data_A1CL3
# 
_chem_comp.id                                    A1CL3 
_chem_comp.name                                  "7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-(2-methoxyethyl)-5-methyl-1H-indole-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H45 Cl2 N5 O5" 
_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                    2025-09-12 
_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                        770.743 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CL3 
_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        9PW6 
_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 
A1CL3 C14  C1  C  0 1 N N R N N N 32.210 17.320 70.788 3.252   0.264  -0.807 C14  A1CL3 1  
A1CL3 C11  C2  C  0 1 Y N N N N N 32.568 15.474 69.243 0.915   0.412  0.062  C11  A1CL3 2  
A1CL3 C10  C3  C  0 1 N N N N N N 33.353 14.673 65.170 -3.702  1.298  0.291  C10  A1CL3 3  
A1CL3 C12  C4  C  0 1 N N N N N N 33.526 14.827 70.118 0.641   -0.959 -0.404 C12  A1CL3 4  
A1CL3 C13  C5  C  0 1 N N N N N N 32.386 16.226 71.868 3.077   -1.237 -0.583 C13  A1CL3 5  
A1CL3 C01  C6  C  0 1 Y N N N N N 30.958 16.956 68.587 2.163   2.227  0.422  C01  A1CL3 6  
A1CL3 C02  C7  C  0 1 Y N N N N N 30.066 18.053 68.436 3.152   3.219  0.530  C02  A1CL3 7  
A1CL3 C03  C8  C  0 1 Y N N N N N 29.258 18.048 67.268 2.783   4.411  1.154  C03  A1CL3 8  
A1CL3 C04  C9  C  0 1 Y N N N N N 29.333 17.040 66.305 1.506   4.617  1.650  C04  A1CL3 9  
A1CL3 C05  C10 C  0 1 Y N N N N N 30.221 15.978 66.479 0.523   3.665  1.560  C05  A1CL3 10 
A1CL3 C06  C11 C  0 1 Y N N N N N 31.047 15.931 67.625 0.859   2.452  0.939  C06  A1CL3 11 
A1CL3 C07  C12 C  0 1 Y N N N N N 32.039 14.991 68.062 0.106   1.290  0.692  C07  A1CL3 12 
A1CL3 C08  C13 C  0 1 N N N N N N 32.460 13.744 67.349 -1.337  1.066  1.063  C08  A1CL3 13 
A1CL3 C09  C14 C  0 1 N N N N N N 33.700 13.999 66.499 -2.236  1.526  -0.086 C09  A1CL3 14 
A1CL3 C15  C15 C  0 1 N N N N N N 33.427 18.199 70.474 3.192   0.567  -2.306 C15  A1CL3 15 
A1CL3 C16  C16 C  0 1 Y N N N N N 30.955 15.058 60.839 -8.613  1.321  -0.254 C16  A1CL3 16 
A1CL3 C17  C17 C  0 1 Y N N N N N 31.708 15.950 61.619 -8.120  1.855  -1.431 C17  A1CL3 17 
A1CL3 C18  C18 C  0 1 N N N N N N 32.054 17.347 61.150 -9.069  2.286  -2.518 C18  A1CL3 18 
A1CL3 C19  C19 C  0 1 Y N N N N N 32.131 15.510 62.882 -6.757  1.992  -1.609 C19  A1CL3 19 
A1CL3 C20  C20 C  0 1 Y N N N N N 31.825 14.225 63.349 -5.883  1.595  -0.608 C20  A1CL3 20 
A1CL3 C21  C21 C  0 1 Y N N N N N 31.075 13.346 62.565 -6.380  1.059  0.572  C21  A1CL3 21 
A1CL3 C22  C22 C  0 1 Y N N N N N 30.636 13.763 61.301 -7.744  0.923  0.747  C22  A1CL3 22 
