data_A1BNT
# 
_chem_comp.id                                    A1BNT 
_chem_comp.name                                  "N-({4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C39 H49 N9 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-08 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        755.929 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BNT 
_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        9MR9 
_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 
A1BNT N1  N1  N 0 1 N N N N N N 18.243 33.536 79.920 5.624   -0.411 -0.576 N1  A1BNT 1   
A1BNT N3  N2  N 0 1 N N N N N N 19.714 39.231 77.908 -1.015  -1.329 -0.549 N3  A1BNT 2   
A1BNT C4  C1  C 0 1 N N S N N N 18.348 34.798 77.919 3.428   0.627  -1.045 C4  A1BNT 3   
A1BNT C5  C2  C 0 1 N N N N N N 18.096 33.730 76.851 3.921   2.079  -0.863 C5  A1BNT 4   
A1BNT C6  C3  C 0 1 N N R N N N 18.440 34.426 75.505 3.003   2.618  0.266  C6  A1BNT 5   
A1BNT C7  C4  C 0 1 N N N N N N 19.436 35.545 75.920 1.666   1.906  -0.053 C7  A1BNT 6   
A1BNT C8  C5  C 0 1 N N N N N N 19.531 36.918 78.027 1.279   -0.541 -0.485 C8  A1BNT 7   
A1BNT C10 C6  C 0 1 N N N N N N 19.350 40.253 77.121 -2.337  -1.076 -0.479 C10 A1BNT 8   
A1BNT C13 C7  C 0 1 N N N N N N 19.119 41.281 81.448 -6.464  -1.074 0.633  C13 A1BNT 9   
A1BNT C15 C8  C 0 1 N N N N N N 19.505 43.094 79.322 -5.634  -2.121 -1.900 C15 A1BNT 10  
A1BNT C17 C9  C 0 1 Y N N N N N 20.345 42.367 83.860 -9.045  0.064  -0.189 C17 A1BNT 11  
A1BNT C20 C10 C 0 1 Y N N N N N 21.324 42.161 86.177 -10.768 1.865  -0.081 C20 A1BNT 12  
A1BNT C21 C11 C 0 1 Y N N N N N 21.718 40.837 85.964 -9.829  2.825  -0.451 C21 A1BNT 13  
A1BNT C22 C12 C 0 1 Y N N N N N 22.342 40.124 86.966 -10.207 4.147  -0.573 C22 A1BNT 14  
A1BNT C24 C13 C 0 1 Y N N N N N 22.176 42.007 88.442 -12.456 3.579  0.039  C24 A1BNT 15  
A1BNT C26 C14 C 0 1 N N N N N N 21.793 38.024 77.813 0.059   -1.005 1.624  C26 A1BNT 16  
A1BNT C28 C15 C 0 1 N N N N N N 22.506 38.901 76.786 -1.311  -0.963 2.304  C28 A1BNT 17  
A1BNT C1  C16 C 0 1 N N N N N N 17.879 33.276 82.240 6.397   -2.727 -0.434 C1  A1BNT 18  
A1BNT C2  C17 C 0 1 N N S N N N 18.742 32.833 81.071 6.485   -1.327 0.176  C2  A1BNT 19  
A1BNT C3  C18 C 0 1 N N N N N N 19.037 34.133 79.053 4.315   -0.315 -0.271 C3  A1BNT 20  
A1BNT O1  O1  O 0 1 N N N N N N 20.231 34.141 79.142 3.850   -0.986 0.626  O1  A1BNT 21  
A1BNT O2  O2  O 0 1 N N N N N N 17.279 34.982 74.886 2.862   4.037  0.178  O2  A1BNT 22  
A1BNT N2  N3  N 0 1 N N N N N N 19.160 35.853 77.332 2.055   0.561  -0.525 N2  A1BNT 23  
A1BNT O3  O3  O 0 1 N N N N N N 19.180 36.978 79.189 1.666   -1.573 -0.990 O3  A1BNT 24  
