data_A1CL6
# 
_chem_comp.id                                    A1CL6 
_chem_comp.name                                  "(2S,4R,5S,12P,23R)-11-chloro-7-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxo-19-oxa-2,5,15,16,23-pentaazaheptacyclo[21.6.1.1~2,6~.1~5,8~.0~12,31~.0~13,17~.0~26,30~]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C42 H43 Cl2 N5 O7" 
_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                        800.726 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CL6 
_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        9PW7 
_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 
A1CL6 C10  C1  C  0 1 N N N N N N -11.223 52.960 2.058  4.485  -1.003 0.465  C10  A1CL6 1  
A1CL6 C13  C2  C  0 1 N N N N N N -14.220 55.286 7.868  -2.615 0.431  -0.300 C13  A1CL6 2  
A1CL6 C15  C3  C  0 1 N N N N N N -11.749 55.443 7.877  -1.995 -0.630 -2.467 C15  A1CL6 3  
A1CL6 C17  C4  C  0 1 Y N N N N N -8.009  54.121 -0.258 8.950  -0.049 -0.927 C17  A1CL6 4  
A1CL6 C20  C5  C  0 1 Y N N N N N -10.408 53.896 -0.065 6.695  -0.532 -0.275 C20  A1CL6 5  
A1CL6 C21  C6  C  0 1 Y N N N N N -10.574 54.190 -1.418 7.059  -0.429 1.059  C21  A1CL6 6  
A1CL6 C22  C7  C  0 1 Y N N N N N -9.452  54.452 -2.203 8.368  -0.143 1.397  C22  A1CL6 7  
A1CL6 C24  C8  C  0 1 Y N N N N N -12.605 59.157 6.958  -4.395 -3.311 0.280  C24  A1CL6 8  
A1CL6 C26  C9  C  0 1 Y N N N N N -11.469 58.545 6.380  -3.410 -4.118 -0.305 C26  A1CL6 9  
A1CL6 C28  C10 C  0 1 N N N N N N -10.257 59.911 9.435  -6.446 -5.521 -1.718 C28  A1CL6 10 
A1CL6 C01  C11 C  0 1 Y N N N N N -12.243 56.672 4.886  -1.137 -2.966 -0.131 C01  A1CL6 11 
A1CL6 C02  C12 C  0 1 Y N N N N N -11.544 57.884 5.089  -1.932 -4.111 -0.185 C02  A1CL6 12 
A1CL6 C03  C13 C  0 1 Y N N N N N -10.994 58.489 3.962  -1.318 -5.368 -0.086 C03  A1CL6 13 
A1CL6 C04  C14 C  0 1 Y N N N N N -11.100 57.902 2.681  0.054  -5.490 0.069  C04  A1CL6 14 
A1CL6 C05  C15 C  0 1 Y N N N N N -11.775 56.707 2.514  0.830  -4.381 0.215  C05  A1CL6 15 
A1CL6 C06  C16 C  0 1 Y N N N N N -12.357 56.077 3.633  0.235  -3.116 0.199  C06  A1CL6 16 
A1CL6 C07  C17 C  0 1 Y N N N N N -13.086 54.881 3.783  0.744  -1.822 0.489  C07  A1CL6 17 
A1CL6 C08  C18 C  0 1 N N N N N N -13.462 53.932 2.657  2.110  -1.513 1.048  C08  A1CL6 18 
A1CL6 C09  C19 C  0 1 N N N N N N -12.579 52.687 2.702  3.099  -1.316 -0.102 C09  A1CL6 19 
A1CL6 C11  C20 C  0 1 Y N N N N N -13.399 54.747 5.117  -0.215 -0.938 0.174  C11  A1CL6 20 
A1CL6 C12  C21 C  0 1 N N N N N N -14.171 53.752 5.831  -0.245 0.525  0.306  C12  A1CL6 21 
A1CL6 C14  C22 C  0 1 N N R N N N -13.035 56.032 7.252  -2.392 -0.901 -1.012 C14  A1CL6 22 
A1CL6 C16  C23 C  0 1 Y N N N N N -8.169  54.418 -1.625 9.313  0.048  0.405  C16  A1CL6 23 
