data_A1ANM
# 
_chem_comp.id                                    A1ANM 
_chem_comp.name                                  "N-{(1P)-5'-[(17-{(4P)-4-[(2P)-4-{[(1R)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-1H-pyrazol-1-yl}-16-oxo-3,6,9,12-tetraoxa-15-azaheptadecan-1-yl)carbamoyl]-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C62 H65 Cl2 F6 N11 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         OICR-40407 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        1309.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ANM 
_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        9B9T 
_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 
A1ANM C01  C1  C  0 1 N N N N N N -8.659  -24.632 4.389   19.671  0.242  2.516  C01  A1ANM 1   
A1ANM C03  C2  C  0 1 N N S N N N -10.440 -25.231 3.299   17.270  0.407  2.787  C03  A1ANM 2   
A1ANM C04  C3  C  0 1 N N N N N N -11.305 -25.066 1.997   15.977  0.846  2.097  C04  A1ANM 3   
A1ANM C06  C4  C  0 1 Y N N N N N -11.229 -25.130 -0.512  14.573  0.377  0.254  C06  A1ANM 4   
A1ANM C07  C5  C  0 1 Y N N N N N -12.406 -24.405 -0.656  14.373  1.653  -0.252 C07  A1ANM 5   
A1ANM C08  C6  C  0 1 Y N N N N N -12.993 -24.261 -1.923  13.180  1.976  -0.866 C08  A1ANM 6   
A1ANM C09  C7  C  0 1 Y N N N N N -12.393 -24.844 -3.035  12.172  1.021  -0.979 C09  A1ANM 7   
A1ANM C10  C8  C  0 1 Y N N N N N -12.889 -24.685 -4.346  10.890  1.369  -1.640 C10  A1ANM 8   
A1ANM C11  C9  C  0 1 Y N N N N N -14.226 -24.650 -4.722  10.368  0.540  -2.636 C11  A1ANM 9   
A1ANM C13  C10 C  0 1 Y N N N N N -14.567 -24.445 -6.053  9.172   0.864  -3.253 C13  A1ANM 10  
A1ANM C14  C11 C  0 1 Y N N N N N -13.569 -24.278 -7.004  8.489   2.006  -2.889 C14  A1ANM 11  
A1ANM C15  C12 C  0 1 Y N N N N N -12.236 -24.296 -6.617  9.001   2.842  -1.894 C15  A1ANM 12  
A1ANM C16  C13 C  0 1 N N N N N N -11.108 -24.116 -7.646  8.268   4.064  -1.504 C16  A1ANM 13  
A1ANM C19  C14 C  0 1 N N N N N N -8.795  -23.099 -8.148  6.378   5.585  -1.724 C19  A1ANM 14  
A1ANM C20  C15 C  0 1 N N N N N N -8.458  -24.299 -9.060  5.099   5.701  -2.556 C20  A1ANM 15  
A1ANM C22  C16 C  0 1 N N N N N N -9.286  -25.292 -11.059 2.994   4.630  -2.964 C22  A1ANM 16  
A1ANM C23  C17 C  0 1 N N N N N N -8.618  -24.933 -12.394 2.140   3.432  -2.545 C23  A1ANM 17  
A1ANM C25  C18 C  0 1 N N N N N N -6.493  -25.299 -13.375 0.966   2.496  -0.677 C25  A1ANM 18  
A1ANM C26  C19 C  0 1 N N N N N N -5.459  -26.420 -13.549 0.630   2.747  0.795  C26  A1ANM 19  
A1ANM C28  C20 C  0 1 N N N N N N -5.477  -28.689 -14.229 -0.560  4.238  2.246  C28  A1ANM 20  
A1ANM C29  C21 C  0 1 N N N N N N -4.125  -28.643 -14.940 -1.429  5.497  2.243  C29  A1ANM 21  
A1ANM C31  C22 C  0 1 N N N N N N -4.713  -29.264 -17.126 -3.547  6.343  1.506  C31  A1ANM 22  
A1ANM C32  C23 C  0 1 N N N N N N -4.582  -28.787 -18.574 -4.822  5.940  0.762  C32  A1ANM 23  
A1ANM C34  C24 C  0 1 N N N N N N -6.545  -28.207 -20.039 -6.693  4.410  1.067  C34  A1ANM 24  
A1ANM C36  C25 C  0 1 N N N N N N -7.755  -27.257 -20.295 -7.426  3.357  1.859  C36  A1ANM 25  
A1ANM C38  C26 C  0 1 Y N N N N N -7.737  -27.052 -22.769 -8.991  1.718  0.789  C38  A1ANM 26  
