data_A1BEA
# 
_chem_comp.id                                    A1BEA 
_chem_comp.name                                  "(2R)-2-{(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C60 H80 F3 N11 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-24 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        1140.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BEA 
_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        9E3S 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BEA C1  C1  C 0 1 N N S N N N 33.923 -21.728 35.676 2.736   -4.187 -1.452 C1  A1BEA 1   
A1BEA C10 C2  C 0 1 N N R N N N 32.003 -28.780 41.371 7.864   3.039  -0.603 C10 A1BEA 2   
A1BEA C11 C3  C 0 1 N N R N N N 31.206 -30.048 41.510 7.888   4.529  -0.949 C11 A1BEA 3   
A1BEA C12 C4  C 0 1 N N N N N N 31.814 -31.398 41.275 7.233   5.497  0.039  C12 A1BEA 4   
A1BEA C13 C5  C 0 1 N N N N N N 30.914 -32.595 41.147 7.154   6.971  -0.364 C13 A1BEA 5   
A1BEA C14 C6  C 0 1 N N N N N N 31.740 -32.413 42.382 8.136   6.526  0.723  C14 A1BEA 6   
A1BEA C15 C7  C 0 1 N N N N N N 31.060 -28.782 43.687 9.988   3.548  -1.649 C15 A1BEA 7   
A1BEA C16 C8  C 0 1 N N N N N N 31.913 -27.830 38.650 4.907   2.635  -0.381 C16 A1BEA 8   
A1BEA C17 C9  C 0 1 N N N N N N 32.258 -27.750 37.176 3.706   1.701  -0.124 C17 A1BEA 9   
A1BEA C18 C10 C 0 1 N N N N N N 37.554 -24.481 37.450 3.411   -3.413 2.941  C18 A1BEA 10  
A1BEA C19 C11 C 0 1 N N N N N N 37.987 -25.554 38.452 3.510   -4.914 2.664  C19 A1BEA 11  
A1BEA C2  C12 C 0 1 N N N N N N 35.549 -23.458 36.263 3.267   -2.867 0.526  C2  A1BEA 12  
A1BEA C20 C13 C 0 1 N N N N N N 38.107 -23.126 37.896 4.139   -3.086 4.247  C20 A1BEA 13  
A1BEA C21 C14 C 0 1 N N N N N N 32.390 -21.817 35.747 3.594   -3.658 -2.603 C21 A1BEA 14  
A1BEA C22 C15 C 0 1 Y N N N N N 31.819 -22.625 34.618 3.383   -2.168 -2.718 C22 A1BEA 15  
A1BEA C23 C16 C 0 1 Y N N N N N 30.517 -23.144 32.901 2.315   -0.234 -2.415 C23 A1BEA 16  
A1BEA C24 C17 C 0 1 Y N N N N N 31.213 -24.303 32.992 3.376   0.269  -3.073 C24 A1BEA 17  
A1BEA C25 C18 C 0 1 Y N N N N N 29.506 -22.801 31.885 1.192   0.595  -1.911 C25 A1BEA 18  
A1BEA C26 C19 C 0 1 Y N N N N N 29.291 -21.466 31.561 0.094   -0.021 -1.325 C26 A1BEA 19  
A1BEA C27 C20 C 0 1 Y N N N N N 28.395 -21.140 30.549 -0.961  0.763  -0.855 C27 A1BEA 20  
A1BEA C28 C21 C 0 1 Y N N N N N 27.685 -22.166 29.898 -0.897  2.165  -0.965 C28 A1BEA 21  
A1BEA C29 C22 C 0 1 Y N N N N N 27.886 -23.506 30.218 0.214   2.759  -1.557 C29 A1BEA 22  
A1BEA C3  C23 C 0 1 N N S N N N 36.020 -24.421 37.353 4.056   -2.638 1.790  C3  A1BEA 23  
A1BEA C30 C24 C 0 1 Y N N N N N 28.798 -23.798 31.210 1.238   1.987  -2.023 C30 A1BEA 24  
A1BEA C31 C25 C 0 1 N N N N N N 25.861 -22.312 28.179 -2.378  4.098  -0.301 C31 A1BEA 25  
A1BEA C32 C26 C 0 1 N N N N N N 24.595 -22.420 29.032 -3.134  4.543  -1.554 C32 A1BEA 26  
A1BEA C33 C27 C 0 1 Y N N N N N 27.026 -20.190 29.018 -2.851  1.644  0.030  C33 A1BEA 27  
A1BEA C34 C28 C 0 1 Y N N N N N 26.298 -19.214 28.192 -4.171  1.805  0.677  C34 A1BEA 28  
