data_A1CMG
# 
_chem_comp.id                                    A1CMG 
_chem_comp.name                                  "17-chloranyl-33-fluoranyl-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H43 Cl F N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-05 
_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                        760.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CMG 
_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        9PQ7 
_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 
A1CMG C1   C1  C  0 1 N N N N N N 5.920  5.786  26.541 7.393   6.464  -2.144 C1   A1CMG 1  
A1CMG C3   C2  C  0 1 N N N N N N 8.182  4.967  26.741 5.486   5.062  -2.523 C3   A1CMG 2  
A1CMG C4   C3  C  0 1 N N N N N N 9.285  4.937  27.798 5.058   3.596  -2.621 C4   A1CMG 3  
A1CMG C6   C4  C  0 1 N N N N N N 11.151 6.178  28.561 4.859   1.584  -1.334 C6   A1CMG 4  
A1CMG C7   C5  C  0 1 N N N N N N 11.756 7.548  28.571 5.086   1.013  0.067  C7   A1CMG 5  
A1CMG C11  C6  C  0 1 N N N N N N 14.896 8.027  24.795 5.474   -3.957 -0.346 C11  A1CMG 6  
A1CMG C12  C7  C  0 1 Y N N N N N 12.449 8.914  25.285 3.579   -2.283 0.259  C12  A1CMG 7  
A1CMG C16  C8  C  0 1 N N N N N N 10.344 12.167 26.117 2.316   2.631  1.310  C16  A1CMG 8  
A1CMG C17  C9  C  0 1 Y N N N N N 9.117  12.266 25.253 0.970   3.163  1.722  C17  A1CMG 9  
A1CMG C18  C10 C  0 1 Y N N N N N 8.926  11.937 23.891 -0.262  2.540  1.496  C18  A1CMG 10 
A1CMG C19  C11 C  0 1 Y N N N N N 7.602  12.244 23.618 -1.233  3.337  2.002  C19  A1CMG 11 
A1CMG C21  C12 C  0 1 N N N N N N 6.698  13.371 21.478 -3.190  3.099  0.520  C21  A1CMG 12 
A1CMG C23  C13 C  0 1 Y N N N N N 7.534  12.900 19.145 -5.533  2.548  -0.036 C23  A1CMG 13 
A1CMG C24  C14 C  0 1 Y N N N N N 8.583  12.829 18.196 -6.573  1.628  -0.251 C24  A1CMG 14 
A1CMG C30  C15 C  0 1 Y N N N N N 9.911  13.259 18.570 -6.315  0.241  -0.120 C30  A1CMG 15 
A1CMG C31  C16 C  0 1 Y N N N N N 10.119 13.754 19.889 -5.017  -0.191 0.228  C31  A1CMG 16 
A1CMG C32  C17 C  0 1 Y N N N N N 9.039  13.806 20.795 -4.034  0.737  0.430  C32  A1CMG 17 
A1CMG C34  C18 C  0 1 N N N N N N 11.626 14.688 21.491 -3.664  -2.044 -0.403 C34  A1CMG 18 
A1CMG C35  C19 C  0 1 N N N N N N 13.086 14.993 21.635 -2.983  -3.157 0.394  C35  A1CMG 19 
A1CMG C36  C20 C  0 1 N N N N N N 13.914 13.717 21.634 -2.239  -4.087 -0.569 C36  A1CMG 20 
A1CMG C38  C21 C  0 1 Y N N N N N 12.905 11.662 22.628 0.187   -3.965 0.097  C38  A1CMG 21 
A1CMG C39  C22 C  0 1 Y N N N N N 12.139 11.184 21.568 0.308   -4.905 1.118  C39  A1CMG 22 
A1CMG C40  C23 C  0 1 Y N N N N N 11.456 9.982  21.756 1.483   -4.994 1.827  C40  A1CMG 23 
A1CMG O2   O1  O  0 1 N N N N N N 7.195  5.865  27.216 6.888   5.132  -2.255 O2   A1CMG 24 
A1CMG O5   O2  O  0 1 N N N N N N 9.974  6.196  27.774 5.232   2.964  -1.352 O5   A1CMG 25 
A1CMG N8   N1  N  0 1 Y N N N N N 12.237 7.970  27.258 4.704   -0.401 0.086  N8   A1CMG 26 
A1CMG N9   N2  N  0 1 Y N N N N N 13.480 7.631  26.799 5.572   -1.466 -0.198 N9   A1CMG 27 