A1ANM C39  C27 C  0 1 Y N N N N N -8.454  -27.634 -23.804 -10.198 1.787  0.153  C39  A1ANM 27  
A1ANM C40  C28 C  0 1 Y N N N N N -8.298  -27.397 -25.172 -10.957 0.649  -0.410 C40  A1ANM 28  
A1ANM C42  C29 C  0 1 Y N N N N N -7.918  -26.359 -27.024 -11.410 -1.238 -1.521 C42  A1ANM 29  
A1ANM C43  C30 C  0 1 Y N N N N N -8.192  -27.667 -27.346 -12.598 -0.819 -0.994 C43  A1ANM 30  
A1ANM C44  C31 C  0 1 N N N N N N -8.186  -28.258 -28.768 -13.906 -1.480 -1.129 C44  A1ANM 31  
A1ANM C47  C32 C  0 1 N N S N N N -7.900  -27.919 -31.219 -15.292 -3.336 -1.885 C47  A1ANM 32  
A1ANM C48  C33 C  0 1 N N N N N N -8.669  -26.969 -32.120 -15.322 -4.243 -3.117 C48  A1ANM 33  
A1ANM C49  C34 C  0 1 N N N N N N -10.171 -27.150 -32.051 -15.280 -3.397 -4.364 C49  A1ANM 34  
A1ANM C52  C35 C  0 1 Y N N N N N -6.478  -28.036 -31.712 -15.449 -4.173 -0.642 C52  A1ANM 35  
A1ANM C53  C36 C  0 1 Y N N N N N -5.456  -27.379 -31.053 -14.361 -4.849 -0.122 C53  A1ANM 36  
A1ANM C54  C37 C  0 1 Y N N N N N -4.168  -27.501 -31.541 -14.504 -5.617 1.019  C54  A1ANM 37  
A1ANM C56  C38 C  0 1 Y N N N N N -3.905  -28.268 -32.669 -15.739 -5.708 1.641  C56  A1ANM 38  
A1ANM C58  C39 C  0 1 Y N N N N N -4.935  -28.914 -33.312 -16.827 -5.030 1.119  C58  A1ANM 39  
A1ANM C59  C40 C  0 1 Y N N N N N -6.232  -28.802 -32.840 -16.680 -4.259 -0.019 C59  A1ANM 40  
A1ANM C60  C41 C  0 1 Y N N N N N -8.442  -28.346 -26.169 -12.311 0.426  -0.262 C60  A1ANM 41  
A1ANM C61  C42 C  0 1 Y N N N N N -8.735  -29.714 -26.006 -13.277 1.267  0.482  C61  A1ANM 42  
A1ANM C62  C43 C  0 1 Y N N N N N -7.759  -30.510 -25.451 -13.952 2.299  -0.168 C62  A1ANM 43  
A1ANM C63  C44 C  0 1 Y N N N N N -7.994  -31.855 -25.265 -14.852 3.079  0.530  C63  A1ANM 44  
A1ANM C64  C45 C  0 1 Y N N N N N -9.205  -32.399 -25.646 -15.084 2.839  1.873  C64  A1ANM 45  
A1ANM C66  C46 C  0 1 Y N N N N N -10.197 -31.626 -26.195 -14.417 1.817  2.526  C66  A1ANM 46  
A1ANM C67  C47 C  0 1 Y N N N N N -9.953  -30.270 -26.379 -13.519 1.025  1.837  C67  A1ANM 47  
A1ANM C69  C48 C  0 1 Y N N N N N -9.370  -28.500 -23.231 -10.590 3.142  0.132  C69  A1ANM 48  
A1ANM C71  C49 C  0 1 Y N N N N N -11.898 -24.496 -5.294  10.203  2.518  -1.265 C71  A1ANM 49  
A1ANM C72  C50 C  0 1 Y N N N N N -11.200 -25.542 -2.875  12.369  -0.262 -0.472 C72  A1ANM 50  
A1ANM C73  C51 C  0 1 Y N N N N N -10.599 -25.645 -1.597  13.568  -0.586 0.139  C73  A1ANM 51  
A1ANM C75  C52 C  0 1 N N N N N N -8.203  -26.071 -2.220  13.004  -2.897 0.216  C75  A1ANM 52  
A1ANM C77  C53 C  0 1 N N N N N N -7.123  -27.137 -2.171  13.150  -4.234 0.820  C77  A1ANM 53  
A1ANM C78  C54 C  0 1 N N N N N N -5.692  -26.958 -1.919  12.426  -5.335 0.301  C78  A1ANM 54  
A1ANM C79  C55 C  0 1 N N N N N N -5.190  -25.576 -1.555  11.499  -5.155 -0.873 C79  A1ANM 55  
A1ANM C83  C56 C  0 1 N N N N N N -4.792  -28.139 -1.975  12.580  -6.557 0.878  C83  A1ANM 56  
A1ANM C84  C57 C  0 1 N N N N N N -5.353  -29.510 -2.354  13.452  -6.701 1.973  C84  A1ANM 57  
A1ANM C87  C58 C  0 1 N N N N N N -7.671  -28.506 -2.581  13.998  -4.424 1.893  C87  A1ANM 58  