A1CL6 C18  C24 C  0 1 N N N N N N -6.639  54.074 0.399  9.982  0.159  -2.006 C18  A1CL6 24 
A1CL6 C19  C25 C  0 1 Y N N N N N -9.139  53.860 0.506  7.644  -0.341 -1.269 C19  A1CL6 25 
A1CL6 C23  C26 C  0 1 N N N N N N -9.622  54.773 -3.673 8.766  -0.038 2.846  C23  A1CL6 26 
A1CL6 C25  C27 C  0 1 N N N N N N -14.021 59.201 6.361  -4.224 -2.167 1.250  C25  A1CL6 27 
A1CL6 C27  C28 C  0 1 Y N N N N N -10.437 58.759 7.233  -4.067 -5.013 -1.125 C27  A1CL6 28 
A1CL6 C29  C29 C  0 1 Y N N N N N -17.096 51.534 9.266  -1.146 5.284  -0.748 C29  A1CL6 29 
A1CL6 C30  C30 C  0 1 N N N N N N -18.128 51.001 11.376 -1.450 7.060  -2.299 C30  A1CL6 30 
A1CL6 C31  C31 C  0 1 Y N N N N N -17.626 52.575 8.459  -2.328 4.761  -0.195 C31  A1CL6 31 
A1CL6 C32  C32 C  0 1 Y N N N N N -16.763 53.406 7.755  -2.410 3.401  0.171  C32  A1CL6 32 
A1CL6 C33  C33 C  0 1 Y N N N N N -15.363 53.189 7.861  -1.367 2.557  -0.169 C33  A1CL6 33 
A1CL6 C34  C34 C  0 1 Y N N N N N -14.829 52.186 8.651  -0.211 3.080  -0.757 C34  A1CL6 34 
A1CL6 C35  C35 C  0 1 Y N N N N N -15.715 51.352 9.357  -0.092 4.433  -1.025 C35  A1CL6 35 
A1CL6 C36  C36 C  0 1 N N N N N N -17.087 55.457 6.132  -3.986 2.129  1.714  C36  A1CL6 36 
A1CL6 C37  C37 C  0 1 Y N N N N N -18.908 54.070 7.318  -4.336 4.420  0.725  C37  A1CL6 37 
A1CL6 C38  C38 C  0 1 Y N N N N N -18.934 52.995 8.177  -3.586 5.345  0.075  C38  A1CL6 38 
A1CL6 C39  C39 C  0 1 N N N N N N -20.058 54.787 6.771  -5.717 4.628  1.182  C39  A1CL6 39 
A1CL6 C40  C40 C  0 1 N N N N N N -13.935 50.613 10.891 2.105  3.989  -1.820 C40  A1CL6 40 
A1CL6 C41  C41 C  0 1 N N N N N N -16.104 57.812 6.208  -5.246 -0.030 1.745  C41  A1CL6 41 
A1CL6 C42  C42 C  0 1 N N N N N N -16.955 56.770 6.968  -5.125 1.344  1.073  C42  A1CL6 42 
A1CL6 N01  N1  N  0 1 N N S N N N -14.543 54.052 7.139  -1.390 1.163  -0.032 N01  A1CL6 43 
A1CL6 N02  N2  N  0 1 Y N N N N N -12.908 55.851 5.793  -1.313 -1.632 -0.341 N02  A1CL6 44 
A1CL6 N03  N3  N  0 1 Y N N N N N -12.292 59.704 8.100  -5.570 -3.713 -0.146 N03  A1CL6 45 
A1CL6 N04  N4  N  0 1 Y N N N N N -10.969 59.454 8.262  -5.387 -4.781 -1.026 N04  A1CL6 46 
A1CL6 N05  N5  N  0 1 Y N N N N N -17.549 54.354 7.033  -3.581 3.268  0.888  N05  A1CL6 47 
A1CL6 O01  O1  O  0 1 N N N N N N -11.451 53.614 0.792  5.409  -0.819 -0.609 O01  A1CL6 48 
A1CL6 O02  O2  O  0 1 N N N N N N -14.556 52.694 5.337  0.715  1.147  0.722  O02  A1CL6 49 
A1CL6 O03  O3  O  0 1 N N N N N N -17.973 50.718 9.964  -1.040 6.615  -1.005 O03  A1CL6 50 
A1CL6 O04  O4  O  0 1 N N N N N N -15.144 50.351 10.135 1.058  4.925  -1.560 O04  A1CL6 51 
A1CL6 O05  O5  O  0 1 N N N N N N -20.093 55.514 5.797  -6.309 5.648  0.885  O05  A1CL6 52 
