data_A1L65
# 
_chem_comp.id                                    A1L65 
_chem_comp.name                                  "6-cyclopropyl-4-[(1~{S},4~{S})-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoranyl-5-methyl-1~{H}-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxy-quinazoline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H37 F N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-25 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        620.716 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L65 
_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        9L6A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1L65 C7  C1  C 0 1 Y N N N N N -6.173 -16.930 8.157  3.345  5.389  0.002  C7  A1L65 1  
A1L65 C6  C2  C 0 1 Y N N N N N -5.215 -17.916 8.360  4.121  4.245  0.034  C6  A1L65 2  
A1L65 C8  C3  C 0 1 Y N N N N N -5.840 -15.653 7.735  1.996  5.319  0.296  C8  A1L65 3  
A1L65 C5  C4  C 0 1 Y N N N N N -3.886 -17.604 8.119  3.546  3.030  0.355  C5  A1L65 4  
A1L65 C9  C5  C 0 1 Y N N N N N -4.491 -15.348 7.520  1.423  4.104  0.623  C9  A1L65 5  
A1L65 C16 C6  C 0 1 Y N N N N N 2.674  -15.610 8.301  -0.808 -2.675 0.263  C16 A1L65 6  
A1L65 C41 C7  C 0 1 Y N N N N N -0.319 -21.368 8.604  5.442  -1.444 -0.766 C41 A1L65 7  
A1L65 C44 C8  C 0 1 Y N N N N N -0.540 -18.857 6.083  3.390  -1.540 2.174  C44 A1L65 8  
A1L65 C17 C9  C 0 1 Y N N N N N 1.781  -14.527 8.484  -1.527 -1.473 0.324  C17 A1L65 9  
A1L65 C42 C10 C 0 1 Y N N N N N -0.161 -19.270 7.392  3.573  -1.488 0.773  C42 A1L65 10 
A1L65 C4  C11 C 0 1 Y N N N N N 0.445  -18.596 8.454  2.683  -1.440 -0.322 C4  A1L65 11 
A1L65 C14 C12 C 0 1 Y N N N N N 0.919  -17.207 8.387  1.220  -1.436 -0.094 C14 A1L65 12 
A1L65 C15 C13 C 0 1 Y N N N N N 2.283  -16.919 8.273  0.536  -2.652 0.058  C15 A1L65 13 
A1L65 C10 C14 C 0 1 Y N N N N N -3.552 -16.348 7.716  2.196  2.958  0.643  C10 A1L65 14 
A1L65 C40 C15 C 0 1 Y N N N N N 0.645  -19.356 9.602  3.190  -1.400 -1.612 C40 A1L65 15 
A1L65 C18 C16 C 0 1 Y N N N N N 0.446  -14.832 8.650  -0.855 -0.237 0.168  C18 A1L65 16 
A1L65 C43 C17 C 0 1 Y N N N N N -0.525 -20.612 7.488  4.960  -1.490 0.540  C43 A1L65 17 
A1L65 C13 C18 C 0 1 Y N N N N N 0.050  -16.159 8.555  0.532  -0.229 -0.048 C13 A1L65 18 
A1L65 C39 C19 C 0 1 Y N N N N N 0.251  -20.680 9.660  4.562  -1.397 -1.827 C39 A1L65 19 
A1L65 C29 C20 C 0 1 Y N N N N N 2.155  -13.211 8.674  -2.927 -1.452 0.541  C29 A1L65 20 
A1L65 C27 C21 C 0 1 Y N N N N N -0.001 -12.655 9.106  -2.868 0.860  0.435  C27 A1L65 21 