A1CL3 C23  C23 C  0 1 N N N N N N 29.836 12.824 60.446 -8.284  0.342  2.028  C23  A1CL3 23 
A1CL3 C24  C24 C  0 1 Y N N N N N 35.073 12.603 74.272 1.059   -5.285 -2.850 C24  A1CL3 24 
A1CL3 C25  C25 C  0 1 Y N N N N N 35.907 13.623 73.786 1.175   -5.293 -1.452 C25  A1CL3 25 
A1CL3 C26  C26 C  0 1 Y N N N N N 35.460 14.580 72.855 1.393   -4.086 -0.763 C26  A1CL3 26 
A1CL3 C27  C27 C  0 1 Y N N N N N 34.141 14.525 72.409 1.491   -2.892 -1.485 C27  A1CL3 27 
A1CL3 C28  C28 C  0 1 Y N N N N N 33.346 13.455 72.907 1.372   -2.913 -2.863 C28  A1CL3 28 
A1CL3 C29  C29 C  0 1 Y N N N N N 33.765 12.512 73.832 1.164   -4.109 -3.535 C29  A1CL3 29 
A1CL3 C30  C30 C  0 1 N N N N N N 36.480 16.565 71.686 1.685   -3.416 1.656  C30  A1CL3 30 
A1CL3 C31  C31 C  0 1 Y N N N N N 37.629 15.019 73.358 1.299   -5.745 0.740  C31  A1CL3 31 
A1CL3 C32  C32 C  0 1 Y N N N N N 37.244 13.905 74.084 1.120   -6.320 -0.480 C32  A1CL3 32 
A1CL3 C33  C33 C  0 1 Y N N N N N 29.280 19.104 70.682 5.584   2.370  0.675  C33  A1CL3 33 
A1CL3 C34  C34 C  0 1 N N N N N N 28.568 17.959 71.303 5.524   1.777  2.059  C34  A1CL3 34 
A1CL3 C35  C35 C  0 1 Y N N N N N 29.938 19.121 69.420 4.524   3.009  0.004  C35  A1CL3 35 
A1CL3 C36  C36 C  0 1 Y N N N N N 30.449 20.399 69.302 4.987   3.401  -1.219 C36  A1CL3 36 
A1CL3 C37  C37 C  0 1 N N N N N N 31.233 21.060 68.232 4.199   4.125  -2.279 C37  A1CL3 37 
A1CL3 C38  C38 C  0 1 N N N N N N 30.384 22.421 70.792 7.164   3.243  -2.452 C38  A1CL3 38 
A1CL3 C39  C39 C  0 1 N N N N N N 38.945 15.593 73.391 1.313   -6.458 2.024  C39  A1CL3 39 
A1CL3 C40  C40 C  0 1 N N N N N N 36.285 17.894 72.450 0.336   -2.891 2.151  C40  A1CL3 40 
A1CL3 C41  C41 C  0 1 N N N N N N 35.144 18.387 74.522 -0.654  -1.393 3.738  C41  A1CL3 41 
A1CL3 C42  C42 C  0 1 N N N N N N 32.850 11.433 74.332 1.038   -4.109 -5.037 C42  A1CL3 42 
A1CL3 N01  N1  N  0 1 N N N N N N 33.379 15.232 71.465 1.708   -1.682 -0.816 N01  A1CL3 43 
A1CL3 N02  N2  N  0 1 Y N N N N N 31.868 16.617 69.565 2.177   0.986  -0.117 N02  A1CL3 44 
A1CL3 N03  N3  N  0 1 Y N N N N N 36.527 15.419 72.591 1.466   -4.384 0.577  N03  A1CL3 45 
A1CL3 N04  N4  N  0 1 Y N N N N N 29.371 20.285 71.313 6.629   2.385  -0.109 N04  A1CL3 46 
A1CL3 N05  N5  N  0 1 Y N N N N N 30.083 21.049 70.454 6.279   3.022  -1.306 N05  A1CL3 47 
A1CL3 O01  O1  O  0 1 N N N N N N 32.288 13.920 64.595 -4.542  1.729  -0.782 O01  A1CL3 48 
A1CL3 O02  O2  O  0 1 N N N N N N 34.331 13.970 69.737 -0.486  -1.417 -0.417 O02  A1CL3 49 
A1CL3 O03  O3  O  0 1 N N N N N N 39.825 15.251 74.185 1.500   -5.776 3.172  O03  A1CL3 50 