A1BEA C35 C29 C 0 1 Y N N N N N 26.384 -19.179 26.772 -4.262  2.190  2.015  C35 A1BEA 29  
A1BEA C36 C30 C 0 1 N N S N N N 27.239 -20.144 25.979 -3.004  2.441  2.805  C36 A1BEA 30  
A1BEA C37 C31 C 0 1 N N N N N N 28.113 -19.409 24.983 -3.139  1.811  4.193  C37 A1BEA 31  
A1BEA C38 C32 C 0 1 N N N N N N 27.094 -22.189 24.775 -1.436  4.221  3.150  C38 A1BEA 32  
A1BEA C39 C33 C 0 1 Y N N N N N 24.986 -17.329 26.686 -6.565  2.127  1.947  C39 A1BEA 33  
A1BEA C4  C34 C 0 1 N N N N N N 33.983 -25.830 37.537 4.594   -0.407 0.969  C4  A1BEA 34  
A1BEA C40 C35 C 0 1 Y N N N N N 24.852 -17.301 28.067 -6.562  1.746  0.610  C40 A1BEA 35  
A1BEA C41 C36 C 0 1 N N N N N N 23.162 -15.488 27.906 -8.916  1.765  0.818  C41 A1BEA 36  
A1BEA C42 C37 C 0 1 N N N N N N 22.204 -14.744 28.807 -10.212 1.598  0.020  C42 A1BEA 37  
A1BEA C43 C38 C 0 1 N N N N N N 21.977 -13.173 30.590 -11.524 0.023  -1.268 C43 A1BEA 38  
A1BEA C44 C39 C 0 1 N N N N N N 21.409 -11.941 29.971 -11.834 -1.404 -1.725 C44 A1BEA 39  
A1BEA C45 C40 C 0 1 N N N N N N 22.387 -11.828 31.091 -11.445 -0.339 -2.753 C45 A1BEA 40  
A1BEA C46 C41 C 0 1 N N N N N N 23.718 -14.822 30.651 -9.109  0.015  -1.441 C46 A1BEA 41  
A1BEA C47 C42 C 0 1 N N N N N N 24.702 -15.646 29.856 -7.813  0.182  -0.644 C47 A1BEA 42  
A1BEA C48 C43 C 0 1 Y N N N N N 25.524 -18.250 28.827 -5.347  1.581  -0.045 C48 A1BEA 43  
A1BEA C49 C44 C 0 1 Y N N N N N 27.975 -19.895 29.984 -2.243  0.458  -0.222 C49 A1BEA 44  
A1BEA C5  C45 C 0 1 N N S N N N 33.737 -27.318 37.244 4.034   1.000  1.199  C5  A1BEA 45  
A1BEA C50 C46 C 0 1 N N N N N N 28.454 -18.539 30.407 -2.791  -0.912 0.086  C50 A1BEA 46  
A1BEA C51 C47 C 0 1 N N N N N N 29.747 -18.018 29.746 -1.992  -1.544 1.226  C51 A1BEA 47  
A1BEA C52 C48 C 0 1 N N N N N N 30.022 -16.618 30.309 -2.288  -0.799 2.530  C52 A1BEA 48  
A1BEA C53 C49 C 0 1 N N N N N N 29.576 -17.929 28.227 -0.497  -1.449 0.914  C53 A1BEA 49  
A1BEA C54 C50 C 0 1 N N N N N N 30.950 -18.906 30.043 -2.388  -3.013 1.378  C54 A1BEA 50  
A1BEA C55 C51 C 0 1 N N N N N N 32.397 -19.390 31.845 -1.594  -5.173 0.751  C55 A1BEA 51  
A1BEA C56 C52 C 0 1 N N S N N N 32.724 -19.005 33.263 -0.688  -6.093 -0.028 C56 A1BEA 52  
A1BEA C57 C53 C 0 1 N N N N N N 33.051 -17.505 33.311 -0.569  -7.432 0.692  C57 A1BEA 53  
A1BEA C58 C54 C 0 1 N N N N N N 33.544 -17.105 34.691 0.692   -8.181 0.281  C58 A1BEA 54  
A1BEA C59 C55 C 0 1 N N N N N N 34.708 -17.985 35.087 1.206   -7.677 -1.069 C59 A1BEA 55  
A1BEA C6  C56 C 0 1 N N N N N N 34.456 -27.482 35.889 2.791   0.831  2.074  C6  A1BEA 56  
A1BEA C60 C57 C 0 1 N N N N N N 34.379 -20.306 35.980 2.451   -5.652 -1.647 C60 A1BEA 57  
A1BEA C7  C58 C 0 1 N N N N N N 35.592 -26.458 35.927 2.682   -0.694 2.307  C7  A1BEA 58  
A1BEA C8  C59 C 0 1 N N N N N N 34.268 -28.265 38.331 5.073   1.915  1.866  C8  A1BEA 59  
A1BEA C9  C60 C 0 1 N N N N N N 33.219 -28.865 40.501 7.198   2.631  0.686  C9  A1BEA 60  
A1BEA F1  F1  F 0 1 N N N N N N 23.628 -23.086 28.403 -4.314  3.802  -1.675 F1  A1BEA 61  