A1L65 C1  C22 C 0 1 N N N N N N 4.509  -17.962 8.973  0.490  -5.247 -0.037 C1  A1L65 22 
A1L65 C2  C23 C 0 1 N N N N N N 4.659  -17.739 7.514  1.260  -4.856 1.226  C2  A1L65 23 
A1L65 C20 C24 C 0 1 N N N N N N -3.188 -11.756 8.892  -3.434 4.394  0.986  C20 A1L65 24 
A1L65 C24 C25 C 0 1 N N N N N N -2.463 -11.109 11.237 -2.875 3.526  -1.285 C24 A1L65 25 
A1L65 C36 C26 C 0 1 N N N N N N 5.284  -11.434 8.956  -5.107 -4.183 -0.305 C36 A1L65 26 
A1L65 C32 C27 C 0 1 N N N N N N 3.630  -10.466 7.555  -4.485 -2.219 -1.520 C32 A1L65 27 
A1L65 C31 C28 C 0 1 N N N N N N 4.583  -13.268 7.816  -4.995 -2.355 1.234  C31 A1L65 28 
A1L65 C21 C29 C 0 1 N N N N N N -4.613 -12.020 9.424  -2.691 5.682  0.623  C21 A1L65 29 
A1L65 C23 C30 C 0 1 N N N N N N -3.929 -11.120 11.617 -2.153 4.847  -1.560 C23 A1L65 30 
A1L65 C3  C31 C 0 1 N N N N N N 3.285  -17.990 8.090  1.301  -3.949 -0.007 C3  A1L65 31 
A1L65 C37 C32 C 0 1 N N S N N N 3.774  -11.314 8.776  -3.838 -3.311 -0.614 C37 A1L65 32 
A1L65 C35 C33 C 0 1 N N S N N N 5.422  -12.003 7.580  -5.972 -2.967 0.183  C35 A1L65 33 
A1L65 C25 C34 C 0 1 N N N N N N -2.141 -11.949 9.983  -2.816 3.223  0.216  C25 A1L65 34 
A1L65 C47 C35 C 0 1 N N N N N N 1.282  -18.816 10.865 2.247  -1.348 -2.786 C47 A1L65 35 
A1L65 C11 C36 C 0 1 N N N N N N -2.077 -16.068 7.464  1.571  1.634  1.000  C11 A1L65 36 
A1L65 N46 N1  N 0 1 Y N N N N N -1.075 -19.919 5.452  4.560  -1.571 2.746  N46 A1L65 37 
A1L65 N19 N2  N 0 1 Y N N N N N -0.488 -13.867 8.939  -1.567 0.899  0.231  N19 A1L65 38 
A1L65 N28 N3  N 0 1 Y N N N N N 1.269  -12.260 9.013  -3.539 -0.277 0.587  N28 A1L65 39 
A1L65 N45 N4  N 0 1 Y N N N N N -1.089 -20.975 6.271  5.564  -1.541 1.770  N45 A1L65 40 
A1L65 N33 N5  N 0 1 N N N N N N 4.820  -10.881 6.847  -5.864 -2.049 -0.994 N33 A1L65 41 
A1L65 N30 N6  N 0 1 N N N N N N 3.435  -12.706 8.518  -3.636 -2.624 0.700  N30 A1L65 42 
A1L65 O22 O1  O 0 1 N N N N N N -4.804 -11.034 10.474 -2.758 5.888  -0.789 O22 A1L65 43 
A1L65 O12 O2  O 0 1 N N N N N N -1.336 -16.444 8.699  1.197  0.946  -0.195 O12 A1L65 44 
A1L65 O26 O3  O 0 1 N N N N N N -0.859 -11.592 9.412  -3.551 2.029  0.492  O26 A1L65 45 
A1L65 F48 F1  F 0 1 N N N N N N 0.482  -21.408 10.755 5.040  -1.347 -3.090 F48 A1L65 46 
A1L65 H1  H1  H 0 1 N N N N N N -7.212 -17.167 8.334  3.794  6.339  -0.250 H1  A1L65 47 
A1L65 H2  H2  H 0 1 N N N N N N -5.499 -18.902 8.697  5.175  4.301  -0.191 H2  A1L65 48 
A1L65 H3  H3  H 0 1 N N N N N N -6.606 -14.908 7.575  1.391  6.213  0.270  H3  A1L65 49 
A1L65 H4  H4  H 0 1 N N N N N N -3.120 -18.354 8.250  4.151  2.136  0.381  H4  A1L65 50 