A1CL6 O06  O6  O  0 1 N N N N N N -21.211 54.605 7.380  -6.329 3.687  1.929  O06  A1CL6 53 
A1CL6 O07  O7  O  0 1 N N N N N N -14.980 58.274 7.025  -4.984 -1.049 0.783  O07  A1CL6 54 
A1CL6 CL01 CL1 CL 0 0 N N N N N N -10.132 59.987 4.127  -2.280 -6.812 -0.149 CL01 A1CL6 55 
A1CL6 CL02 CL2 CL 0 0 N N N N N N -6.779  54.748 -2.627 10.957 0.408  0.831  CL02 A1CL6 56 
A1CL6 H1   H1  H  0 1 N N N N N N -10.689 52.012 1.897  4.436  -0.092 1.062  H1   A1CL6 57 
A1CL6 H2   H2  H  0 1 N N N N N N -10.624 53.611 2.712  4.817  -1.831 1.092  H2   A1CL6 58 
A1CL6 H3   H3  H  0 1 N N N N N N -15.100 55.946 7.853  -3.259 1.046  -0.922 H3   A1CL6 59 
A1CL6 H4   H4  H  0 1 N N N N N N -13.973 55.028 8.908  -3.113 0.225  0.644  H4   A1CL6 60 
A1CL6 H5   H5  H  0 1 N N N N N N -11.789 55.551 8.971  -1.077 -0.043 -2.490 H5   A1CL6 61 
A1CL6 H6   H6  H  0 1 N N N N N N -11.670 54.377 7.617  -1.835 -1.577 -2.982 H6   A1CL6 62 
A1CL6 H7   H7  H  0 1 N N N N N N -10.872 55.981 7.487  -2.792 -0.076 -2.964 H7   A1CL6 63 
A1CL6 H8   H8  H  0 1 N N N N N N -11.562 54.214 -1.853 6.321  -0.577 1.834  H8   A1CL6 64 
A1CL6 H9   H9  H  0 1 N N N N N N -10.950 60.450 10.098 -6.764 -6.362 -1.101 H9   A1CL6 65 
A1CL6 H10  H10 H  0 1 N N N N N N -9.836  59.046 9.969  -7.294 -4.860 -1.898 H10  A1CL6 66 
A1CL6 H11  H11 H  0 1 N N N N N N -9.443  60.585 9.130  -6.066 -5.892 -2.670 H11  A1CL6 67 
A1CL6 H12  H12 H  0 1 N N N N N N -10.651 58.389 1.828  0.507  -6.471 0.105  H12  A1CL6 68 
A1CL6 H13  H13 H  0 1 N N N N N N -11.856 56.260 1.534  1.898  -4.479 0.343  H13  A1CL6 69 
A1CL6 H14  H14 H  0 1 N N N N N N -13.324 54.441 1.691  2.061  -0.603 1.645  H14  A1CL6 70 
A1CL6 H15  H15 H  0 1 N N N N N N -14.515 53.635 2.768  2.442  -2.341 1.675  H15  A1CL6 71 
A1CL6 H16  H16 H  0 1 N N N N N N -13.078 51.871 2.159  2.767  -0.489 -0.729 H16  A1CL6 72 
A1CL6 H17  H17 H  0 1 N N N N N N -12.427 52.391 3.750  3.148  -2.227 -0.699 H17  A1CL6 73 
A1CL6 H18  H18 H  0 1 N N N N N N -13.104 57.102 7.500  -3.307 -1.487 -0.992 H18  A1CL6 74 
A1CL6 H19  H19 H  0 1 N N N N N N -6.384  55.071 0.787  10.012 1.212  -2.283 H19  A1CL6 75 
A1CL6 H20  H20 H  0 1 N N N N N N -6.654  53.351 1.228  10.961 -0.147 -1.636 H20  A1CL6 76 
A1CL6 H21  H21 H  0 1 N N N N N N -5.887  53.766 -0.343 9.721  -0.440 -2.879 H21  A1CL6 77 
A1CL6 H22  H22 H  0 1 N N N N N N -9.032  53.626 1.555  7.362  -0.420 -2.308 H22  A1CL6 78 
A1CL6 H23  H23 H  0 1 N N N N N N -9.587  53.842 -4.258 8.645  0.992  3.182  H23  A1CL6 79 
A1CL6 H24  H24 H  0 1 N N N N N N -10.591 55.269 -3.830 8.132  -0.692 3.445  H24  A1CL6 80 
A1CL6 H25  H25 H  0 1 N N N N N N -8.811  55.441 -3.998 9.807  -0.337 2.960  H25  A1CL6 81 
A1CL6 H26  H26 H  0 1 N N N N N N -14.407 60.227 6.457  -4.578 -2.469 2.236  H26  A1CL6 82 