A1BEA F2  F2  F 0 1 N N N N N N 24.802 -23.068 30.182 -3.446  5.903  -1.452 F2  A1BEA 62  
A1BEA F3  F3  F 0 1 N N N N N N 24.101 -21.222 29.357 -2.334  4.332  -2.682 F3  A1BEA 63  
A1BEA N1  N1  N 0 1 N N N N N N 34.541 -22.656 36.614 3.450   -3.996 -0.187 N1  A1BEA 64  
A1BEA N10 N2  N 0 1 N N S N N N 34.325 -19.395 34.957 1.449   -6.234 -0.960 N10 A1BEA 65  
A1BEA N11 N3  N 0 1 N N N N N N 33.854 -19.824 33.700 0.641   -5.476 -0.151 N11 A1BEA 66  
A1BEA N2  N4  N 0 1 N N N N N N 35.401 -25.736 37.203 4.064   -1.204 2.109  N2  A1BEA 67  
A1BEA N3  N5  N 0 1 N N N N N N 33.138 -28.367 39.259 5.867   2.417  0.718  N3  A1BEA 68  
A1BEA N4  N6  N 0 1 N N N N N N 31.912 -29.466 42.679 9.101   3.826  -0.511 N4  A1BEA 69  
A1BEA N5  N7  N 0 1 Y N N N N N 30.863 -22.179 33.850 2.356   -1.549 -2.246 N5  A1BEA 70  
A1BEA N6  N8  N 0 1 Y N N N N N 26.873 -21.584 28.942 -2.051  2.674  -0.409 N6  A1BEA 71  
A1BEA N7  N9  N 0 1 Y N N N N N 25.725 -18.253 26.055 -5.436  2.335  2.595  N7  A1BEA 72  
A1BEA N8  N10 N 0 1 N N N N N N 24.154 -16.275 28.647 -7.766  1.533  -0.067 N8  A1BEA 73  
A1BEA N9  N11 N 0 1 N N N N N N 22.922 -13.930 29.797 -10.259 0.248  -0.557 N9  A1BEA 74  
A1BEA O1  O1  O 0 1 N N N N N N 34.259 -29.372 40.923 7.859   2.495  1.693  O1  A1BEA 75  
A1BEA O2  O2  O 0 1 N N N N N N 36.060 -23.451 35.142 2.468   -2.035 0.152  O2  A1BEA 76  
A1BEA O3  O3  O 0 1 N N N N N N 26.397 -21.038 25.259 -2.799  3.849  2.940  O3  A1BEA 77  
A1BEA O4  O4  O 0 1 N N N N N N 31.245 -18.833 31.465 -1.489  -3.844 0.597  O4  A1BEA 78  
A1BEA O5  O5  O 0 1 N N N N N N 33.102 -20.065 31.134 -2.412  -5.631 1.513  O5  A1BEA 79  
A1BEA O6  O6  O 0 1 N N N N N N 34.775 -19.977 37.090 3.119   -6.305 -2.420 O6  A1BEA 80  
A1BEA S1  S1  S 0 1 Y N N N N N 32.361 -24.231 34.254 4.447   -1.072 -3.477 S1  A1BEA 81  
A1BEA H1  H1  H 0 1 N N N N N N 34.236 -21.982 34.653 1.795   -3.638 -1.421 H1  A1BEA 82  
A1BEA H12 H2  H 0 1 N N N N N N 31.411 -27.859 41.270 7.776   2.330  -1.427 H12 A1BEA 83  
A1BEA H13 H3  H 0 1 N N N N N N 30.109 -29.968 41.476 7.812   4.806  -2.000 H13 A1BEA 84  
A1BEA H14 H4  H 0 1 N N N N N N 32.729 -31.416 40.665 6.405   5.089  0.619  H14 A1BEA 85  
A1BEA H16 H5  H 0 1 N N N N N N 29.822 -32.469 41.193 7.569   7.251  -1.332 H16 A1BEA 86  
A1BEA H15 H6  H 0 1 N N N N N N 31.161 -33.395 40.433 6.275   7.533  -0.048 H15 A1BEA 87  
A1BEA H18 H7  H 0 1 N N N N N N 31.255 -32.153 43.334 7.902   6.795  1.753  H18 A1BEA 88  
A1BEA H17 H8  H 0 1 N N N N N N 32.594 -33.079 42.575 9.196   6.514  0.469  H17 A1BEA 89  
A1BEA H21 H9  H 0 1 N N N N N N 31.692 -28.395 44.500 9.389   3.382  -2.544 H21 A1BEA 90  
A1BEA H19 H10 H 0 1 N N N N N N 30.525 -27.948 43.209 10.651  4.398  -1.809 H19 A1BEA 91  
A1BEA H20 H11 H 0 1 N N N N N N 30.332 -29.497 44.098 10.581  2.658  -1.438 H20 A1BEA 92  
A1BEA H22 H12 H 0 1 N N N N N N 31.061 -28.505 38.819 5.372   2.388  -1.335 H22 A1BEA 93  
A1BEA H23 H13 H 0 1 N N N N N N 31.677 -26.834 39.053 4.575   3.673  -0.388 H23 A1BEA 94  