A1L65 H5  H5  H 0 1 N N N N N N -4.190 -14.359 7.209  0.368  4.048  0.848  H5  A1L65 51 
A1L65 H6  H6  H 0 1 N N N N N N 3.724  -15.389 8.176  -1.321 -3.618 0.383  H6  A1L65 52 
A1L65 H7  H7  H 0 1 N N N N N N -0.579 -22.415 8.659  6.506  -1.441 -0.948 H7  A1L65 53 
A1L65 H8  H8  H 0 1 N N N N N N -0.420 -17.867 5.669  2.439  -1.553 2.685  H8  A1L65 54 
A1L65 H9  H9  H 0 1 N N N N N N 4.879  -18.893 9.426  0.883  -6.072 -0.631 H9  A1L65 55 
A1L65 H10 H10 H 0 1 N N N N N N 4.661  -17.128 9.674  -0.596 -5.162 -0.011 H10 A1L65 56 
A1L65 H11 H11 H 0 1 N N N N N N 5.140  -18.505 6.889  0.680  -4.514 2.083  H11 A1L65 57 
A1L65 H12 H12 H 0 1 N N N N N N 4.921  -16.740 7.136  2.159  -5.424 1.464  H12 A1L65 58 
A1L65 H13 H13 H 0 1 N N N N N N -2.979 -12.454 8.068  -3.347 4.213  2.057  H13 A1L65 59 
A1L65 H14 H14 H 0 1 N N N N N N -3.131 -10.722 8.520  -4.486 4.493  0.717  H14 A1L65 60 
A1L65 H15 H15 H 0 1 N N N N N N -1.882 -11.509 12.081 -3.915 3.606  -1.600 H15 A1L65 61 
A1L65 H16 H16 H 0 1 N N N N N N -2.162 -10.069 11.045 -2.388 2.723  -1.838 H16 A1L65 62 
A1L65 H17 H17 H 0 1 N N N N N N 5.584  -12.126 9.757  -5.517 -4.650 -1.201 H17 A1L65 63 
A1L65 H18 H18 H 0 1 N N N N N N 5.795  -10.470 9.093  -4.928 -4.910 0.488  H18 A1L65 64 
A1L65 H19 H19 H 0 1 N N N N N N 3.646  -9.393  7.795  -3.930 -1.284 -1.440 H19 A1L65 65 
A1L65 H20 H20 H 0 1 N N N N N N 2.714  -10.703 6.995  -4.512 -2.554 -2.557 H20 A1L65 66 
A1L65 H21 H21 H 0 1 N N N N N N 4.287  -13.740 6.868  -5.161 -1.282 1.326  H21 A1L65 67 
A1L65 H22 H22 H 0 1 N N N N N N 5.120  -14.000 8.438  -5.124 -2.841 2.201  H22 A1L65 68 
A1L65 H23 H23 H 0 1 N N N N N N -5.357 -11.884 8.625  -3.154 6.526  1.136  H23 A1L65 69 
A1L65 H24 H24 H 0 1 N N N N N N -4.693 -13.039 9.830  -1.648 5.599  0.929  H24 A1L65 70 
A1L65 H25 H25 H 0 1 N N N N N N -4.127 -10.262 12.277 -1.103 4.753  -1.282 H25 A1L65 71 
A1L65 H26 H26 H 0 1 N N N N N N -4.145 -12.054 12.156 -2.228 5.089  -2.620 H26 A1L65 72 
A1L65 H27 H27 H 0 1 N N N N N N 2.877  -18.993 7.895  2.228  -3.921 -0.580 H27 A1L65 73 
A1L65 H28 H28 H 0 1 N N N N N N 3.274  -10.891 9.659  -2.977 -3.836 -1.031 H28 A1L65 74 
A1L65 H29 H29 H 0 1 N N N N N N 6.461  -12.222 7.294  -6.978 -3.195 0.536  H29 A1L65 75 
A1L65 H30 H30 H 0 1 N N N N N N -2.131 -13.010 10.273 -1.778 3.093  0.521  H30 A1L65 76 
A1L65 H31 H31 H 0 1 N N N N N N 0.503  -18.396 11.519 2.081  -0.309 -3.073 H31 A1L65 77 
A1L65 H32 H32 H 0 1 N N N N N N 1.802  -19.631 11.391 2.681  -1.892 -3.625 H32 A1L65 78 