A1BNT C9  C19 C 0 1 N N S N N N 20.328 38.019 77.401 -0.068  -0.489 0.189  C9  A1BNT 25  
A1BNT O4  O4  O 0 1 N N N N N N 19.518 40.219 75.920 -2.743  -0.153 0.196  O4  A1BNT 26  
A1BNT C11 C20 C 0 1 N N N N N N 18.711 41.462 77.747 -3.311  -1.939 -1.238 C11 A1BNT 27  
A1BNT N4  N4  N 0 1 N N N N N N 19.276 41.678 79.079 -4.680  -1.461 -0.998 N4  A1BNT 28  
A1BNT C12 C21 C 0 1 N N N N N N 18.397 41.164 80.118 -5.066  -1.655 0.407  C12 A1BNT 29  
A1BNT N5  N5  N 0 1 N N N N N N 19.306 42.706 81.662 -7.418  -1.733 -0.269 N5  A1BNT 30  
A1BNT C14 C22 C 0 1 N N N N N N 20.219 43.223 80.668 -7.031  -1.539 -1.673 C14 A1BNT 31  
A1BNT C16 C23 C 0 1 Y N N N N N 19.613 43.124 82.950 -8.718  -1.279 -0.040 C16 A1BNT 32  
A1BNT C18 C24 C 0 1 Y N N N N N 20.597 42.921 85.127 -10.367 0.445  0.057  C18 A1BNT 33  
A1BNT N6  N6  N 0 1 Y N N N N N 20.093 44.124 85.412 -11.261 -0.467 0.415  N6  A1BNT 34  
A1BNT N7  N7  N 0 1 Y N N N N N 19.419 44.826 84.573 -10.961 -1.708 0.547  N7  A1BNT 35  
A1BNT C19 C25 C 0 1 Y N N N N N 19.161 44.379 83.356 -9.736  -2.163 0.347  C19 A1BNT 36  
A1BNT N8  N8  N 0 1 N N N N N N 18.436 45.131 82.446 -9.460  -3.519 0.509  N8  A1BNT 37  
A1BNT C23 C26 C 0 1 Y N N N N N 22.569 40.703 88.204 -11.516 4.523  -0.329 C23 A1BNT 38  
A1BNT C25 C27 C 0 1 Y N N N N N 21.546 42.732 87.444 -12.091 2.249  0.165  C25 A1BNT 39  
A1BNT O5  O5  O 0 1 N N N N N N 21.178 44.003 87.722 -13.014 1.320  0.526  O5  A1BNT 40  
A1BNT C27 C28 C 0 1 N N N N N N 22.377 36.605 77.807 1.040   -0.122 2.398  C27 A1BNT 41  
A1BNT C29 C29 C 0 1 N N N N N N 22.026 38.650 79.194 0.576   -2.445 1.604  C29 A1BNT 42  
A1BNT C30 C30 C 0 1 Y N N N N N 18.535 31.356 80.896 7.911   -0.841 0.113  C30 A1BNT 43  
A1BNT C31 C31 C 0 1 Y N N N N N 17.706 30.876 79.915 8.408   -0.317 -1.066 C31 A1BNT 44  
A1BNT C32 C32 C 0 1 Y N N N N N 17.531 29.521 79.788 9.712   0.130  -1.130 C32 A1BNT 45  
A1BNT C33 C33 C 0 1 Y N N N N N 18.169 28.621 80.633 10.529  0.051  -0.002 C33 A1BNT 46  
A1BNT C34 C34 C 0 1 Y N N N N N 18.997 29.088 81.630 10.021  -0.479 1.185  C34 A1BNT 47  
A1BNT C35 C35 C 0 1 Y N N N N N 19.168 30.456 81.748 8.714   -0.916 1.237  C35 A1BNT 48  
A1BNT C36 C36 C 0 1 Y N N N N N 17.882 27.217 80.401 11.928  0.528  -0.063 C36 A1BNT 49  
A1BNT S   S1  S 0 1 Y N N N N N 17.624 26.558 78.800 13.099  0.149  -1.324 S   A1BNT 50  
A1BNT C37 C37 C 0 1 Y N N N N N 17.310 25.024 79.510 14.278  1.096  -0.527 C37 A1BNT 51  
A1BNT N9  N9  N 0 1 Y N N N N N 17.394 25.076 80.797 13.788  1.609  0.552  N9  A1BNT 52  
A1BNT C38 C38 C 0 1 Y N N N N N 17.688 26.247 81.306 12.534  1.335  0.834  C38 A1BNT 53  