A1BEA H24 H14 H 0 1 N N N N N N 32.144 -28.726 36.681 2.787   2.280  -0.030 H24 A1BEA 95  
A1BEA H25 H15 H 0 1 N N N N N N 31.642 -27.001 36.657 3.613   0.972  -0.930 H25 A1BEA 96  
A1BEA H26 H16 H 0 1 N N N N N N 37.965 -24.728 36.460 2.362   -3.128 3.028  H26 A1BEA 97  
A1BEA H28 H17 H 0 1 N N N N N N 39.085 -25.582 38.508 3.162   -5.468 3.536  H28 A1BEA 98  
A1BEA H29 H18 H 0 1 N N N N N N 37.575 -25.317 39.444 2.892   -5.166 1.802  H29 A1BEA 99  
A1BEA H27 H19 H 0 1 N N N N N N 37.611 -26.535 38.124 4.548   -5.178 2.457  H27 A1BEA 100 
A1BEA H31 H20 H 0 1 N N N N N N 39.204 -23.181 37.962 5.187   -3.371 4.160  H31 A1BEA 101 
A1BEA H30 H21 H 0 1 N N N N N N 37.822 -22.355 37.165 4.068   -2.016 4.444  H30 A1BEA 102 
A1BEA H32 H22 H 0 1 N N N N N N 37.693 -22.868 38.882 3.679   -3.638 5.067  H32 A1BEA 103 
A1BEA H33 H23 H 0 1 N N N N N N 32.106 -22.288 36.700 4.645   -3.864 -2.401 H33 A1BEA 104 
A1BEA H34 H24 H 0 1 N N N N N N 31.973 -20.800 35.702 3.296   -4.142 -3.533 H34 A1BEA 105 
A1BEA H35 H25 H 0 1 N N N N N N 31.062 -25.159 32.351 3.541   1.309  -3.312 H35 A1BEA 106 
A1BEA H36 H26 H 0 1 N N N N N N 29.817 -20.687 32.092 0.057   -1.097 -1.234 H36 A1BEA 107 
A1BEA H37 H27 H 0 1 N N N N N N 27.346 -24.290 29.707 0.265   3.834  -1.648 H37 A1BEA 108 
A1BEA H3  H28 H 0 1 N N N N N N 35.667 -24.004 38.308 5.079   -2.984 1.648  H3  A1BEA 109 
A1BEA H38 H29 H 0 1 N N N N N N 28.970 -24.831 31.474 2.095   2.457  -2.484 H38 A1BEA 110 
A1BEA H40 H30 H 0 1 N N N N N N 25.636 -21.770 27.249 -1.458  4.675  -0.207 H40 A1BEA 111 
A1BEA H39 H31 H 0 1 N N N N N N 26.232 -23.319 27.936 -3.001  4.262  0.577  H39 A1BEA 112 
A1BEA H41 H32 H 0 1 N N N N N N 27.883 -20.704 26.673 -2.154  1.998  2.286  H41 A1BEA 113 
A1BEA H42 H33 H 0 1 N N N N N N 28.721 -20.134 24.423 -3.376  0.752  4.090  H42 A1BEA 114 
A1BEA H44 H34 H 0 1 N N N N N N 27.478 -18.846 24.283 -2.199  1.921  4.735  H44 A1BEA 115 
A1BEA H43 H35 H 0 1 N N N N N N 28.774 -18.713 25.520 -3.936  2.310  4.743  H43 A1BEA 116 
A1BEA H45 H36 H 0 1 N N N N N N 26.394 -22.839 24.230 -1.043  3.687  4.015  H45 A1BEA 117 
A1BEA H47 H37 H 0 1 N N N N N N 27.902 -21.871 24.099 -0.849  3.964  2.268  H47 A1BEA 118 
A1BEA H46 H38 H 0 1 N N N N N N 27.522 -22.742 25.624 -1.375  5.295  3.327  H46 A1BEA 119 
A1BEA H48 H39 H 0 1 N N N N N N 24.477 -16.580 26.098 -7.505  2.258  2.461  H48 A1BEA 120 
A1BEA H4  H40 H 0 1 N N N N N N 33.795 -25.586 38.593 4.235   -0.810 0.022  H4  A1BEA 121 
A1BEA H5  H41 H 0 1 N N N N N N 33.369 -25.181 36.896 5.684   -0.391 0.987  H5  A1BEA 122 
A1BEA H49 H42 H 0 1 N N N N N N 23.693 -14.757 27.279 -8.866  2.775  1.223  H49 A1BEA 123 
A1BEA H50 H43 H 0 1 N N N N N N 22.583 -16.169 27.265 -8.898  1.044  1.636  H50 A1BEA 124 
A1BEA H52 H44 H 0 1 N N N N N N 21.573 -14.085 28.192 -11.067 1.741  0.681  H52 A1BEA 125 
A1BEA H51 H45 H 0 1 N N N N N N 21.570 -15.472 29.334 -10.243 2.337  -0.781 H51 A1BEA 126 
A1BEA H53 H46 H 0 1 N N N N N N 21.299 -13.746 31.240 -12.362 0.641  -0.945 H53 A1BEA 127 
A1BEA H55 H47 H 0 1 N N N N N N 21.704 -11.651 28.952 -11.099 -2.176 -1.498 H55 A1BEA 128 