A1ANM C88  C59 C  0 1 N N N N N N -9.338  -24.469 0.833   16.912  0.228  -0.048 C88  A1ANM 59  
A1ANM C89  C60 C  0 1 N N R N N N -8.561  -24.547 2.187   18.205  -0.211 0.642  C89  A1ANM 60  
A1ANM C90  C61 C  0 1 N N N N N N -7.478  -23.405 2.102   19.389  0.008  -0.303 C90  A1ANM 61  
A1ANM C91  C62 C  0 1 N N N N N N -11.457 -24.958 4.473   17.496  1.258  4.038  C91  A1ANM 62  
A1ANM F12  F1  F  0 1 N N N N N N -15.221 -24.800 -3.825  11.032  -0.580 -2.998 F12  A1ANM 63  
A1ANM F57  F2  F  0 1 N N N N N N -2.640  -28.377 -33.154 -15.881 -6.458 2.755  F57  A1ANM 64  
A1ANM F68  F3  F  0 1 N N N N N N -10.940 -29.498 -26.921 -12.872 0.023  2.473  F68  A1ANM 65  
A1ANM F80  F4  F  0 1 N N N N N N -5.983  -25.074 -0.571  10.925  -6.386 -1.207 F80  A1ANM 66  
A1ANM F81  F5  F  0 1 N N N N N N -5.246  -24.766 -2.654  10.490  -4.247 -0.536 F81  A1ANM 67  
A1ANM F82  F6  F  0 1 N N N N N N -3.910  -25.682 -1.139  12.221  -4.665 -1.967 F82  A1ANM 68  
A1ANM N02  N1  N  0 1 N N N N N N -9.354  -24.391 3.323   18.399  0.582  1.864  N02  A1ANM 69  
A1ANM N05  N2  N  0 1 N N N N N N -10.556 -25.269 0.772   15.783  0.053  0.875  N05  A1ANM 70  
A1ANM N18  N3  N  0 1 N N N N N N -9.935  -23.347 -7.248  7.104   4.373  -2.109 N18  A1ANM 71  
A1ANM N33  N4  N  0 1 N N N N N N -5.721  -27.950 -18.882 -5.535  4.918  1.532  N33  A1ANM 72  
A1ANM N37  N5  N  0 1 Y N N N N N -8.233  -27.562 -21.641 -8.647  2.972  1.147  N37  A1ANM 73  
A1ANM N41  N6  N  0 1 Y N N N N N -7.999  -26.243 -25.718 -10.438 -0.363 -1.174 N41  A1ANM 74  
A1ANM N46  N7  N  0 1 N N N N N N -7.936  -27.363 -29.886 -14.013 -2.623 -1.836 N46  A1ANM 75  
A1ANM N51  N8  N  0 1 N N N N N N -11.016 -26.321 -32.864 -15.184 -3.985 -5.574 N51  A1ANM 76  
A1ANM N70  N9  N  0 1 Y N N N N N -9.226  -28.447 -21.914 -9.660  3.842  0.726  N70  A1ANM 77  
A1ANM N74  N10 N  0 1 N N N N N N -9.412  -26.456 -1.524  13.772  -1.876 0.645  N74  A1ANM 78  
A1ANM N86  N11 N  0 1 N N N N N N -6.785  -29.674 -2.652  14.130  -5.641 2.451  N86  A1ANM 79  
A1ANM O17  O1  O  0 1 N N N N N N -11.227 -24.607 -8.722  8.715   4.791  -0.638 O17  A1ANM 80  
A1ANM O21  O2  O  0 1 N N N N N N -9.220  -24.157 -10.231 4.224   4.617  -2.237 O21  A1ANM 81  
A1ANM O24  O3  O  0 1 N N N N N N -7.543  -25.829 -12.599 1.769   3.569  -1.172 O24  A1ANM 82  
A1ANM O27  O4  O  0 1 N N N N N N -6.055  -27.415 -14.356 -0.188  3.913  0.905  O27  A1ANM 83  
A1ANM O30  O5  O  0 1 N N N N N N -4.311  -28.230 -16.266 -2.658  5.226  1.565  O30  A1ANM 84  
A1ANM O35  O6  O  0 1 N N N N N N -6.287  -29.118 -20.774 -7.146  4.799  0.012  O35  A1ANM 85  
A1ANM O45  O7  O  0 1 N N N N N N -8.348  -29.417 -28.932 -14.890 -0.995 -0.604 O45  A1ANM 86  
A1ANM O50  O8  O  0 1 N N N N N N -10.632 -27.992 -31.349 -15.333 -2.189 -4.280 O50  A1ANM 87  
A1ANM O76  O9  O  0 1 N N N N N N -8.117  -25.061 -2.821  12.190  -2.716 -0.670 O76  A1ANM 88  
A1ANM O85  O10 O  0 1 N N N N N N -4.671  -30.475 -2.412  13.594  -7.795 2.494  O85  A1ANM 89  
A1ANM CL55 CL1 CL 0 0 N N N N N N -2.846  -26.665 -30.717 -13.139 -6.467 1.671  CL55 A1ANM 90  
A1ANM CL65 CL2 CL 0 0 N N N N N N -9.494  -34.139 -25.392 -16.217 3.826  2.744  CL65 A1ANM 91  