A1CL6 H27  H27 H  0 1 N N N N N N -13.958 58.931 5.297  -3.171 -1.894 1.307  H27  A1CL6 83 
A1CL6 H28  H28 H  0 1 N N N N N N -9.411  58.442 7.115  -3.606 -5.764 -1.749 H28  A1CL6 84 
A1CL6 H29  H29 H  0 1 N N N N N N -18.844 50.292 11.816 -1.314 8.139  -2.372 H29  A1CL6 85 
A1CL6 H30  H30 H  0 1 N N N N N N -17.155 50.899 11.879 -0.848 6.566  -3.062 H30  A1CL6 86 
A1CL6 H31  H31 H  0 1 N N N N N N -18.502 52.027 11.505 -2.501 6.816  -2.452 H31  A1CL6 87 
A1CL6 H32  H32 H  0 1 N N N N N N -13.760 52.047 8.724  0.603  2.415  -1.008 H32  A1CL6 88 
A1CL6 H33  H33 H  0 1 N N N N N N -17.819 55.605 5.324  -4.312 2.503  2.691  H33  A1CL6 89 
A1CL6 H34  H34 H  0 1 N N N N N N -16.110 55.195 5.698  -3.129 1.479  1.880  H34  A1CL6 90 
A1CL6 H35  H35 H  0 1 N N N N N N -19.830 52.542 8.575  -3.890 6.348  -0.190 H35  A1CL6 91 
A1CL6 H36  H36 H  0 1 N N N N N N -13.640 49.706 11.439 2.399  3.504  -0.889 H36  A1CL6 92 
A1CL6 H37  H37 H  0 1 N N N N N N -13.128 50.904 10.202 1.753  3.237  -2.526 H37  A1CL6 93 
A1CL6 H38  H38 H  0 1 N N N N N N -14.119 51.429 11.606 2.963  4.511  -2.244 H38  A1CL6 94 
A1CL6 H39  H39 H  0 1 N N N N N N -15.714 57.354 5.287  -4.535 -0.097 2.568  H39  A1CL6 95 
A1CL6 H40  H40 H  0 1 N N N N N N -16.738 58.673 5.949  -6.256 -0.148 2.144  H40  A1CL6 96 
A1CL6 H41  H41 H  0 1 N N N N N N -17.957 57.185 7.151  -6.068 1.881  1.198  H41  A1CL6 97 
A1CL6 H42  H42 H  0 1 N N N N N N -16.472 56.540 7.929  -4.926 1.205  0.010  H42  A1CL6 98 
A1CL6 H43  H43 H  0 1 N N N N N N -21.889 55.095 6.929  -7.238 3.868  2.206  H43  A1CL6 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 
A1CL6 C23  C22  SING N N 1   
A1CL6 CL02 C16  SING N N 2   
A1CL6 C22  C16  DOUB Y N 3   
A1CL6 C22  C21  SING Y N 4   
A1CL6 C16  C17  SING Y N 5   
A1CL6 C21  C20  DOUB Y N 6   
A1CL6 C17  C18  SING N N 7   
A1CL6 C17  C19  DOUB Y N 8   
A1CL6 C20  C19  SING Y N 9   
A1CL6 C20  O01  SING N N 10  
A1CL6 O01  C10  SING N N 11  
A1CL6 C10  C09  SING N N 12  
A1CL6 C05  C04  DOUB Y N 13  
A1CL6 C05  C06  SING Y N 14  
A1CL6 C08  C09  SING N N 15  
A1CL6 C08  C07  SING N N 16  
A1CL6 C04  C03  SING Y N 17  
A1CL6 C06  C07  SING Y N 18  
A1CL6 C06  C01  DOUB Y N 19  
A1CL6 C07  C11  DOUB Y N 20  
A1CL6 C03  CL01 SING N N 21  
A1CL6 C03  C02  DOUB Y N 22  
A1CL6 C01  C02  SING Y N 23  
A1CL6 C01  N02  SING Y N 24  
A1CL6 C02  C26  SING N N 25  
A1CL6 C11  N02  SING Y N 26  
A1CL6 C11  C12  SING N N 27  
A1CL6 O02  C12  DOUB N N 28  
A1CL6 N02  C14  SING N N 29  
A1CL6 O05  C39  DOUB N N 30  
A1CL6 C12  N01  SING N N 31  
A1CL6 C36  C42  SING N N 32  
A1CL6 C36  N05  SING N N 33  
A1CL6 C41  C42  SING N N 34  
A1CL6 C41  O07  SING N N 35  
A1CL6 C25  C24  SING N N 36  
A1CL6 C25  O07  SING N N 37  
A1CL6 C26  C24  SING Y N 38  