A1BEA H54 H48 H 0 1 N N N N N N 20.353 -11.680 30.135 -12.875 -1.725 -1.702 H54 A1BEA 129 
A1BEA H57 H49 H 0 1 N N N N N N 23.404 -11.456 30.898 -12.231 0.041  -3.406 H57 A1BEA 130 
A1BEA H56 H50 H 0 1 N N N N N N 22.052 -11.484 32.081 -10.455 -0.410 -3.201 H56 A1BEA 131 
A1BEA H58 H51 H 0 1 N N N N N N 24.273 -14.213 31.379 -9.128  0.736  -2.259 H58 A1BEA 132 
A1BEA H59 H52 H 0 1 N N N N N N 23.037 -15.501 31.185 -9.159  -0.995 -1.847 H59 A1BEA 133 
A1BEA H61 H53 H 0 1 N N N N N N 25.530 -14.989 29.553 -7.782  -0.557 0.157  H61 A1BEA 134 
A1BEA H60 H54 H 0 1 N N N N N N 25.087 -16.442 30.510 -6.958  0.038  -1.305 H60 A1BEA 135 
A1BEA H62 H55 H 0 1 N N N N N N 25.446 -18.239 29.904 -5.313  1.286  -1.084 H62 A1BEA 136 
A1BEA H64 H56 H 0 1 N N N N N N 27.653 -17.819 30.183 -3.837  -0.826 0.381  H64 A1BEA 137 
A1BEA H63 H57 H 0 1 N N N N N N 28.626 -18.571 31.493 -2.716  -1.540 -0.801 H63 A1BEA 138 
A1BEA H65 H58 H 0 1 N N N N N N 30.940 -16.215 29.858 -3.365  -0.769 2.694  H65 A1BEA 139 
A1BEA H66 H59 H 0 1 N N N N N N 29.176 -15.955 30.073 -1.807  -1.316 3.361  H66 A1BEA 140 
A1BEA H67 H60 H 0 1 N N N N N N 30.146 -16.680 31.400 -1.902  0.218  2.463  H67 A1BEA 141 
A1BEA H68 H61 H 0 1 N N N N N N 30.507 -17.556 27.774 -0.218  -0.403 0.784  H68 A1BEA 142 
A1BEA H69 H62 H 0 1 N N N N N N 29.347 -18.927 27.825 0.074   -1.878 1.737  H69 A1BEA 143 
A1BEA H70 H63 H 0 1 N N N N N N 28.752 -17.240 27.991 -0.282  -1.998 -0.003 H70 A1BEA 144 
A1BEA H71 H64 H 0 1 N N N N N N 30.720 -19.945 29.766 -2.325  -3.299 2.428  H71 A1BEA 145 
A1BEA H72 H65 H 0 1 N N N N N N 31.819 -18.556 29.466 -3.409  -3.152 1.025  H72 A1BEA 146 
A1BEA H73 H66 H 0 1 N N N N N N 31.851 -19.200 33.903 -1.105  -6.252 -1.025 H73 A1BEA 147 
A1BEA H74 H67 H 0 1 N N N N N N 33.833 -17.282 32.570 -0.544  -7.256 1.768  H74 A1BEA 148 
A1BEA H75 H68 H 0 1 N N N N N N 32.144 -16.930 33.071 -1.440  -8.043 0.453  H75 A1BEA 149 
A1BEA H77 H69 H 0 1 N N N N N N 33.869 -16.054 34.674 1.462   -8.030 1.038  H77 A1BEA 150 
A1BEA H76 H70 H 0 1 N N N N N N 32.729 -17.225 35.420 0.469   -9.245 0.206  H76 A1BEA 151 
A1BEA H79 H71 H 0 1 N N N N N N 35.565 -17.776 34.430 2.135   -8.188 -1.322 H79 A1BEA 152 
A1BEA H78 H72 H 0 1 N N N N N N 34.987 -17.776 36.130 0.460   -7.867 -1.840 H78 A1BEA 153 
A1BEA H6  H73 H 0 1 N N N N N N 34.856 -28.501 35.783 2.920   1.352  3.023  H6  A1BEA 154 
A1BEA H7  H74 H 0 1 N N N N N N 33.769 -27.269 35.057 1.907   1.201  1.554  H7  A1BEA 155 
A1BEA H8  H75 H 0 1 N N N N N N 36.570 -26.962 35.908 2.342   -0.900 3.322  H8  A1BEA 156 
A1BEA H9  H76 H 0 1 N N N N N N 35.520 -25.766 35.075 2.002   -1.141 1.581  H9  A1BEA 157 
A1BEA H11 H77 H 0 1 N N N N N N 34.523 -29.248 37.909 4.583   2.739  2.385  H11 A1BEA 158 
A1BEA H10 H78 H 0 1 N N N N N N 35.152 -27.839 38.829 5.703   1.348  2.551  H10 A1BEA 159 
A1BEA H2  H79 H 0 1 N N N N N N 34.198 -22.693 37.553 4.055   -4.681 0.137  H2  A1BEA 160 
A1BEA H80 H80 H 0 1 N N N N N N 34.592 -19.749 33.030 1.062   -5.340 0.756  H80 A1BEA 161 