A1ANM H012 H1  H  0 0 N N N N N N -7.786  -23.963 4.417   19.645  -0.798 2.843  H012 A1ANM 92  
A1ANM H011 H2  H  0 0 N N N N N N -9.282  -24.460 5.279   20.490  0.380  1.811  H011 A1ANM 93  
A1ANM H013 H3  H  0 0 N N N N N N -8.319  -25.678 4.376   19.821  0.890  3.380  H013 A1ANM 94  
A1ANM H031 H4  H  0 0 N N N N N N -10.121 -26.282 3.364   17.192  -0.643 3.071  H031 A1ANM 95  
A1ANM H042 H5  H  0 0 N N N N N N -11.723 -24.049 1.984   15.134  0.690  2.770  H042 A1ANM 96  
A1ANM H041 H6  H  0 0 N N N N N N -12.125 -25.799 2.029   16.044  1.903  1.838  H041 A1ANM 97  
A1ANM H071 H7  H  0 0 N N N N N N -12.870 -23.952 0.208   15.153  2.396  -0.165 H071 A1ANM 98  
A1ANM H081 H8  H  0 0 N N N N N N -13.908 -23.699 -2.035  13.027  2.971  -1.258 H081 A1ANM 99  
A1ANM H131 H9  H  0 0 N N N N N N -15.606 -24.416 -6.347  8.772   0.221  -4.023 H131 A1ANM 100 
A1ANM H141 H10 H  0 0 N N N N N N -13.829 -24.134 -8.042  7.557   2.254  -3.374 H141 A1ANM 101 
A1ANM H191 H11 H  0 0 N N N N N N -9.035  -22.235 -8.784  7.006   6.458  -1.901 H191 A1ANM 102 
A1ANM H192 H12 H  0 0 N N N N N N -7.911  -22.868 -7.535  6.119   5.533  -0.666 H192 A1ANM 103 
A1ANM H202 H13 H  0 0 N N N N N N -7.386  -24.297 -9.305  4.604   6.646  -2.333 H202 A1ANM 104 
A1ANM H201 H14 H  0 0 N N N N N N -8.716  -25.241 -8.554  5.352   5.664  -3.616 H201 A1ANM 105 
A1ANM H222 H15 H  0 0 N N N N N N -8.754  -26.132 -10.587 3.202   4.572  -4.033 H222 A1ANM 106 
A1ANM H221 H16 H  0 0 N N N N N N -10.336 -25.572 -11.229 2.455   5.553  -2.750 H221 A1ANM 107 
A1ANM H231 H17 H  0 0 N N N N N N -9.346  -25.029 -13.213 1.242   3.392  -3.161 H231 A1ANM 108 
A1ANM H232 H18 H  0 0 N N N N N N -8.241  -23.900 -12.357 2.713   2.514  -2.677 H232 A1ANM 109 
A1ANM H251 H19 H  0 0 N N N N N N -6.872  -24.978 -14.356 1.514   1.559  -0.770 H251 A1ANM 110 
A1ANM H252 H20 H  0 0 N N N N N N -6.037  -24.441 -12.860 0.043   2.436  -1.255 H252 A1ANM 111 
A1ANM H262 H21 H  0 0 N N N N N N -4.556  -26.027 -14.040 0.093   1.887  1.197  H262 A1ANM 112 
A1ANM H261 H22 H  0 0 N N N N N N -5.190  -26.841 -12.569 1.552   2.895  1.357  H261 A1ANM 113 
A1ANM H282 H23 H  0 0 N N N N N N -5.336  -28.935 -13.166 0.337   4.417  2.839  H282 A1ANM 114 
A1ANM H281 H24 H  0 0 N N N N N N -6.124  -29.445 -14.698 -1.121  3.409  2.678  H281 A1ANM 115 
A1ANM H292 H25 H  0 0 N N N N N N -3.463  -27.933 -14.424 -1.639  5.795  3.271  H292 A1ANM 116 
A1ANM H291 H26 H  0 0 N N N N N N -3.670  -29.644 -14.928 -0.901  6.301  1.732  H291 A1ANM 117 
A1ANM H311 H27 H  0 0 N N N N N N -4.073  -30.145 -16.968 -3.063  7.165  0.979  H311 A1ANM 118 
A1ANM H312 H28 H  0 0 N N N N N N -5.760  -29.530 -16.919 -3.801  6.659  2.518  H312 A1ANM 119 
A1ANM H322 H29 H  0 0 N N N N N N -3.653  -28.210 -18.693 -5.462  6.814  0.639  H322 A1ANM 120 
A1ANM H321 H30 H  0 0 N N N N N N -4.564  -29.654 -19.251 -4.560  5.541  -0.218 H321 A1ANM 121 
A1ANM H361 H31 H  0 0 N N N N N N -8.549  -27.443 -19.557 -6.786  2.484  1.982  H361 A1ANM 122 
A1ANM H362 H32 H  0 0 N N N N N N -7.435  -26.206 -20.233 -7.688  3.757  2.839  H362 A1ANM 123 