A1CL3 O04  O4  O  0 1 N N N N N N 39.140 16.506 72.417 1.155   -7.663 2.052  O04  A1CL3 51 
A1CL3 O05  O5  O  0 1 N N N N N N 35.078 17.959 73.192 0.549   -1.948 3.202  O05  A1CL3 52 
A1CL3 CL01 CL1 CL 0 0 N N N N N N 28.118 19.325 66.981 3.962   5.674  1.316  CL01 A1CL3 53 
A1CL3 CL02 CL2 CL 0 0 N N N N N N 30.403 15.523 59.263 -10.327 1.155  -0.028 CL02 A1CL3 54 
A1CL3 H1   H1  H  0 1 N N N N N N 31.375 17.971 71.086 4.216   0.581  -0.410 H1   A1CL3 55 
A1CL3 H2   H2  H  0 1 N N N N N N 34.227 14.666 64.502 -3.868  0.238  0.479  H2   A1CL3 56 
A1CL3 H3   H3  H  0 1 N N N N N N 33.033 15.711 65.343 -3.939  1.869  1.189  H3   A1CL3 57 
A1CL3 H4   H4  H  0 1 N N N N N N 32.713 16.699 72.806 3.742   -1.774 -1.259 H4   A1CL3 58 
A1CL3 H5   H5  H  0 1 N N N N N N 31.421 15.723 72.028 3.352   -1.474 0.445  H5   A1CL3 59 
A1CL3 H6   H6  H  0 1 N N N N N N 28.705 17.082 65.427 1.277   5.561  2.123  H6   A1CL3 60 
A1CL3 H7   H7  H  0 1 N N N N N N 30.277 15.193 65.739 -0.468  3.842  1.951  H7   A1CL3 61 
A1CL3 H8   H8  H  0 1 N N N N N N 31.640 13.406 66.698 -1.503  0.005  1.252  H8   A1CL3 62 
A1CL3 H9   H9  H  0 1 N N N N N N 32.685 12.963 68.090 -1.574  1.636  1.961  H9   A1CL3 63 
A1CL3 H10  H10 H  0 1 N N N N N N 34.193 13.038 66.292 -1.999  0.956  -0.984 H10  A1CL3 64 
A1CL3 H11  H11 H  0 1 N N N N N N 34.387 14.650 67.059 -2.070  2.587  -0.274 H11  A1CL3 65 
A1CL3 H12  H12 H  0 1 N N N N N N 33.723 18.753 71.377 2.265   0.170  -2.720 H12  A1CL3 66 
A1CL3 H13  H13 H  0 1 N N N N N N 34.262 17.564 70.144 3.226   1.645  -2.460 H13  A1CL3 67 
A1CL3 H14  H14 H  0 1 N N N N N N 33.169 18.910 69.676 4.042   0.101  -2.805 H14  A1CL3 68 
A1CL3 H15  H15 H  0 1 N N N N N N 31.263 18.045 61.460 -9.339  3.332  -2.371 H15  A1CL3 69 
A1CL3 H16  H16 H  0 1 N N N N N N 33.011 17.657 61.595 -8.587  2.169  -3.489 H16  A1CL3 70 
A1CL3 H17  H17 H  0 1 N N N N N N 32.140 17.355 60.053 -9.968  1.670  -2.482 H17  A1CL3 71 
A1CL3 H18  H18 H  0 1 N N N N N N 32.705 16.177 63.508 -6.372  2.409  -2.528 H18  A1CL3 72 
A1CL3 H19  H19 H  0 1 N N N N N N 30.836 12.357 62.928 -5.701  0.750  1.352  H19  A1CL3 73 
A1CL3 H20  H20 H  0 1 N N N N N N 30.516 12.232 59.816 -8.373  -0.739 1.927  H20  A1CL3 74 
A1CL3 H21  H21 H  0 1 N N N N N N 29.252 12.150 61.090 -7.605  0.576  2.848  H21  A1CL3 75 
A1CL3 H22  H22 H  0 1 N N N N N N 29.154 13.402 59.806 -9.265  0.770  2.235  H22  A1CL3 76 
A1CL3 H23  H23 H  0 1 N N N N N N 35.453 11.890 74.989 0.891   -6.208 -3.384 H23  A1CL3 77 
A1CL3 H24  H24 H  0 1 N N N N N N 32.336 13.371 72.534 1.447   -1.991 -3.421 H24  A1CL3 78 
A1CL3 H25  H25 H  0 1 N N N N N N 35.642 16.431 70.986 2.284   -2.586 1.283  H25  A1CL3 79 
