A1B7Q 64 
A1B7Q H53 H13 H 0 1 N N N N N N -14.410 -4.556  -23.516 7.196   5.707  -1.340 H53 A1B7Q 65 
A1B7Q H59 H14 H 0 1 N N N N N N -33.804 1.092   -24.111 -10.521 2.705  -2.961 H59 A1B7Q 66 
A1B7Q H62 H15 H 0 1 N N N N N N -28.193 -7.929  -20.702 0.535   -4.679 -2.192 H62 A1B7Q 67 
A1B7Q H63 H16 H 0 1 N N N N N N -27.943 -9.686  -20.421 0.533   -6.452 -1.927 H63 A1B7Q 68 
A1B7Q H67 H17 H 0 1 N N N N N N -27.509 -10.060 -24.223 3.054   -7.599 -2.472 H67 A1B7Q 69 
A1B7Q H66 H18 H 0 1 N N N N N N -27.459 -11.078 -22.744 4.249   -6.379 -3.007 H66 A1B7Q 70 
A1B7Q H71 H19 H 0 1 N N N N N N -26.897 -3.753  -22.891 -2.769  -0.768 -0.250 H71 A1B7Q 71 
A1B7Q H70 H20 H 0 1 N N N N N N -26.573 -3.366  -21.168 -2.036  0.701  -0.939 H70 A1B7Q 72 
A1B7Q H72 H21 H 0 1 N N N N N N -25.288 -1.409  -20.097 -3.961  -0.037 3.498  H72 A1B7Q 73 
A1B7Q H73 H22 H 0 1 N N N N N N -25.060 0.230   -20.794 -3.194  1.497  3.013  H73 A1B7Q 74 
A1B7Q H74 H23 H 0 1 N N N N N N -27.203 -1.353  -23.346 -3.567  2.120  0.340  H74 A1B7Q 75 
A1B7Q H75 H24 H 0 1 N N N N N N -28.367 -1.983  -22.132 -4.525  0.906  -0.549 H75 A1B7Q 76 
A1B7Q H77 H25 H 0 1 N N N N N N -25.011 -11.263 -23.190 4.653   -7.139 0.121  H77 A1B7Q 77 
A1B7Q H76 H26 H 0 1 N N N N N N -23.947 -9.865  -22.818 3.296   -8.054 -0.603 H76 A1B7Q 78 
A1B7Q H78 H27 H 0 1 N N N N N N -23.966 -11.052 -20.748 3.214   -6.047 1.713  H78 A1B7Q 79 
A1B7Q H79 H28 H 0 1 N N N N N N -28.337 1.111   -23.020 -7.722  1.872  1.514  H79 A1B7Q 80 
A1B7Q H80 H29 H 0 1 N N N N N N -29.163 2.245   -21.897 -8.398  0.227  1.578  H80 A1B7Q 81 
A1B7Q H81 H30 H 0 1 N N N N N N -29.293 -0.747  -21.707 -6.123  1.094  -0.261 H81 A1B7Q 82 
A1B7Q H84 H31 H 0 1 N N N N N N -26.029 -6.721  -20.582 2.875   -3.786 0.403  H84 A1B7Q 83 
A1B7Q H83 H32 H 0 1 N N N N N N -26.503 -6.760  -22.314 2.645   -3.368 -1.312 H83 A1B7Q 84 
A1B7Q H85 H34 H 0 1 N N N N N N -16.320 -4.408  -27.824 7.646   3.176  3.299  H85 A1B7Q 85 
# 
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 
A1B7Q O46 C16 SING N N 1  
A1B7Q C16 C6  DOUB Y N 2  
A1B7Q C16 C5  SING Y N 3  
A1B7Q C6  C14 SING Y N 4  
A1B7Q C5  C11 DOUB Y N 5  
A1B7Q C7  N39 SING Y N 6  
A1B7Q C7  C9  DOUB Y N 7  
A1B7Q N39 C21 DOUB Y N 8  
A1B7Q C14 C19 SING N N 9  
A1B7Q C14 C13 DOUB Y N 10 
A1B7Q N38 C19 DOUB Y N 11 
A1B7Q N38 C8  SING Y N 12 
A1B7Q C11 C13 SING Y N 13 
A1B7Q C11 C3  SING Y N 14 
A1B7Q C19 C18 SING Y N 15 
A1B7Q C9  S51 SING Y N 16 
A1B7Q C8  C12 DOUB Y N 17 
A1B7Q C13 C10 SING Y N 18 
A1B7Q C18 F49 SING N N 19 
A1B7Q C18 C15 DOUB Y N 20 
A1B7Q C21 S51 SING Y N 21 
A1B7Q C21 C35 SING N N 22 
A1B7Q C27 N44 SING N N 23 
A1B7Q C27 C24 SING N N 24 
A1B7Q C3  C4  DOUB Y N 25 
A1B7Q C12 C15 SING Y N 26 
A1B7Q C12 C20 SING Y N 27 
A1B7Q C15 N40 SING Y N 28 
A1B7Q N44 C32 SING N N 29 
A1B7Q N44 C34 SING N N 30 
A1B7Q C20 N42 SING N N 31 
A1B7Q C20 N41 DOUB Y N 32 
A1B7Q C32 C33 SING N N 33 
A1B7Q N42 C29 SING N N 34 
A1B7Q N42 C28 SING N N 35 
A1B7Q C24 C25 SING N N 36 
A1B7Q N40 C22 DOUB Y N 37 
A1B7Q C35 C36 SING N N 38 
A1B7Q C31 C29 SING N N 39 
A1B7Q C31 N43 SING N N 40 
A1B7Q N41 C22 SING Y N 41 
A1B7Q C22 O47 SING N N 42 
A1B7Q C28 C30 SING N N 43 
A1B7Q C10 C2  SING N N 44 
A1B7Q C10 C17 DOUB Y N 45 
A1B7Q O47 C37 SING N N 46 
A1B7Q C4  C17 SING Y N 47 
A1B7Q C2  C1  TRIP N N 48 
A1B7Q C37 C34 SING N N 49 
A1B7Q C34 C25 SING N N 50 
A1B7Q C34 C26 SING N N 51 
A1B7Q N43 C30 SING N N 52 
A1B7Q N43 C23 SING N N 53 
A1B7Q C17 F48 SING N N 54 
A1B7Q C36 C23 SING N N 55 
A1B7Q C33 F50 SING N N 56 
A1B7Q C33 C26 SING N N 57 
A1B7Q C23 O45 DOUB N N 58 
A1B7Q C36 F1  SING N N 59 
A1B7Q C4  H54 SING N N 60 
A1B7Q C5  H55 SING N N 61 
A1B7Q C6  H56 SING N N 62 
A1B7Q C7  H57 SING N N 63 
A1B7Q C8  H58 SING N N 64 
A1B7Q C24 H61 SING N N 65 
A1B7Q C24 H60 SING N N 66 
A1B7Q C26 H65 SING N N 67 
A1B7Q C26 H64 SING N N 68 