A1ANM H381 H33 H  0 0 N N N N N N -6.938  -26.331 -22.859 -8.418  0.822  0.975  H381 A1ANM 124 
A1ANM H421 H34 H  0 0 N N N N N N -7.679  -25.568 -27.720 -11.269 -2.125 -2.121 H421 A1ANM 125 
A1ANM H471 H35 H  0 0 N N N N N N -8.379  -28.909 -31.236 -16.107 -2.616 -1.944 H471 A1ANM 126 
A1ANM H481 H36 H  0 0 N N N N N N -8.346  -27.136 -33.158 -14.459 -4.908 -3.101 H481 A1ANM 127 
A1ANM H482 H37 H  0 0 N N N N N N -8.429  -25.937 -31.823 -16.237 -4.835 -3.110 H482 A1ANM 128 
A1ANM H531 H38 H  0 0 N N N N N N -5.659  -26.783 -30.176 -13.399 -4.778 -0.608 H531 A1ANM 129 
A1ANM H581 H39 H  0 0 N N N N N N -4.731  -29.511 -34.189 -17.790 -5.100 1.603  H581 A1ANM 130 
A1ANM H591 H40 H  0 0 N N N N N N -7.043  -29.306 -33.345 -17.528 -3.727 -0.423 H591 A1ANM 131 
A1ANM H621 H41 H  0 0 N N N N N N -6.811  -30.081 -25.162 -13.772 2.488  -1.216 H621 A1ANM 132 
A1ANM H631 H42 H  0 0 N N N N N N -7.234  -32.482 -24.823 -15.375 3.878  0.027  H631 A1ANM 133 
A1ANM H661 H43 H  0 0 N N N N N N -11.144 -32.061 -26.477 -14.603 1.635  3.574  H661 A1ANM 134 
A1ANM H691 H44 H  0 0 N N N N N N -10.080 -29.114 -23.765 -11.499 3.533  -0.300 H691 A1ANM 135 
A1ANM H711 H45 H  0 0 N N N N N N -10.859 -24.505 -4.998  10.600  3.159  -0.492 H711 A1ANM 136 
A1ANM H721 H46 H  0 0 N N N N N N -10.730 -26.007 -3.729  11.589  -1.004 -0.558 H721 A1ANM 137 
A1ANM H831 H47 H  0 0 N N N N N N -3.742  -28.029 -1.748  12.038  -7.410 0.498  H831 A1ANM 138 
A1ANM H871 H48 H  0 0 N N N N N N -8.719  -28.613 -2.820  14.555  -3.588 2.289  H871 A1ANM 139 
A1ANM H881 H49 H  0 0 N N N N N N -8.665  -24.812 0.033   16.990  1.278  -0.332 H881 A1ANM 140 
A1ANM H882 H50 H  0 0 N N N N N N -9.611  -23.418 0.657   16.751  -0.378 -0.939 H882 A1ANM 141 
A1ANM H891 H51 H  0 0 N N N N N N -8.032  -25.511 2.221   18.138  -1.268 0.902  H891 A1ANM 142 
A1ANM H901 H52 H  0 0 N N N N N N -6.883  -23.394 3.027   19.456  1.065  -0.561 H901 A1ANM 143 
A1ANM H903 H53 H  0 0 N N N N N N -6.817  -23.590 1.243   20.309  -0.305 0.189  H903 A1ANM 144 
A1ANM H902 H54 H  0 0 N N N N N N -7.979  -22.434 1.976   19.243  -0.580 -1.209 H902 A1ANM 145 
A1ANM H911 H55 H  0 0 N N N N N N -12.301 -25.660 4.399   17.573  2.308  3.754  H911 A1ANM 146 
A1ANM H912 H56 H  0 0 N N N N N N -10.948 -25.097 5.438   16.658  1.128  4.723  H912 A1ANM 147 
A1ANM H913 H57 H  0 0 N N N N N N -11.831 -23.926 4.401   18.418  0.946  4.529  H913 A1ANM 148 
A1ANM H181 H59 H  0 0 N N N N N N -9.903  -22.971 -6.322  6.748   3.793  -2.800 H181 A1ANM 149 
A1ANM H331 H60 H  0 0 N N N N N N -5.941  -27.180 -18.283 -5.172  4.606  2.376  H331 A1ANM 150 
A1ANM H411 H61 H  0 0 N N N N N N -7.853  -25.393 -25.211 -9.505  -0.442 -1.428 H411 A1ANM 151 
A1ANM H461 H62 H  0 0 N N N N N N -7.792  -26.385 -29.736 -13.243 -2.973 -2.311 H461 A1ANM 152 
A1ANM H511 H63 H  0 0 N N N N N N -12.008 -26.447 -32.845 -15.142 -4.951 -5.641 H511 A1ANM 153 
A1ANM H512 H64 H  0 0 N N N N N N -10.613 -25.617 -33.449 -15.158 -3.441 -6.376 H512 A1ANM 154 
A1ANM H741 H65 H  0 0 N N N N N N -9.423  -27.298 -0.984  14.466  -2.035 1.304  H741 A1ANM 155 
A1ANM H861 H66 H  0 0 N N N N N N -7.150  -30.571 -2.900  14.727  -5.758 3.207  H861 A1ANM 156 