A1BNT C39 C39 C 0 1 N N N N N N 17.802 26.454 82.783 11.834  1.872  2.055  C39 A1BNT 54  
A1BNT H1  H1  H 0 1 N N N N N N 17.255 33.574 79.771 5.997   0.128  -1.291 H1  A1BNT 55  
A1BNT H2  H2  H 0 1 N N N N N N 19.555 39.308 78.892 -0.691  -2.067 -1.089 H2  A1BNT 56  
A1BNT H3  H3  H 0 1 N N N N N N 17.383 35.205 78.257 3.438   0.362  -2.102 H3  A1BNT 57  
A1BNT H4  H4  H 0 1 N N N N N N 17.044 33.410 76.864 4.965   2.096  -0.553 H4  A1BNT 58  
A1BNT H5  H5  H 0 1 N N N N N N 18.747 32.858 77.014 3.783   2.650  -1.782 H5  A1BNT 59  
A1BNT H6  H6  H 0 1 N N N N N N 18.946 33.711 74.839 3.378   2.325  1.246  H6  A1BNT 60  
A1BNT H7  H7  H 0 1 N N N N N N 20.472 35.193 75.804 1.053   1.830  0.845  H7  A1BNT 61  
A1BNT H8  H8  H 0 1 N N N N N N 19.281 36.440 75.299 1.128   2.440  -0.836 H8  A1BNT 62  
A1BNT H9  H9  H 0 1 N N N N N N 18.511 40.847 82.255 -6.764  -1.242 1.668  H9  A1BNT 63  
A1BNT H10 H10 H 0 1 N N N N N N 20.091 40.768 81.405 -6.450  -0.003 0.429  H10 A1BNT 64  
A1BNT H11 H11 H 0 1 N N N N N N 20.133 43.515 78.523 -5.333  -1.952 -2.934 H11 A1BNT 65  
A1BNT H12 H12 H 0 1 N N N N N N 18.544 43.629 79.354 -5.648  -3.191 -1.695 H12 A1BNT 66  
A1BNT H13 H13 H 0 1 N N N N N N 20.708 41.384 83.601 -8.301  0.790  -0.481 H13 A1BNT 67  
A1BNT H14 H14 H 0 1 N N N N N N 21.533 40.369 85.008 -8.806  2.535  -0.642 H14 A1BNT 68  
A1BNT H15 H15 H 0 1 N N N N N N 22.656 39.107 86.784 -9.478  4.891  -0.859 H15 A1BNT 69  
A1BNT H16 H16 H 0 1 N N N N N N 22.360 42.460 89.405 -13.476 3.879  0.228  H16 A1BNT 70  
A1BNT H17 H17 H 0 1 N N N N N N 23.579 38.949 77.026 -1.220  -1.331 3.326  H17 A1BNT 71  
A1BNT H18 H18 H 0 1 N N N N N N 22.373 38.471 75.782 -1.679  0.063  2.317  H18 A1BNT 72  
A1BNT H19 H19 H 0 1 N N N N N N 22.079 39.915 76.810 -2.009  -1.593 1.752  H19 A1BNT 73  
A1BNT H20 H20 H 0 1 N N N N N N 18.214 32.769 83.157 5.366   -3.079 -0.389 H20 A1BNT 74  
A1BNT H21 H21 H 0 1 N N N N N N 17.969 34.365 82.370 6.723   -2.692 -1.474 H21 A1BNT 75  
A1BNT H22 H22 H 0 1 N N N N N N 16.829 33.016 82.040 7.038   -3.409 0.125  H22 A1BNT 76  
A1BNT H23 H23 H 0 1 N N N N N N 19.801 33.061 81.263 6.159   -1.362 1.215  H23 A1BNT 77  
A1BNT H24 H24 H 0 1 N N N N N N 16.685 34.283 74.641 2.222   4.408  0.801  H24 A1BNT 78  
A1BNT H25 H25 H 0 1 N N N N N N 20.249 37.969 76.305 -0.428  0.539  0.203  H25 A1BNT 79  
A1BNT H26 H26 H 0 1 N N N N N N 18.904 42.345 77.120 -3.090  -1.886 -2.304 H26 A1BNT 80  
A1BNT H27 H27 H 0 1 N N N N N N 17.626 41.301 77.831 -3.223  -2.971 -0.899 H27 A1BNT 81  
A1BNT H29 H29 H 0 1 N N N N N N 17.468 41.753 80.145 -4.352  -1.147 1.054  H29 A1BNT 82  