# 
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 
A1BEA C1  N1  SING N N 1   
A1BEA N1  C2  SING N N 2   
A1BEA C2  C3  SING N N 3   
A1BEA C3  N2  SING N N 4   
A1BEA N2  C4  SING N N 5   
A1BEA C4  C5  SING N N 6   
A1BEA C5  C6  SING N N 7   
A1BEA C6  C7  SING N N 8   
A1BEA C5  C8  SING N N 9   
A1BEA C8  N3  SING N N 10  
A1BEA N3  C9  SING N N 11  
A1BEA C9  O1  DOUB N N 12  
A1BEA C9  C10 SING N N 13  
A1BEA C10 C11 SING N N 14  
A1BEA C11 C12 SING N N 15  
A1BEA C12 C13 SING N N 16  
A1BEA C13 C14 SING N N 17  
A1BEA C11 N4  SING N N 18  
A1BEA N4  C15 SING N N 19  
A1BEA N3  C16 SING N N 20  
A1BEA C16 C17 SING N N 21  
A1BEA C3  C18 SING N N 22  
A1BEA C18 C19 SING N N 23  
A1BEA C18 C20 SING N N 24  
A1BEA C2  O2  DOUB N N 25  
A1BEA C1  C21 SING N N 26  
A1BEA C21 C22 SING N N 27  
A1BEA C22 N5  DOUB Y N 28  
A1BEA N5  C23 SING Y N 29  
A1BEA C23 C24 DOUB Y N 30  
A1BEA C24 S1  SING Y N 31  
A1BEA C23 C25 SING N N 32  
A1BEA C25 C26 DOUB Y N 33  
A1BEA C26 C27 SING Y N 34  
A1BEA C27 C28 DOUB Y N 35  
A1BEA C28 C29 SING Y N 36  
A1BEA C29 C30 DOUB Y N 37  
A1BEA C28 N6  SING Y N 38  
A1BEA N6  C31 SING N N 39  
A1BEA C31 C32 SING N N 40  
A1BEA C32 F1  SING N N 41  
A1BEA C32 F2  SING N N 42  
A1BEA C32 F3  SING N N 43  
A1BEA N6  C33 SING Y N 44  
A1BEA C33 C34 SING N N 45  
A1BEA C34 C35 DOUB Y N 46  
A1BEA C35 C36 SING N N 47  
A1BEA C36 C37 SING N N 48  
A1BEA C36 O3  SING N N 49  
A1BEA O3  C38 SING N N 50  
A1BEA C35 N7  SING Y N 51  
A1BEA N7  C39 DOUB Y N 52  
A1BEA C39 C40 SING Y N 53  
A1BEA C40 N8  SING N N 54  
A1BEA N8  C41 SING N N 55  
A1BEA C41 C42 SING N N 56  
A1BEA C42 N9  SING N N 57  
A1BEA N9  C43 SING N N 58  
A1BEA C43 C44 SING N N 59  
A1BEA C44 C45 SING N N 60  
A1BEA N9  C46 SING N N 61  
A1BEA C46 C47 SING N N 62  
A1BEA C40 C48 DOUB Y N 63  
A1BEA C33 C49 DOUB Y N 64  
A1BEA C49 C50 SING N N 65  
A1BEA C50 C51 SING N N 66  
A1BEA C51 C52 SING N N 67  
A1BEA C51 C53 SING N N 68  
A1BEA C51 C54 SING N N 69  
A1BEA C54 O4  SING N N 70  
A1BEA O4  C55 SING N N 71  
A1BEA C55 O5  DOUB N N 72  
A1BEA C55 C56 SING N N 73  
A1BEA C56 C57 SING N N 74  
A1BEA C57 C58 SING N N 75  
A1BEA C58 C59 SING N N 76  
A1BEA C59 N10 SING N N 77  
A1BEA N10 C60 SING N N 78  
A1BEA C60 O6  DOUB N N 79  
A1BEA N10 N11 SING N N 80  
A1BEA C1  C60 SING N N 81  
A1BEA N2  C7  SING N N 82  
A1BEA C10 N4  SING N N 83  
A1BEA C22 S1  SING Y N 84  
A1BEA C25 C30 SING Y N 85  
A1BEA C34 C48 SING Y N 86  
A1BEA C56 N11 SING N N 87  
A1BEA C5  C17 SING N N 88  
A1BEA C27 C49 SING Y N 89  
A1BEA C12 C14 SING N N 90  
A1BEA N8  C47 SING N N 91  
A1BEA C43 C45 SING N N 92  
A1BEA C1  H1  SING N N 93  
A1BEA C10 H12 SING N N 94  
A1BEA C11 H13 SING N N 95  
A1BEA C12 H14 SING N N 96  
A1BEA C13 H16 SING N N 97  
A1BEA C13 H15 SING N N 98  
A1BEA C14 H18 SING N N 99  
A1BEA C14 H17 SING N N 100 
A1BEA C15 H21 SING N N 101 
A1BEA C15 H19 SING N N 102 
A1BEA C15 H20 SING N N 103 
A1BEA C16 H22 SING N N 104 
A1BEA C16 H23 SING N N 105 
A1BEA C17 H24 SING N N 106 