A1CMG C10  C24 C  0 1 Y N N N N N 13.641 8.185  25.619 4.901   -2.581 -0.099 C10  A1CMG 28 
A1CMG C13  C25 C  0 1 Y N N N N N 11.615 8.758  26.346 3.489   -0.911 0.362  C13  A1CMG 29 
A1CMG C14  C26 C  0 1 N N N N N N 10.201 9.289  26.503 2.241   -0.144 0.708  C14  A1CMG 30 
A1CMG S15  S1  S  0 1 N N N N N N 10.154 10.876 27.424 2.575   1.002  2.073  S15  A1CMG 31 
A1CMG C20  C27 C  0 1 N N N N N N 6.854  12.067 22.306 -2.708  3.028  1.971  C20  A1CMG 32 
A1CMG C22  C28 C  0 1 Y N N N N N 7.779  13.345 20.424 -4.292  2.097  0.295  C22  A1CMG 33 
A1CMG C25  C29 C  0 1 Y N N N N N 8.386  12.324 16.881 -7.864  2.062  -0.590 C25  A1CMG 34 
A1CMG C26  C30 C  0 1 Y N N N N N 9.447  12.241 16.011 -8.852  1.142  -0.791 C26  A1CMG 35 
A1CMG F27  F1  F  0 1 N N N N N N 9.271  11.738 14.776 -10.094 1.556  -1.117 F27  A1CMG 36 
A1CMG C28  C31 C  0 1 Y N N N N N 10.737 12.640 16.361 -8.597  -0.225 -0.664 C28  A1CMG 37 
A1CMG C29  C32 C  0 1 Y N N N N N 10.971 13.179 17.599 -7.353  -0.677 -0.336 C29  A1CMG 38 
A1CMG O33  O3  O  0 1 N N N N N N 11.364 14.166 20.198 -4.752  -1.516 0.356  O33  A1CMG 39 
A1CMG N37  N3  N  0 1 Y N N N N N 13.650 12.793 22.728 -0.861  -3.625 -0.732 N37  A1CMG 40 
A1CMG C41  C33 C  0 1 Y N N N N N 11.547 9.271  22.956 2.543   -4.146 1.546  C41  A1CMG 41 
A1CMG CL42 CL1 CL 0 0 N N N N N N 10.650 7.794  23.087 3.993   -4.267 2.498  CL42 A1CMG 42 
A1CMG C43  C34 C  0 1 Y N N N N N 12.303 9.712  24.033 2.465   -3.217 0.526  C43  A1CMG 43 
A1CMG C44  C35 C  0 1 Y N N N N N 13.012 10.946 23.855 1.298   -3.182 -0.277 C44  A1CMG 44 
A1CMG C45  C36 C  0 1 Y N N N N N 13.867 11.716 24.704 0.940   -2.526 -1.474 C45  A1CMG 45 
A1CMG C46  C37 C  0 1 N N N N N N 14.256 11.426 26.152 1.820   -1.675 -2.353 C46  A1CMG 46 
A1CMG C47  C38 C  0 1 Y N N N N N 14.238 12.835 23.964 -0.375  -2.801 -1.726 C47  A1CMG 47 
A1CMG C48  C39 C  0 1 N N N N N N 15.077 13.952 24.419 -1.127  -2.287 -2.874 C48  A1CMG 48 
A1CMG O49  O4  O  0 1 N N N N N N 14.768 15.119 24.174 -0.580  -1.566 -3.685 O49  A1CMG 49 
A1CMG O50  O5  O  0 1 N N N N N N 16.123 13.772 25.157 -2.426  -2.615 -3.031 O50  A1CMG 50 
A1CMG N51  N4  N  0 1 Y N N N N N 7.043  12.689 24.752 -0.638  4.427  2.529  N51  A1CMG 51 
A1CMG C52  C40 C  0 1 N N N N N N 5.665  13.128 24.929 -1.309  5.553  3.183  C52  A1CMG 52 
A1CMG N53  N5  N  0 1 Y N N N N N 7.996  12.718 25.758 0.745   4.292  2.344  N53  A1CMG 53 
A1CMG H1   H1  H  0 1 N N N N N N 5.226  6.518  26.980 7.217   6.998  -3.078 H1   A1CMG 54 
A1CMG H2   H2  H  0 1 N N N N N N 6.057  6.006  25.472 6.883   6.979  -1.329 H2   A1CMG 55 
A1CMG H3   H3  H  0 1 N N N N N N 5.506  4.774  26.657 8.463   6.431  -1.940 H3   A1CMG 56 
A1CMG H4   H4  H  0 1 N N N N N N 7.752  3.963  26.612 5.271   5.567  -3.465 H4   A1CMG 57 
A1CMG H5   H5  H  0 1 N N N N N N 8.586  5.319  25.780 4.937   5.548  -1.717 H5   A1CMG 58 
A1CMG H6   H6  H  0 1 N N N N N N 8.842  4.775  28.792 4.010   3.543  -2.913 H6   A1CMG 59 
A1CMG H7   H7  H  0 1 N N N N N N 9.991  4.124  27.575 5.670   3.088  -3.367 H7   A1CMG 60 