A1BNT H30 H30 H 0 1 N N N N N N 18.157 40.110 79.916 -5.074  -2.720 0.638  H30 A1BNT 83  
A1BNT H31 H31 H 0 1 N N N N N N 21.149 42.636 80.663 -7.024  -0.474 -1.904 H31 A1BNT 84  
A1BNT H32 H32 H 0 1 N N N N N N 20.452 44.278 80.876 -7.746  -2.047 -2.320 H32 A1BNT 85  
A1BNT H33 H33 H 0 1 N N N N N N 18.174 46.000 82.865 -8.562  -3.853 0.354  H33 A1BNT 86  
A1BNT H34 H34 H 0 1 N N N N N N 18.997 45.306 81.637 -10.165 -4.129 0.777  H34 A1BNT 87  
A1BNT H35 H35 H 0 1 N N N N N N 23.054 40.135 88.984 -11.804 5.560  -0.426 H35 A1BNT 88  
A1BNT H36 H36 H 0 1 N N N N N N 21.407 44.210 88.620 -13.084 1.186  1.481  H36 A1BNT 89  
A1BNT H37 H37 H 0 1 N N N N N N 21.852 35.989 78.552 2.036   -0.220 1.966  H37 A1BNT 90  
A1BNT H38 H38 H 0 1 N N N N N N 22.250 36.161 76.809 0.718   0.918  2.337  H38 A1BNT 91  
A1BNT H39 H39 H 0 1 N N N N N N 23.448 36.648 78.056 1.064   -0.434 3.442  H39 A1BNT 92  
A1BNT H40 H40 H 0 1 N N N N N N 21.525 38.042 79.962 -0.123  -3.074 1.053  H40 A1BNT 93  
A1BNT H41 H41 H 0 1 N N N N N N 23.105 38.686 79.402 1.552   -2.474 1.120  H41 A1BNT 94  
A1BNT H42 H42 H 0 1 N N N N N N 21.615 39.670 79.208 0.666   -2.812 2.627  H42 A1BNT 95  
A1BNT H43 H43 H 0 1 N N N N N N 17.196 31.557 79.250 7.775   -0.257 -1.939 H43 A1BNT 96  
A1BNT H44 H44 H 0 1 N N N N N N 16.881 29.145 79.012 10.100  0.538  -2.052 H44 A1BNT 97  
A1BNT H45 H45 H 0 1 N N N N N N 19.498 28.406 82.300 10.649  -0.542 2.062  H45 A1BNT 98  
A1BNT H46 H46 H 0 1 N N N N N N 19.813 30.837 82.526 8.318   -1.322 2.156  H46 A1BNT 99  
A1BNT H47 H47 H 0 1 N N N N N N 17.073 24.131 78.951 15.289  1.244  -0.877 H47 A1BNT 100 
A1BNT H48 H48 H 0 1 N N N N N N 17.605 25.505 83.303 12.030  1.217  2.904  H48 A1BNT 101 
A1BNT H49 H49 H 0 1 N N N N N N 18.816 26.802 83.027 12.204  2.873  2.276  H49 A1BNT 102 
A1BNT H50 H50 H 0 1 N N N N N N 17.068 27.207 83.105 10.760  1.914  1.870  H50 A1BNT 103 
# 
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 
A1BNT O2  C6  SING N N 1   
A1BNT C6  C7  SING N N 2   
A1BNT C6  C5  SING N N 3   
A1BNT C7  N2  SING N N 4   
A1BNT O4  C10 DOUB N N 5   
A1BNT C28 C26 SING N N 6   
A1BNT C5  C4  SING N N 7   
A1BNT C10 C11 SING N N 8   
A1BNT C10 N3  SING N N 9   
A1BNT N2  C4  SING N N 10  
A1BNT N2  C8  SING N N 11  
A1BNT C9  C26 SING N N 12  
A1BNT C9  N3  SING N N 13  
A1BNT C9  C8  SING N N 14  
A1BNT C11 N4  SING N N 15  
A1BNT C27 C26 SING N N 16  
A1BNT C26 C29 SING N N 17  
A1BNT C4  C3  SING N N 18  
A1BNT C8  O3  DOUB N N 19  
A1BNT S   C37 SING Y N 20  
A1BNT S   C36 SING Y N 21  
A1BNT C3  O1  DOUB N N 22  
A1BNT C3  N1  SING N N 23  
A1BNT N4  C15 SING N N 24  