# 
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 
A1ANM N02  C01  SING N N 1   
A1ANM C03  N02  SING N N 2   
A1ANM N05  C04  SING N N 3   
A1ANM C07  C06  DOUB Y N 4   
A1ANM C08  C07  SING Y N 5   
A1ANM C09  C08  DOUB Y N 6   
A1ANM C11  C10  DOUB Y N 7   
A1ANM F12  C11  SING N N 8   
A1ANM C13  C11  SING Y N 9   
A1ANM C14  C13  DOUB Y N 10  
A1ANM C15  C14  SING Y N 11  
A1ANM O17  C16  DOUB N N 12  
A1ANM N18  C16  SING N N 13  
A1ANM C19  N18  SING N N 14  
A1ANM C20  C19  SING N N 15  
A1ANM O21  C20  SING N N 16  
A1ANM C22  O21  SING N N 17  
A1ANM C23  C22  SING N N 18  
A1ANM O24  C23  SING N N 19  
A1ANM C25  O24  SING N N 20  
A1ANM C26  C25  SING N N 21  
A1ANM O27  C26  SING N N 22  
A1ANM C28  O27  SING N N 23  
A1ANM C29  C28  SING N N 24  
A1ANM O30  C29  SING N N 25  
A1ANM C31  O30  SING N N 26  
A1ANM C32  C31  SING N N 27  
A1ANM N33  C32  SING N N 28  
A1ANM C34  N33  SING N N 29  
A1ANM O35  C34  DOUB N N 30  
A1ANM C36  C34  SING N N 31  
A1ANM N37  C36  SING N N 32  
A1ANM C38  N37  SING Y N 33  
A1ANM C39  C38  DOUB Y N 34  
A1ANM N41  C40  SING Y N 35  
A1ANM C42  N41  SING Y N 36  
A1ANM C43  C42  DOUB Y N 37  
A1ANM O45  C44  DOUB N N 38  
A1ANM N46  C44  SING N N 39  
A1ANM C47  N46  SING N N 40  
A1ANM C49  C48  SING N N 41  
A1ANM O50  C49  DOUB N N 42  
A1ANM N51  C49  SING N N 43  
A1ANM C48  C47  SING N N 44  
A1ANM C52  C47  SING N N 45  
A1ANM C53  C52  DOUB Y N 46  
A1ANM C54  C53  SING Y N 47  
A1ANM CL55 C54  SING N N 48  
A1ANM C56  C54  DOUB Y N 49  
A1ANM F57  C56  SING N N 50  
A1ANM C58  C56  SING Y N 51  
A1ANM C59  C58  DOUB Y N 52  
A1ANM C44  C43  SING N N 53  
A1ANM C60  C43  SING Y N 54  
A1ANM C61  C60  SING N N 55  
A1ANM C62  C61  DOUB Y N 56  
A1ANM C63  C62  SING Y N 57  
A1ANM C64  C63  DOUB Y N 58  
A1ANM CL65 C64  SING N N 59  
A1ANM C66  C64  SING Y N 60  
A1ANM C67  C66  DOUB Y N 61  
A1ANM F68  C67  SING N N 62  
A1ANM C40  C39  SING N N 63  
A1ANM C69  C39  SING Y N 64  
A1ANM N70  C69  DOUB Y N 65  
A1ANM C16  C15  SING N N 66  
A1ANM C71  C15  DOUB Y N 67  
A1ANM C10  C09  SING N N 68  
A1ANM C72  C09  SING Y N 69  
A1ANM C73  C72  DOUB Y N 70  
A1ANM N74  C73  SING N N 71  
A1ANM C75  N74  SING N N 72  
A1ANM O76  C75  DOUB N N 73  
A1ANM C77  C75  SING N N 74  
A1ANM F80  C79  SING N N 75  
A1ANM F81  C79  SING N N 76  
A1ANM F82  C79  SING N N 77  
A1ANM C79  C78  SING N N 78  
A1ANM C83  C78  DOUB N N 79  
A1ANM C84  C83  SING N N 80  
A1ANM O85  C84  DOUB N N 81  
A1ANM N86  C84  SING N N 82  
A1ANM C78  C77  SING N N 83  
A1ANM C87  C77  DOUB N N 84  
A1ANM C06  N05  SING N N 85  
A1ANM C88  N05  SING N N 86  
A1ANM C89  C88  SING N N 87  
A1ANM C90  C89  SING N N 88  
A1ANM C04  C03  SING N N 89  
A1ANM C91  C03  SING N N 90  
A1ANM N02  C89  SING N N 91  
A1ANM C06  C73  SING Y N 92  
A1ANM C10  C71  SING Y N 93  
A1ANM N37  N70  SING Y N 94  
A1ANM C40  C60  DOUB Y N 95  
A1ANM C52  C59  SING Y N 96  
A1ANM C61  C67  SING Y N 97  
A1ANM N86  C87  SING N N 98  
A1ANM C01  H012 SING N N 99  
A1ANM C01  H011 SING N N 100 
A1ANM C01  H013 SING N N 101 
A1ANM C03  H031 SING N N 102 
A1ANM C04  H042 SING N N 103 