A1CL3 H26  H26 H  0 1 N N N N N N 37.424 16.613 71.124 2.210   -3.902 2.478  H26  A1CL3 80 
A1CL3 H27  H27 H  0 1 N N N N N N 37.870 13.348 74.765 0.964   -7.371 -0.671 H27  A1CL3 81 
A1CL3 H28  H28 H  0 1 N N N N N N 28.175 18.260 72.285 5.709   2.557  2.797  H28  A1CL3 82 
A1CL3 H29  H29 H  0 1 N N N N N N 27.735 17.650 70.654 4.538   1.344  2.227  H29  A1CL3 83 
A1CL3 H30  H30 H  0 1 N N N N N N 29.266 17.118 71.429 6.284   1.000  2.155  H30  A1CL3 84 
A1CL3 H31  H31 H  0 1 N N N N N N 30.548 21.533 67.513 4.300   5.201  -2.136 H31  A1CL3 85 
A1CL3 H32  H32 H  0 1 N N N N N N 31.885 21.827 68.676 4.578   3.852  -3.264 H32  A1CL3 86 
A1CL3 H33  H33 H  0 1 N N N N N N 31.849 20.311 67.713 3.148   3.846  -2.205 H33  A1CL3 87 
A1CL3 H34  H34 H  0 1 N N N N N N 29.955 22.659 71.776 7.675   4.200  -2.336 H34  A1CL3 88 
A1CL3 H35  H35 H  0 1 N N N N N N 31.475 22.560 70.824 7.901   2.442  -2.502 H35  A1CL3 89 
A1CL3 H36  H36 H  0 1 N N N N N N 29.952 23.089 70.032 6.575   3.254  -3.369 H36  A1CL3 90 
A1CL3 H37  H37 H  0 1 N N N N N N 37.127 18.020 73.147 -0.189  -2.406 1.328  H37  A1CL3 91 
A1CL3 H38  H38 H  0 1 N N N N N N 36.287 18.717 71.720 -0.263  -3.722 2.524  H38  A1CL3 92 
A1CL3 H39  H39 H  0 1 N N N N N N 34.135 18.384 74.959 -0.407  -0.687 4.531  H39  A1CL3 93 
A1CL3 H40  H40 H  0 1 N N N N N N 35.793 17.708 75.094 -1.200  -0.877 2.949  H40  A1CL3 94 
A1CL3 H41  H41 H  0 1 N N N N N N 35.556 19.406 74.559 -1.273  -2.193 4.144  H41  A1CL3 95 
A1CL3 H42  H42 H  0 1 N N N N N N 32.933 10.551 73.681 2.023   -4.237 -5.485 H42  A1CL3 96 
A1CL3 H43  H43 H  0 1 N N N N N N 33.134 11.158 75.359 0.388   -4.927 -5.348 H43  A1CL3 97 
A1CL3 H44  H44 H  0 1 N N N N N N 31.813 11.799 74.324 0.611   -3.161 -5.365 H44  A1CL3 98 
A1CL3 H45  H45 H  0 1 N N N N N N 40.626 15.725 73.994 1.502   -6.288 3.992  H45  A1CL3 99 
# 
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 
A1CL3 CL02 C16 SING N N 1   
A1CL3 C23  C22 SING N N 2   
A1CL3 C16  C22 DOUB Y N 3   
A1CL3 C16  C17 SING Y N 4   
A1CL3 C18  C17 SING N N 5   
A1CL3 C22  C21 SING Y N 6   
A1CL3 C17  C19 DOUB Y N 7   
A1CL3 C21  C20 DOUB Y N 8   
A1CL3 C19  C20 SING Y N 9   
A1CL3 C20  O01 SING N N 10  
A1CL3 O01  C10 SING N N 11  
A1CL3 C10  C09 SING N N 12  
A1CL3 C04  C05 DOUB Y N 13  
A1CL3 C04  C03 SING Y N 14  
A1CL3 C05  C06 SING Y N 15  
A1CL3 C09  C08 SING N N 16  
A1CL3 CL01 C03 SING N N 17  
A1CL3 C03  C02 DOUB Y N 18  
A1CL3 C08  C07 SING N N 19  
A1CL3 C06  C07 SING Y N 20  
A1CL3 C06  C01 DOUB Y N 21  
A1CL3 C07  C11 DOUB Y N 22  
A1CL3 C37  C36 SING N N 23  
A1CL3 C02  C01 SING Y N 24  