A1BNT N4  C12 SING N N 25  
A1BNT C15 C14 SING N N 26  
A1BNT C37 N9  DOUB Y N 27  
A1BNT C32 C31 DOUB Y N 28  
A1BNT C32 C33 SING Y N 29  
A1BNT C31 C30 SING Y N 30  
A1BNT N1  C2  SING N N 31  
A1BNT C12 C13 SING N N 32  
A1BNT C36 C33 SING N N 33  
A1BNT C36 C38 DOUB Y N 34  
A1BNT C33 C34 DOUB Y N 35  
A1BNT C14 N5  SING N N 36  
A1BNT N9  C38 SING Y N 37  
A1BNT C30 C2  SING N N 38  
A1BNT C30 C35 DOUB Y N 39  
A1BNT C2  C1  SING N N 40  
A1BNT C38 C39 SING N N 41  
A1BNT C13 N5  SING N N 42  
A1BNT C34 C35 SING Y N 43  
A1BNT N5  C16 SING N N 44  
A1BNT N8  C19 SING N N 45  
A1BNT C16 C19 DOUB Y N 46  
A1BNT C16 C17 SING Y N 47  
A1BNT C19 N7  SING Y N 48  
A1BNT C17 C18 DOUB Y N 49  
A1BNT N7  N6  DOUB Y N 50  
A1BNT C18 N6  SING Y N 51  
A1BNT C18 C20 SING N N 52  
A1BNT C21 C20 DOUB Y N 53  
A1BNT C21 C22 SING Y N 54  
A1BNT C20 C25 SING Y N 55  
A1BNT C22 C23 DOUB Y N 56  
A1BNT C25 O5  SING N N 57  
A1BNT C25 C24 DOUB Y N 58  
A1BNT C23 C24 SING Y N 59  
A1BNT N1  H1  SING N N 60  
A1BNT N3  H2  SING N N 61  
A1BNT C4  H3  SING N N 62  
A1BNT C5  H4  SING N N 63  
A1BNT C5  H5  SING N N 64  
A1BNT C6  H6  SING N N 65  
A1BNT C7  H7  SING N N 66  
A1BNT C7  H8  SING N N 67  
A1BNT C13 H9  SING N N 68  
A1BNT C13 H10 SING N N 69  
A1BNT C15 H11 SING N N 70  
A1BNT C15 H12 SING N N 71  
A1BNT C17 H13 SING N N 72  
A1BNT C21 H14 SING N N 73  
A1BNT C22 H15 SING N N 74  
A1BNT C24 H16 SING N N 75  
A1BNT C28 H17 SING N N 76  
A1BNT C28 H18 SING N N 77  
A1BNT C28 H19 SING N N 78  
A1BNT C1  H20 SING N N 79  
A1BNT C1  H21 SING N N 80  
A1BNT C1  H22 SING N N 81  
A1BNT C2  H23 SING N N 82  
A1BNT O2  H24 SING N N 83  
A1BNT C9  H25 SING N N 84  
A1BNT C11 H26 SING N N 85  
A1BNT C11 H27 SING N N 86  
A1BNT C12 H29 SING N N 87  
A1BNT C12 H30 SING N N 88  
A1BNT C14 H31 SING N N 89  
A1BNT C14 H32 SING N N 90  
A1BNT N8  H33 SING N N 91  
A1BNT N8  H34 SING N N 92  
A1BNT C23 H35 SING N N 93  
A1BNT O5  H36 SING N N 94  
A1BNT C27 H37 SING N N 95  
A1BNT C27 H38 SING N N 96  
A1BNT C27 H39 SING N N 97  
A1BNT C29 H40 SING N N 98  
A1BNT C29 H41 SING N N 99  
A1BNT C29 H42 SING N N 100 
A1BNT C31 H43 SING N N 101 
A1BNT C32 H44 SING N N 102 
A1BNT C34 H45 SING N N 103 
A1BNT C35 H46 SING N N 104 
A1BNT C37 H47 SING N N 105 
A1BNT C39 H48 SING N N 106 
A1BNT C39 H49 SING N N 107 
A1BNT C39 H50 SING N N 108 
# 
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 
A1BNT SMILES           ACDLabs              14.52   "Cc1ncsc1c1ccc(cc1)C(C)NC(=O)C1CC(O)CN1C(=O)C(NC(=O)CN1CCN(CC1)c1cc(nnc1N)c1ccccc1O)C(C)(C)C"                                                                                                                                                                                                             