A1BEA C17 H25 SING N N 107 
A1BEA C18 H26 SING N N 108 
A1BEA C19 H28 SING N N 109 
A1BEA C19 H29 SING N N 110 
A1BEA C19 H27 SING N N 111 
A1BEA C20 H31 SING N N 112 
A1BEA C20 H30 SING N N 113 
A1BEA C20 H32 SING N N 114 
A1BEA C21 H33 SING N N 115 
A1BEA C21 H34 SING N N 116 
A1BEA C24 H35 SING N N 117 
A1BEA C26 H36 SING N N 118 
A1BEA C29 H37 SING N N 119 
A1BEA C3  H3  SING N N 120 
A1BEA C30 H38 SING N N 121 
A1BEA C31 H40 SING N N 122 
A1BEA C31 H39 SING N N 123 
A1BEA C36 H41 SING N N 124 
A1BEA C37 H42 SING N N 125 
A1BEA C37 H44 SING N N 126 
A1BEA C37 H43 SING N N 127 
A1BEA C38 H45 SING N N 128 
A1BEA C38 H47 SING N N 129 
A1BEA C38 H46 SING N N 130 
A1BEA C39 H48 SING N N 131 
A1BEA C4  H4  SING N N 132 
A1BEA C4  H5  SING N N 133 
A1BEA C41 H49 SING N N 134 
A1BEA C41 H50 SING N N 135 
A1BEA C42 H52 SING N N 136 
A1BEA C42 H51 SING N N 137 
A1BEA C43 H53 SING N N 138 
A1BEA C44 H55 SING N N 139 
A1BEA C44 H54 SING N N 140 
A1BEA C45 H57 SING N N 141 
A1BEA C45 H56 SING N N 142 
A1BEA C46 H58 SING N N 143 
A1BEA C46 H59 SING N N 144 
A1BEA C47 H61 SING N N 145 
A1BEA C47 H60 SING N N 146 
A1BEA C48 H62 SING N N 147 
A1BEA C50 H64 SING N N 148 
A1BEA C50 H63 SING N N 149 
A1BEA C52 H65 SING N N 150 
A1BEA C52 H66 SING N N 151 
A1BEA C52 H67 SING N N 152 
A1BEA C53 H68 SING N N 153 
A1BEA C53 H69 SING N N 154 
A1BEA C53 H70 SING N N 155 
A1BEA C54 H71 SING N N 156 
A1BEA C54 H72 SING N N 157 
A1BEA C56 H73 SING N N 158 
A1BEA C57 H74 SING N N 159 
A1BEA C57 H75 SING N N 160 
A1BEA C58 H77 SING N N 161 
A1BEA C58 H76 SING N N 162 
A1BEA C59 H79 SING N N 163 
A1BEA C59 H78 SING N N 164 
A1BEA C6  H6  SING N N 165 
A1BEA C6  H7  SING N N 166 
A1BEA C7  H8  SING N N 167 
A1BEA C7  H9  SING N N 168 
A1BEA C8  H11 SING N N 169 
A1BEA C8  H10 SING N N 170 
A1BEA N1  H2  SING N N 171 
A1BEA N11 H80 SING N N 172 
# 
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 
A1BEA SMILES           ACDLabs              14.52   "CN1C(C2CC2)C1C(=O)N1CCC2(CCN(C2)C(C(C)C)C(=O)NC2Cc3nc(cs3)c3ccc4n(CC(F)(F)F)c(c5cc(cnc5C(C)OC)N5CCN(CC5)C5CC5)c(CC(C)(C)COC(=O)C5CCCN(N5)C2=O)c4c3)C1"                                                                                                                                                                                                                                                                                       
A1BEA InChI            InChI                1.06    "InChI=1S/C60H80F3N11O6S/c1-35(2)50(71-19-16-59(31-71)17-20-72(32-59)56(77)53-51(68(53)6)37-10-11-37)54(75)66-45-27-48-65-46(30-81-48)38-12-15-47-41(25-38)43(28-58(4,5)34-80-57(78)44-9-8-18-74(67-44)55(45)76)52(73(47)33-60(61,62)63)42-26-40(29-64-49(42)36(3)79-7)70-23-21-69(22-24-70)39-13-14-39/h12,15,25-26,29-30,35-37,39,44-45,50-51,53,67H,8-11,13-14,16-24,27-28,31-34H2,1-7H3,(H,66,75)/t36-,44?,45?,50?,51?,53?,59+,68+/m1/s1" 