A1CL6 C26  C27  DOUB Y N 39  
A1CL6 C39  C37  SING N N 40  
A1CL6 C39  O06  SING N N 41  
A1CL6 C24  N03  DOUB Y N 42  
A1CL6 N05  C37  SING Y N 43  
A1CL6 N05  C32  SING Y N 44  
A1CL6 N01  C33  SING N N 45  
A1CL6 N01  C13  SING N N 46  
A1CL6 C27  N04  SING Y N 47  
A1CL6 C14  C13  SING N N 48  
A1CL6 C14  C15  SING N N 49  
A1CL6 C37  C38  DOUB Y N 50  
A1CL6 C32  C33  DOUB Y N 51  
A1CL6 C32  C31  SING Y N 52  
A1CL6 C33  C34  SING Y N 53  
A1CL6 N03  N04  SING Y N 54  
A1CL6 C38  C31  SING Y N 55  
A1CL6 N04  C28  SING N N 56  
A1CL6 C31  C29  DOUB Y N 57  
A1CL6 C34  C35  DOUB Y N 58  
A1CL6 C29  C35  SING Y N 59  
A1CL6 C29  O03  SING N N 60  
A1CL6 C35  O04  SING N N 61  
A1CL6 O03  C30  SING N N 62  
A1CL6 O04  C40  SING N N 63  
A1CL6 C10  H1   SING N N 64  
A1CL6 C10  H2   SING N N 65  
A1CL6 C13  H3   SING N N 66  
A1CL6 C13  H4   SING N N 67  
A1CL6 C15  H5   SING N N 68  
A1CL6 C15  H6   SING N N 69  
A1CL6 C15  H7   SING N N 70  
A1CL6 C21  H8   SING N N 71  
A1CL6 C28  H9   SING N N 72  
A1CL6 C28  H10  SING N N 73  
A1CL6 C28  H11  SING N N 74  
A1CL6 C04  H12  SING N N 75  
A1CL6 C05  H13  SING N N 76  
A1CL6 C08  H14  SING N N 77  
A1CL6 C08  H15  SING N N 78  
A1CL6 C09  H16  SING N N 79  
A1CL6 C09  H17  SING N N 80  
A1CL6 C14  H18  SING N N 81  
A1CL6 C18  H19  SING N N 82  
A1CL6 C18  H20  SING N N 83  
A1CL6 C18  H21  SING N N 84  
A1CL6 C19  H22  SING N N 85  
A1CL6 C23  H23  SING N N 86  
A1CL6 C23  H24  SING N N 87  
A1CL6 C23  H25  SING N N 88  
A1CL6 C25  H26  SING N N 89  
A1CL6 C25  H27  SING N N 90  
A1CL6 C27  H28  SING N N 91  
A1CL6 C30  H29  SING N N 92  
A1CL6 C30  H30  SING N N 93  
A1CL6 C30  H31  SING N N 94  
A1CL6 C34  H32  SING N N 95  
A1CL6 C36  H33  SING N N 96  
A1CL6 C36  H34  SING N N 97  
A1CL6 C38  H35  SING N N 98  
A1CL6 C40  H36  SING N N 99  
A1CL6 C40  H37  SING N N 100 
A1CL6 C40  H38  SING N N 101 
A1CL6 C41  H39  SING N N 102 
A1CL6 C41  H40  SING N N 103 
A1CL6 C42  H41  SING N N 104 
A1CL6 C42  H42  SING N N 105 
A1CL6 O06  H43  SING N N 106 
# 
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 
A1CL6 SMILES           ACDLabs              14.52   "Cc1cc(cc(C)c1Cl)OCCCc1c2ccc(Cl)c3c2n2c1C(=O)N(CC2C)c1cc(OC)c(OC)c2cc(n(CCCOCc4nn(C)cc34)c21)C(=O)O"                                                                                                                                                                              
A1CL6 InChI            InChI                1.06    "InChI=1S/C42H43Cl2N5O7/c1-22-15-25(16-23(2)36(22)44)56-14-7-9-26-27-10-11-30(43)35-29-20-46(4)45-31(29)21-55-13-8-12-47-33(42(51)52)17-28-37(47)32(18-34(53-5)40(28)54-6)48-19-24(3)49(38(27)35)39(26)41(48)50/h10-11,15-18,20,24H,7-9,12-14,19,21H2,1-6H3,(H,51,52)/t24-/m1/s1" 