A1L65 H33 H33 H 0 1 N N N N N N 2.004  -18.029 10.603 1.297  -1.804 -2.509 H33 A1L65 79 
A1L65 H34 H34 H 0 1 N N N N N N -1.720 -16.668 6.614  2.288  1.032  1.557  H34 A1L65 80 
A1L65 H35 H35 H 0 1 N N N N N N -1.929 -15.000 7.247  0.686  1.804  1.613  H35 A1L65 81 
A1L65 H37 H37 H 0 1 N N N N N N 4.579  -11.172 5.921  -6.032 -1.092 -0.723 H37 A1L65 82 
A1L65 H36 H36 H 0 1 N N N N N N -1.448 -21.881 6.044  6.519  -1.555 1.936  H36 A1L65 83 
# 
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 
A1L65 N46 C44 DOUB Y N 1  
A1L65 N46 N45 SING Y N 2  
A1L65 C44 C42 SING Y N 3  
A1L65 N45 C43 SING Y N 4  
A1L65 N33 C32 SING N N 5  
A1L65 N33 C35 SING N N 6  
A1L65 C42 C43 DOUB Y N 7  
A1L65 C42 C4  SING Y N 8  
A1L65 C11 C10 SING N N 9  
A1L65 C11 O12 SING N N 10 
A1L65 C43 C41 SING Y N 11 
A1L65 C2  C3  SING N N 12 
A1L65 C2  C1  SING N N 13 
A1L65 C9  C10 DOUB Y N 14 
A1L65 C9  C8  SING Y N 15 
A1L65 C32 C37 SING N N 16 
A1L65 C35 C31 SING N N 17 
A1L65 C35 C36 SING N N 18 
A1L65 C10 C5  SING Y N 19 
A1L65 C8  C7  DOUB Y N 20 
A1L65 C31 N30 SING N N 21 
A1L65 C3  C15 SING N N 22 
A1L65 C3  C1  SING N N 23 
A1L65 C5  C6  DOUB Y N 24 
A1L65 C7  C6  SING Y N 25 
A1L65 C15 C16 DOUB Y N 26 
A1L65 C15 C14 SING Y N 27 
A1L65 C16 C17 SING Y N 28 
A1L65 C14 C4  SING N N 29 
A1L65 C14 C13 DOUB Y N 30 
A1L65 C4  C40 DOUB Y N 31 
A1L65 C17 C18 DOUB Y N 32 
A1L65 C17 C29 SING Y N 33 
A1L65 N30 C29 SING N N 34 
A1L65 N30 C37 SING N N 35 
A1L65 C13 C18 SING Y N 36 
A1L65 C13 O12 SING N N 37 
A1L65 C41 C39 DOUB Y N 38 
A1L65 C18 N19 SING Y N 39 
A1L65 C29 N28 DOUB Y N 40 
A1L65 C37 C36 SING N N 41 
A1L65 C20 C21 SING N N 42 
A1L65 C20 C25 SING N N 43 
A1L65 N19 C27 DOUB Y N 44 
A1L65 N28 C27 SING Y N 45 
A1L65 C27 O26 SING N N 46 
A1L65 O26 C25 SING N N 47 
A1L65 C21 O22 SING N N 48 
A1L65 C40 C39 SING Y N 49 
A1L65 C40 C47 SING N N 50 
A1L65 C39 F48 SING N N 51 
A1L65 C25 C24 SING N N 52 
A1L65 O22 C23 SING N N 53 
A1L65 C24 C23 SING N N 54 
A1L65 C7  H1  SING N N 55 
A1L65 C6  H2  SING N N 56 
A1L65 C8  H3  SING N N 57 
A1L65 C5  H4  SING N N 58 
A1L65 C9  H5  SING N N 59 
A1L65 C16 H6  SING N N 60 
A1L65 C41 H7  SING N N 61 
A1L65 C44 H8  SING N N 62 
A1L65 C1  H9  SING N N 63 
A1L65 C1  H10 SING N N 64 
A1L65 C2  H11 SING N N 65 
A1L65 C2  H12 SING N N 66 
A1L65 C20 H13 SING N N 67 
A1L65 C20 H14 SING N N 68 
A1L65 C24 H15 SING N N 69 
A1L65 C24 H16 SING N N 70 
A1L65 C36 H17 SING N N 71 
A1L65 C36 H18 SING N N 72 
A1L65 C32 H19 SING N N 73 
A1L65 C32 H20 SING N N 74 
A1L65 C31 H21 SING N N 75 
A1L65 C31 H22 SING N N 76 
A1L65 C21 H23 SING N N 77 