A1ANM C04  H041 SING N N 104 
A1ANM C07  H071 SING N N 105 
A1ANM C08  H081 SING N N 106 
A1ANM C13  H131 SING N N 107 
A1ANM C14  H141 SING N N 108 
A1ANM C19  H191 SING N N 109 
A1ANM C19  H192 SING N N 110 
A1ANM C20  H202 SING N N 111 
A1ANM C20  H201 SING N N 112 
A1ANM C22  H222 SING N N 113 
A1ANM C22  H221 SING N N 114 
A1ANM C23  H231 SING N N 115 
A1ANM C23  H232 SING N N 116 
A1ANM C25  H251 SING N N 117 
A1ANM C25  H252 SING N N 118 
A1ANM C26  H262 SING N N 119 
A1ANM C26  H261 SING N N 120 
A1ANM C28  H282 SING N N 121 
A1ANM C28  H281 SING N N 122 
A1ANM C29  H292 SING N N 123 
A1ANM C29  H291 SING N N 124 
A1ANM C31  H311 SING N N 125 
A1ANM C31  H312 SING N N 126 
A1ANM C32  H322 SING N N 127 
A1ANM C32  H321 SING N N 128 
A1ANM C36  H361 SING N N 129 
A1ANM C36  H362 SING N N 130 
A1ANM C38  H381 SING N N 131 
A1ANM C42  H421 SING N N 132 
A1ANM C47  H471 SING N N 133 
A1ANM C48  H481 SING N N 134 
A1ANM C48  H482 SING N N 135 
A1ANM C53  H531 SING N N 136 
A1ANM C58  H581 SING N N 137 
A1ANM C59  H591 SING N N 138 
A1ANM C62  H621 SING N N 139 
A1ANM C63  H631 SING N N 140 
A1ANM C66  H661 SING N N 141 
A1ANM C69  H691 SING N N 142 
A1ANM C71  H711 SING N N 143 
A1ANM C72  H721 SING N N 144 
A1ANM C83  H831 SING N N 145 
A1ANM C87  H871 SING N N 146 
A1ANM C88  H881 SING N N 147 
A1ANM C88  H882 SING N N 148 
A1ANM C89  H891 SING N N 149 
A1ANM C90  H901 SING N N 150 
A1ANM C90  H903 SING N N 151 
A1ANM C90  H902 SING N N 152 
A1ANM C91  H911 SING N N 153 
A1ANM C91  H912 SING N N 154 
A1ANM C91  H913 SING N N 155 
A1ANM N18  H181 SING N N 156 
A1ANM N33  H331 SING N N 157 
A1ANM N41  H411 SING N N 158 
A1ANM N46  H461 SING N N 159 
A1ANM N51  H511 SING N N 160 
A1ANM N51  H512 SING N N 161 
A1ANM N74  H741 SING N N 162 
A1ANM N86  H861 SING N N 163 
# 
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 
A1ANM SMILES           ACDLabs              12.01 "FC(F)(F)C1=CC(=O)NC=C1C(=O)Nc1cc(ccc1N1CC(C)N(C)C(C)C1)c1cc(ccc1F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn1cc(cn1)c1[NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c1ccc(Cl)cc1F"                                                                                                                                                                                                                                                                                                     
A1ANM InChI            InChI                1.06  "InChI=1S/C62H65Cl2F6N11O10/c1-35-31-80(32-36(2)79(35)3)53-11-6-37(24-52(53)78-60(86)44-29-74-55(83)26-46(44)62(68,69)70)43-22-39(5-9-48(43)65)59(85)73-13-15-89-17-19-91-21-20-90-18-16-88-14-12-72-56(84)34-81-33-40(28-76-81)58-57(42-8-7-41(63)25-50(42)67)45(30-75-58)61(87)77-51(27-54(71)82)38-4-10-49(66)47(64)23-38/h4-11,22-26,28-30,33,35-36,51,75H,12-21,27,31-32,34H2,1-3H3,(H2,71,82)(H,72,84)(H,73,85)(H,74,83)(H,77,87)(H,78,86)/t35-,36+,51-/m0/s1" 