A1CMG H8   H8  H  0 1 N N N N N N 10.902 5.878  29.590 5.466   1.035  -2.053 H8   A1CMG 61 
A1CMG H9   H9  H  0 1 N N N N N N 11.868 5.462  28.134 3.806   1.489  -1.599 H9   A1CMG 62 
A1CMG H10  H10 H  0 1 N N N N N N 12.603 7.552  29.272 6.139   1.108  0.333  H10  A1CMG 63 
A1CMG H11  H11 H  0 1 N N N N N N 10.995 8.265  28.912 4.478   1.563  0.786  H11  A1CMG 64 
A1CMG H12  H12 H  0 1 N N N N N N 15.614 7.395  25.337 5.359   -4.215 -1.399 H12  A1CMG 65 
A1CMG H13  H13 H  0 1 N N N N N N 14.646 7.556  23.833 6.532   -3.962 -0.084 H13  A1CMG 66 
A1CMG H14  H14 H  0 1 N N N N N N 15.342 9.016  24.614 4.944   -4.686 0.267  H14  A1CMG 67 
A1CMG H15  H15 H  0 1 N N N N N N 11.206 11.910 25.484 2.345   2.526  0.223  H15  A1CMG 68 
A1CMG H16  H16 H  0 1 N N N N N N 10.520 13.140 26.599 3.099   3.315  1.633  H16  A1CMG 69 
A1CMG H17  H17 H  0 1 N N N N N N 9.658  11.532 23.207 -0.407  1.594  0.999  H17  A1CMG 70 
A1CMG H18  H18 H  0 1 N N N N N N 6.822  14.250 22.127 -3.566  4.100  0.312  H18  A1CMG 71 
A1CMG H19  H19 H  0 1 N N N N N N 5.706  13.403 21.004 -2.358  2.879  -0.147 H19  A1CMG 72 
A1CMG H20  H20 H  0 1 N N N N N N 6.535  12.603 18.863 -5.717  3.607  -0.136 H20  A1CMG 73 
A1CMG H21  H21 H  0 1 N N N N N N 9.191  14.207 21.786 -3.040  0.410  0.705  H21  A1CMG 74 
A1CMG H22  H22 H  0 1 N N N N N N 11.045 15.611 21.636 -2.945  -1.251 -0.610 H22  A1CMG 75 
A1CMG H23  H23 H  0 1 N N N N N N 11.332 13.947 22.249 -4.037  -2.448 -1.345 H23  A1CMG 76 
A1CMG H24  H24 H  0 1 N N N N N N 13.405 15.629 20.796 -2.274  -2.725 1.101  H24  A1CMG 77 
A1CMG H25  H25 H  0 1 N N N N N N 13.250 15.527 22.583 -3.736  -3.726 0.941  H25  A1CMG 78 
A1CMG H26  H26 H  0 1 N N N N N N 13.718 13.188 20.690 -2.238  -5.099 -0.159 H26  A1CMG 79 
A1CMG H27  H27 H  0 1 N N N N N N 14.975 14.003 21.681 -2.749  -4.098 -1.530 H27  A1CMG 80 
A1CMG H28  H28 H  0 1 N N N N N N 12.076 11.724 20.635 -0.516  -5.564 1.345  H28  A1CMG 81 
A1CMG H29  H29 H  0 1 N N N N N N 10.843 9.592  20.957 1.589   -5.736 2.606  H29  A1CMG 82 
A1CMG H30  H30 H  0 1 N N N N N N 9.769  9.446  25.504 1.901   0.419  -0.162 H30  A1CMG 83 
A1CMG H31  H31 H  0 1 N N N N N N 9.602  8.545  27.049 1.456   -0.842 1.009  H31  A1CMG 84 
A1CMG H32  H32 H  0 1 N N N N N N 5.849  11.680 22.532 -2.882  2.027  2.367  H32  A1CMG 85 
A1CMG H33  H33 H  0 1 N N N N N N 7.400  11.334 21.694 -3.260  3.750  2.570  H33  A1CMG 86 
A1CMG H34  H34 H  0 1 N N N N N N 7.403  12.006 16.566 -8.077  3.116  -0.695 H34  A1CMG 87 
A1CMG H35  H35 H  0 1 N N N N N N 11.549 12.524 15.658 -9.393  -0.937 -0.826 H35  A1CMG 88 
A1CMG H36  H36 H  0 1 N N N N N N 11.956 13.546 17.848 -7.171  -1.735 -0.242 H36  A1CMG 89 
A1CMG H37  H37 H  0 1 N N N N N N 15.184 10.835 26.172 2.301   -2.303 -3.102 H37  A1CMG 90 
A1CMG H38  H38 H  0 1 N N N N N N 14.414 12.375 26.686 1.214   -0.917 -2.849 H38  A1CMG 91 
A1CMG H39  H39 H  0 1 N N N N N N 13.450 10.860 26.642 2.582   -1.189 -1.743 H39  A1CMG 92 
A1CMG H40  H40 H  0 1 N N N N N N 16.492 14.614 25.395 -2.880  -2.252 -3.803 H40  A1CMG 93 