A1CL3 C02  C35 SING N N 25  
A1CL3 C01  N02 SING Y N 26  
A1CL3 C11  N02 SING Y N 27  
A1CL3 C11  C12 SING N N 28  
A1CL3 C36  C35 DOUB Y N 29  
A1CL3 C36  N05 SING Y N 30  
A1CL3 C35  C33 SING Y N 31  
A1CL3 N02  C14 SING N N 32  
A1CL3 O02  C12 DOUB N N 33  
A1CL3 C12  N01 SING N N 34  
A1CL3 N05  C38 SING N N 35  
A1CL3 N05  N04 SING Y N 36  
A1CL3 C15  C14 SING N N 37  
A1CL3 C33  C34 SING N N 38  
A1CL3 C33  N04 DOUB Y N 39  
A1CL3 C14  C13 SING N N 40  
A1CL3 N01  C13 SING N N 41  
A1CL3 N01  C27 SING N N 42  
A1CL3 C30  C40 SING N N 43  
A1CL3 C30  N03 SING N N 44  
A1CL3 C27  C26 DOUB Y N 45  
A1CL3 C27  C28 SING Y N 46  
A1CL3 O04  C39 DOUB N N 47  
A1CL3 C40  O05 SING N N 48  
A1CL3 N03  C26 SING Y N 49  
A1CL3 N03  C31 SING Y N 50  
A1CL3 C26  C25 SING Y N 51  
A1CL3 C28  C29 DOUB Y N 52  
A1CL3 O05  C41 SING N N 53  
A1CL3 C31  C39 SING N N 54  
A1CL3 C31  C32 DOUB Y N 55  
A1CL3 C39  O03 SING N N 56  
A1CL3 C25  C32 SING Y N 57  
A1CL3 C25  C24 DOUB Y N 58  
A1CL3 C29  C24 SING Y N 59  
A1CL3 C29  C42 SING N N 60  
A1CL3 C14  H1  SING N N 61  
A1CL3 C10  H2  SING N N 62  
A1CL3 C10  H3  SING N N 63  
A1CL3 C13  H4  SING N N 64  
A1CL3 C13  H5  SING N N 65  
A1CL3 C04  H6  SING N N 66  
A1CL3 C05  H7  SING N N 67  
A1CL3 C08  H8  SING N N 68  
A1CL3 C08  H9  SING N N 69  
A1CL3 C09  H10 SING N N 70  
A1CL3 C09  H11 SING N N 71  
A1CL3 C15  H12 SING N N 72  
A1CL3 C15  H13 SING N N 73  
A1CL3 C15  H14 SING N N 74  
A1CL3 C18  H15 SING N N 75  
A1CL3 C18  H16 SING N N 76  
A1CL3 C18  H17 SING N N 77  
A1CL3 C19  H18 SING N N 78  
A1CL3 C21  H19 SING N N 79  
A1CL3 C23  H20 SING N N 80  
A1CL3 C23  H21 SING N N 81  
A1CL3 C23  H22 SING N N 82  
A1CL3 C24  H23 SING N N 83  
A1CL3 C28  H24 SING N N 84  
A1CL3 C30  H25 SING N N 85  
A1CL3 C30  H26 SING N N 86  
A1CL3 C32  H27 SING N N 87  
A1CL3 C34  H28 SING N N 88  
A1CL3 C34  H29 SING N N 89  
A1CL3 C34  H30 SING N N 90  
A1CL3 C37  H31 SING N N 91  
A1CL3 C37  H32 SING N N 92  
A1CL3 C37  H33 SING N N 93  
A1CL3 C38  H34 SING N N 94  
A1CL3 C38  H35 SING N N 95  
A1CL3 C38  H36 SING N N 96  
A1CL3 C40  H37 SING N N 97  
A1CL3 C40  H38 SING N N 98  
A1CL3 C41  H39 SING N N 99  
A1CL3 C41  H40 SING N N 100 
A1CL3 C41  H41 SING N N 101 
A1CL3 C42  H42 SING N N 102 
A1CL3 C42  H43 SING N N 103 
A1CL3 C42  H44 SING N N 104 
A1CL3 O03  H45 SING N N 105 
# 
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 
A1CL3 SMILES           ACDLabs              14.52   "Cc1nn(C)c(C)c1c1c(Cl)ccc2c1n1C(C)CN(c3cc(C)cc4cc(C(=O)O)n(CCOC)c43)C(=O)c1c2CCCOc1cc(C)c(Cl)c(C)c1"                                                                                                                                                                