A1ANM InChIKey         InChI                1.06  IEXYZXCDEBBCLL-YGQKNTHVSA-N                                                                                                                                                                                                                                                                                                                                                                                                                                          
A1ANM SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CN(C[C@H](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6[nH]cc(C(=O)N[C@@H](CC(N)=O)c7ccc(F)c(Cl)c7)c6c8ccc(Cl)cc8F"                                                                                                                                                                                                                                                                                         
A1ANM SMILES           CACTVS               3.385 "C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6[nH]cc(C(=O)N[CH](CC(N)=O)c7ccc(F)c(Cl)c7)c6c8ccc(Cl)cc8F"                                                                                                                                                                                                                                                                                              
A1ANM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6c(c(c[nH]6)C(=O)N[C@@H](CC(=O)N)c7ccc(c(c7)Cl)F)c8ccc(cc8F)Cl"                                                                                                                                                                                                                                                                                      
A1ANM SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6c(c(c[nH]6)C(=O)NC(CC(=O)N)c7ccc(c(c7)Cl)F)c8ccc(cc8F)Cl"                                                                                                                                                                                                                                                                                                     
# 
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 
A1ANM "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(1P)-5'-[(17-{(4P)-4-[(2P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-1H-pyrazol-1-yl}-16-oxo-3,6,9,12-tetraoxa-15-azaheptadecan-1-yl)carbamoyl]-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide"                                      
A1ANM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[5-[5-[2-[2-[2-[2-[2-[2-[4-[4-[[(1~{S})-3-azanyl-1-(3-chloranyl-4-fluoranyl-phenyl)-3-oxidanylidene-propyl]carbamoyl]-3-(4-chloranyl-2-fluoranyl-phenyl)-1~{H}-pyrrol-2-yl]pyrazol-1-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-fluoranyl-phenyl]-2-[(3~{S},5~{R})-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxidanylidene-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ANM 
_pdbx_chem_comp_synonyms.name         OICR-40407 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "compound code name" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ANM "Create component" 2024-04-15 RCSB 
A1ANM "Modify synonyms"  2024-04-16 RCSB 
A1ANM "Initial release"  2024-11-06 RCSB 
# 