A1CL6 InChIKey         InChI                1.06    WFGCEQBVWBMIHC-XMMPIXPASA-N                                                                                                                                                                                                                                                       
A1CL6 SMILES_CANONICAL CACTVS               3.385   "COc1cc2[N@@]3C[C@@H](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c7cn(C)nc7COCCCn8c(cc(c1OC)c28)C(O)=O)c46"                                                                                                                                                                   
A1CL6 SMILES           CACTVS               3.385   "COc1cc2[N]3C[CH](C)n4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c7cn(C)nc7COCCCn8c(cc(c1OC)c28)C(O)=O)c46"                                                                                                                                                                       
A1CL6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c-4c3n5c2C(=O)N(C[C@H]5C)c6cc(c(c7c6n(c(c7)C(=O)O)CCCOCc8c4cn(n8)C)OC)OC)Cl"                                                                                                                                                                         
A1CL6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c-4c3n5c2C(=O)N(CC5C)c6cc(c(c7c6n(c(c7)C(=O)O)CCCOCc8c4cn(n8)C)OC)OC)Cl"                                                                                                                                                                             
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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 
A1CL6 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S,4R,5S,12P,23R)-11-chloro-7-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxo-19-oxa-2,5,15,16,23-pentaazaheptacyclo[21.6.1.1~2,6~.1~5,8~.0~12,31~.0~13,17~.0~26,30~]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid (non-preferred name)" 
A1CL6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4~{R})-11-chloranyl-7-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-27,28-dimethoxy-4,15-dimethyl-32-oxidanylidene-19-oxa-2,5,15,16,23-pentazaheptacyclo[21.6.1.1^{2,6}.1^{5,8}.0^{13,17}.0^{26,30}.0^{12,31}]dotriaconta-1(30),6,8(31),9,11,13,16,24,26,28-decaene-24-carboxylic acid"            
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loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CL6 "Create component"              2025-08-05 RCSB 
A1CL6 "Modify model coordinates code" 2025-09-04 RCSB 
A1CL6 "Initial release"               2025-09-17 RCSB 
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