A1CMG H41  H41 H  0 1 N N N N N N 5.520  13.474 25.963 -1.398  5.353  4.250  H41  A1CMG 94 
A1CMG H42  H42 H  0 1 N N N N N N 5.451  13.953 24.233 -0.725  6.461  3.031  H42  A1CMG 95 
A1CMG H43  H43 H  0 1 N N N N N N 4.984  12.289 24.724 -2.302  5.683  2.753  H43  A1CMG 96 
# 
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 
A1CMG F27 C26  SING N N 1   
A1CMG C26 C28  SING Y N 2   
A1CMG C26 C25  DOUB Y N 3   
A1CMG C28 C29  DOUB Y N 4   
A1CMG C25 C24  SING Y N 5   
A1CMG C29 C30  SING Y N 6   
A1CMG C24 C30  DOUB Y N 7   
A1CMG C24 C23  SING Y N 8   
A1CMG C30 C31  SING Y N 9   
A1CMG C23 C22  DOUB Y N 10  
A1CMG C31 O33  SING N N 11  
A1CMG C31 C32  DOUB Y N 12  
A1CMG O33 C34  SING N N 13  
A1CMG C22 C32  SING Y N 14  
A1CMG C22 C21  SING N N 15  
A1CMG C21 C20  SING N N 16  
A1CMG C34 C35  SING N N 17  
A1CMG C39 C40  DOUB Y N 18  
A1CMG C39 C38  SING Y N 19  
A1CMG C36 C35  SING N N 20  
A1CMG C36 N37  SING N N 21  
A1CMG C40 C41  SING Y N 22  
A1CMG C20 C19  SING N N 23  
A1CMG C38 N37  SING Y N 24  
A1CMG C38 C44  DOUB Y N 25  
A1CMG N37 C47  SING Y N 26  
A1CMG C41 CL42 SING N N 27  
A1CMG C41 C43  DOUB Y N 28  
A1CMG C19 C18  DOUB Y N 29  
A1CMG C19 N51  SING Y N 30  
A1CMG C44 C43  SING Y N 31  
A1CMG C44 C45  SING Y N 32  
A1CMG C18 C17  SING Y N 33  
A1CMG C47 C48  SING N N 34  
A1CMG C47 C45  DOUB Y N 35  
A1CMG C43 C12  SING N N 36  
A1CMG O49 C48  DOUB N N 37  
A1CMG C48 O50  SING N N 38  
A1CMG C45 C46  SING N N 39  
A1CMG N51 C52  SING N N 40  
A1CMG N51 N53  SING Y N 41  
A1CMG C11 C10  SING N N 42  
A1CMG C17 N53  DOUB Y N 43  
A1CMG C17 C16  SING N N 44  
A1CMG C12 C10  SING Y N 45  
A1CMG C12 C13  DOUB Y N 46  
A1CMG C10 N9   DOUB Y N 47  
A1CMG C16 S15  SING N N 48  
A1CMG C13 C14  SING N N 49  
A1CMG C13 N8   SING Y N 50  
A1CMG C14 S15  SING N N 51  
A1CMG C1  O2   SING N N 52  
A1CMG C3  O2   SING N N 53  
A1CMG C3  C4   SING N N 54  
A1CMG N9  N8   SING Y N 55  
A1CMG N8  C7   SING N N 56  
A1CMG O5  C4   SING N N 57  
A1CMG O5  C6   SING N N 58  
A1CMG C6  C7   SING N N 59  
A1CMG C1  H1   SING N N 60  
A1CMG C1  H2   SING N N 61  
A1CMG C1  H3   SING N N 62  
A1CMG C3  H4   SING N N 63  
A1CMG C3  H5   SING N N 64  
A1CMG C4  H6   SING N N 65  
A1CMG C4  H7   SING N N 66  
A1CMG C6  H8   SING N N 67  
A1CMG C6  H9   SING N N 68  
A1CMG C7  H10  SING N N 69  
A1CMG C7  H11  SING N N 70  
A1CMG C11 H12  SING N N 71  
A1CMG C11 H13  SING N N 72  
A1CMG C11 H14  SING N N 73  
A1CMG C16 H15  SING N N 74  
A1CMG C16 H16  SING N N 75  
A1CMG C18 H17  SING N N 76  
A1CMG C21 H18  SING N N 77  
A1CMG C21 H19  SING N N 78  
A1CMG C23 H20  SING N N 79  
A1CMG C32 H21  SING N N 80  
A1CMG C34 H22  SING N N 81  
A1CMG C34 H23  SING N N 82  
A1CMG C35 H24  SING N N 83  
A1CMG C35 H25  SING N N 84  
A1CMG C36 H26  SING N N 85  
A1CMG C36 H27  SING N N 86  
A1CMG C39 H28  SING N N 87  
A1CMG C40 H29  SING N N 88  
A1CMG C14 H30  SING N N 89  
A1CMG C14 H31  SING N N 90  
A1CMG C20 H32  SING N N 91  
A1CMG C20 H33  SING N N 92  
A1CMG C25 H34  SING N N 93  
A1CMG C28 H35  SING N N 94  