A1B7Q C28 H69 SING N N 69 
A1B7Q C28 H68 SING N N 70 
A1B7Q C1  H52 SING N N 71 
A1B7Q C3  H53 SING N N 72 
A1B7Q C9  H59 SING N N 73 
A1B7Q C25 H62 SING N N 74 
A1B7Q C25 H63 SING N N 75 
A1B7Q C27 H67 SING N N 76 
A1B7Q C27 H66 SING N N 77 
A1B7Q C29 H71 SING N N 78 
A1B7Q C29 H70 SING N N 79 
A1B7Q C30 H72 SING N N 80 
A1B7Q C30 H73 SING N N 81 
A1B7Q C31 H74 SING N N 82 
A1B7Q C31 H75 SING N N 83 
A1B7Q C32 H77 SING N N 84 
A1B7Q C32 H76 SING N N 85 
A1B7Q C33 H78 SING N N 86 
A1B7Q C35 H79 SING N N 87 
A1B7Q C35 H80 SING N N 88 
A1B7Q C36 H81 SING N N 89 
A1B7Q C37 H84 SING N N 90 
A1B7Q C37 H83 SING N N 91 
A1B7Q O46 H85 SING N N 92 
# 
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 
A1B7Q SMILES           ACDLabs              14.52   "FC(Cc1nccs1)C(=O)N1CCN(CC1)c1nc(OCC23CCCN3CC(F)C2)nc2c1cnc(c1cc(O)cc3ccc(F)c(C#C)c31)c2F"                                                                                                                                                                                 
A1B7Q InChI            InChI                1.06    "InChI=1S/C37H33F4N7O3S/c1-2-24-27(39)5-4-21-14-23(49)15-25(30(21)24)32-31(41)33-26(18-43-32)34(45-36(44-33)51-20-37-6-3-8-48(37)19-22(38)17-37)46-9-11-47(12-10-46)35(50)28(40)16-29-42-7-13-52-29/h1,4-5,7,13-15,18,22,28,49H,3,6,8-12,16-17,19-20H2/t22-,28+,37+/m1/s1" 
A1B7Q InChIKey         InChI                1.06    IAZCUJGKQOHEPZ-ONXHQLSPSA-N                                                                                                                                                                                                                                                
A1B7Q SMILES_CANONICAL CACTVS               3.385   "Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7CCN(CC7)C(=O)[C@@H](F)Cc8sccn8"                                                                                                                                                                    
A1B7Q SMILES           CACTVS               3.385   "Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7CCN(CC7)C(=O)[CH](F)Cc8sccn8"                                                                                                                                                                         
A1B7Q SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7CCN(CC7)C(=O)[C@H](Cc8nccs8)F)F)F"                                                                                                                                                                
A1B7Q SMILES           "OpenEye OEToolkits" 3.1.0.0 "C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CCN(CC7)C(=O)C(Cc8nccs8)F)F)F"                                                                                                                                                                             
# 
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 
A1B7Q "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-1-{4-[(7P)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one"                  
A1B7Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-1-[4-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoranyl-3-(1,3-thiazol-2-yl)propan-1-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1B7Q 
_pdbx_chem_comp_synonyms.name         "(2R)-1-{4-[(7P)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl}-2-fluoro-3-(1,3-thiazol-2-yl)propan-1-one adduct" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B7Q "Create component" 2025-04-02 RCSB 
A1B7Q "Modify synonyms"  2025-05-08 RCSB 
A1B7Q "Modify PCM"       2025-10-29 RCSB 
A1B7Q "Initial release"  2025-11-05 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1B7Q 
_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               C36 
_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      ? 
# 