A1L65 C21 H24 SING N N 78 
A1L65 C23 H25 SING N N 79 
A1L65 C23 H26 SING N N 80 
A1L65 C3  H27 SING N N 81 
A1L65 C37 H28 SING N N 82 
A1L65 C35 H29 SING N N 83 
A1L65 C25 H30 SING N N 84 
A1L65 C47 H31 SING N N 85 
A1L65 C47 H32 SING N N 86 
A1L65 C47 H33 SING N N 87 
A1L65 C11 H34 SING N N 88 
A1L65 C11 H35 SING N N 89 
A1L65 N33 H37 SING N N 90 
A1L65 N45 H36 SING N N 91 
# 
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 
A1L65 InChI            InChI                1.06  "InChI=1S/C36H37FN6O3/c1-20-29(37)15-30-28(17-39-42-30)31(20)32-26(22-7-8-22)14-27-33(34(32)45-19-21-5-3-2-4-6-21)40-36(46-25-9-11-44-12-10-25)41-35(27)43-18-23-13-24(43)16-38-23/h2-6,14-15,17,22-25,38H,7-13,16,18-19H2,1H3,(H,39,42)/t23-,24-/m0/s1" 
A1L65 InChIKey         InChI                1.06  UVXSJHUAILWCNQ-ZEQRLZLVSA-N                                                                                                                                                                                                                              
A1L65 SMILES_CANONICAL CACTVS               3.385 "Cc1c(F)cc2[nH]ncc2c1c3c(cc4c(nc(OC5CCOCC5)nc4c3OCc6ccccc6)N7C[C@@H]8C[C@H]7CN8)C9CC9"                                                                                                                                                                   
A1L65 SMILES           CACTVS               3.385 "Cc1c(F)cc2[nH]ncc2c1c3c(cc4c(nc(OC5CCOCC5)nc4c3OCc6ccccc6)N7C[CH]8C[CH]7CN8)C9CC9"                                                                                                                                                                      
A1L65 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc2c(c1c3c(cc4c(c3OCc5ccccc5)nc(nc4N6C[C@@H]7C[C@H]6CN7)OC8CCOCC8)C9CC9)cn[nH]2)F"                                                                                                                                                                 
A1L65 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cc2c(c1c3c(cc4c(c3OCc5ccccc5)nc(nc4N6CC7CC6CN7)OC8CCOCC8)C9CC9)cn[nH]2)F"                                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L65 
_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        "6-cyclopropyl-4-[(1~{S},4~{S})-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoranyl-5-methyl-1~{H}-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxy-quinazoline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L65 "Create component" 2024-12-25 PDBJ 
A1L65 "Initial release"  2025-09-03 RCSB 
# 