A1CMG C29 H36  SING N N 95  
A1CMG C46 H37  SING N N 96  
A1CMG C46 H38  SING N N 97  
A1CMG C46 H39  SING N N 98  
A1CMG O50 H40  SING N N 99  
A1CMG C52 H41  SING N N 100 
A1CMG C52 H42  SING N N 101 
A1CMG C52 H43  SING N N 102 
# 
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 
A1CMG SMILES           ACDLabs              14.52   "O=C(O)c1c(C)c2c3c4c(CSCc5nn(C)c(CCc6cc7cc(F)ccc7c(OCCCn1c2ccc3Cl)c6)c5)n(CCOCCOC)nc4C"                                                                                                                                                                  
A1CMG InChI            InChI                1.06    "InChI=1S/C40H43ClFN5O5S/c1-24-36-33-11-10-32(41)38(36)37-25(2)43-47(13-15-51-17-16-50-4)34(37)23-53-22-29-21-30(45(3)44-29)8-6-26-18-27-20-28(42)7-9-31(27)35(19-26)52-14-5-12-46(33)39(24)40(48)49/h7,9-11,18-21H,5-6,8,12-17,22-23H2,1-4H3,(H,48,49)" 
A1CMG InChIKey         InChI                1.06    LUVOYGUFQRWXGQ-UHFFFAOYSA-N                                                                                                                                                                                                                              
A1CMG SMILES_CANONICAL CACTVS               3.385   "COCCOCCn1nc(C)c2c1CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c2c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3"                                                                                                                                                                  
A1CMG SMILES           CACTVS               3.385   "COCCOCCn1nc(C)c2c1CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c2c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3"                                                                                                                                                                  
A1CMG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c2c3ccc(c2-c4c(nn(c4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)CCOCCOC)C)Cl"                                                                                                                                                                 
A1CMG SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c2c3ccc(c2-c4c(nn(c4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)CCOCCOC)C)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 
A1CMG "SYSTEMATIC NAME" ACDLabs              14.52   "(15P,24S)-17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentaazaheptacyclo[27.7.1.1~4,7~.0~11,15~.0~16,21~.0~20,24~.0~30,35~]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid (non-preferred name)" 
A1CMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "17-chloranyl-33-fluoranyl-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid"                      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CMG "Create component" 2025-08-05 RCSB 
A1CMG "Modify name"      2025-08-14 RCSB 
A1CMG "Initial release"  2025-10-08 RCSB 
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