A1CL3 InChI            InChI                1.06    "InChI=1S/C42H45Cl2N5O5/c1-22-16-28-20-34(42(51)52)47(13-15-53-8)38(28)33(17-22)48-21-25(4)49-39-31(11-12-32(43)36(39)35-26(5)45-46(7)27(35)6)30(40(49)41(48)50)10-9-14-54-29-18-23(2)37(44)24(3)19-29/h11-12,16-20,25H,9-10,13-15,21H2,1-8H3,(H,51,52)/t25-/m1/s1" 
A1CL3 InChIKey         InChI                1.06    ULTJCNHXGCJYCH-RUZDIDTESA-N                                                                                                                                                                                                                                         
A1CL3 SMILES_CANONICAL CACTVS               3.385   "COCCn1c(cc2cc(C)cc(N3C[C@@H](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12)C(O)=O"                                                                                                                                                         
A1CL3 SMILES           CACTVS               3.385   "COCCn1c(cc2cc(C)cc(N3C[CH](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12)C(O)=O"                                                                                                                                                           
A1CL3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2cc(n(c2c(c1)N3C[C@H](n4c5c(ccc(c5c6c(nn(c6C)C)C)Cl)c(c4C3=O)CCCOc7cc(c(c(c7)C)Cl)C)C)CCOC)C(=O)O"                                                                                                                                                            
A1CL3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2cc(n(c2c(c1)N3CC(n4c5c(ccc(c5c6c(nn(c6C)C)C)Cl)c(c4C3=O)CCCOc7cc(c(c(c7)C)Cl)C)C)CCOC)C(=O)O"                                                                                                                                                                
# 
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 
A1CL3 "SYSTEMATIC NAME" ACDLabs              14.52   "7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-(2-methoxyethyl)-5-methyl-1H-indole-2-carboxylic acid"    
A1CL3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-[(4~{R})-7-chloranyl-10-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-4-methyl-1-oxidanylidene-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-(2-methoxyethyl)-5-methyl-indole-2-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 
A1CL3 "Create component" 2025-08-05 RCSB 
A1CL3 "Initial release"  2025-09-17 RCSB 
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