A1BNT InChI            InChI                1.06    "InChI=1S/C39H49N9O5S/c1-23(25-10-12-26(13-11-25)34-24(2)41-22-54-34)42-37(52)31-18-27(49)20-48(31)38(53)35(39(3,4)5)43-33(51)21-46-14-16-47(17-15-46)30-19-29(44-45-36(30)40)28-8-6-7-9-32(28)50/h6-13,19,22-23,27,31,35,49-50H,14-18,20-21H2,1-5H3,(H2,40,45)(H,42,52)(H,43,51)/t23-,27+,31-,35+/m0/s1" 
A1BNT InChIKey         InChI                1.06    HDCCMCFIGHIDJR-TUDDPRDOSA-N                                                                                                                                                                                                                                                                               
A1BNT SMILES_CANONICAL CACTVS               3.385   "C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CN2CCN(CC2)c3cc(nnc3N)c4ccccc4O)C(C)(C)C)c5ccc(cc5)c6scnc6C"                                                                                                                                                                                          
A1BNT SMILES           CACTVS               3.385   "C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)CN2CCN(CC2)c3cc(nnc3N)c4ccccc4O)C(C)(C)C)c5ccc(cc5)c6scnc6C"                                                                                                                                                                                                 
A1BNT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)O"                                                                                                                                                                                          
A1BNT SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)O"                                                                                                                                                                                                           
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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 
A1BNT "SYSTEMATIC NAME" ACDLabs              14.52   "N-({4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide"                                                   
A1BNT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S},4~{R})-1-[(2~{S})-2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BNT "Create component" 2025-01-08 RCSB 
A1BNT "Initial release"  2025-10-08 RCSB 
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