A1BEA InChIKey         InChI                1.06    ILULIGPRCUMTCR-NWDRJNHGSA-N                                                                                                                                                                                                                                                                                                                                                                                                                   
A1BEA SMILES_CANONICAL CACTVS               3.385   "CO[C@@H](C)c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C)(C)COC(=O)[C@@H]5CCC[N@](N5)C(=O)[C@H](Cc6scc4n6)NC(=O)[C@H](C(C)C)N7CC[C@]8(CCN(C8)C(=O)[C@H]9[C@@H](C%10CC%10)N9C)C7)N%11CCN(CC%11)C%12CC%12"                                                                                                                                                                                                                                            
A1BEA SMILES           CACTVS               3.385   "CO[CH](C)c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C)(C)COC(=O)[CH]5CCC[N](N5)C(=O)[CH](Cc6scc4n6)NC(=O)[CH](C(C)C)N7CC[C]8(CCN(C8)C(=O)[CH]9[CH](C%10CC%10)N9C)C7)N%11CCN(CC%11)C%12CC%12"                                                                                                                                                                                                                                                       
A1BEA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](c1c(cc(cn1)N2CCN(CC2)C3CC3)c4c5c6cc(ccc6n4CC(F)(F)F)-c7csc(n7)C[C@@H](C(=O)N8CCC[C@H](N8)C(=O)OCC(C5)(C)C)NC(=O)[C@H](C(C)C)N9CC[C@@]1(C9)CCN(C1)C(=O)[C@H]1[C@H](N1C)C1CC1)OC"                                                                                                                                                                                                                                                      
A1BEA SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)C(C(=O)NC1Cc2nc(cs2)-c3ccc4c(c3)c(c(n4CC(F)(F)F)c5cc(cnc5C(C)OC)N6CCN(CC6)C7CC7)CC(COC(=O)C8CCCN(C1=O)N8)(C)C)N9CCC1(C9)CCN(C1)C(=O)C1C(N1C)C1CC1"                                                                                                                                                                                                                                                                                      
# 
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 
A1BEA "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-{(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name)"                      
A1BEA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-[(5~{S})-2-[(2~{R},3~{R})-3-cyclopropyl-1-methyl-aziridin-2-yl]carbonyl-2,7-diazaspiro[4.4]nonan-7-yl]-~{N}-[(7~{S},13~{S})-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-17,17-dimethyl-8,14-bis(oxidanylidene)-21-[2,2,2-tris(fluoranyl)ethyl]-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.1^{2,5}.1^{9,13}.0^{22,26}]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BEA "Create component" 2024-10-24 RCSB 
A1BEA "Initial release"  2025-07-23 RCSB 
# 
