data_A1AUO
# 
_chem_comp.id                                    A1AUO 
_chem_comp.name                                  "N-({4-[(4-{[1'-(chloroacetyl)-3'-oxo-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoxalin]-6'-yl]oxy}piperidin-1-yl)methyl]phenyl}methyl)-2-[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H48 Cl2 N8 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-07 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        879.896 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUO 
_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        9C5V 
_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 
A1AUO C10  C1  C  0 1 N N S N N N 170.618 152.092 85.133 -7.937  1.389  2.068  C10  A1AUO 1   
A1AUO C15  C2  C  0 1 N N N N N N 170.144 148.881 81.502 -3.341  -0.315 1.832  C15  A1AUO 2   
A1AUO C17  C3  C  0 1 Y N N N N N 169.054 147.239 83.100 -1.753  -0.732 -0.057 C17  A1AUO 3   
A1AUO C20  C4  C  0 1 Y N N N N N 166.555 148.374 82.675 0.099   1.014  1.022  C20  A1AUO 4   
A1AUO C21  C5  C  0 1 Y N N N N N 167.669 148.881 82.016 -1.100  0.790  1.672  C21  A1AUO 5   
A1AUO C22  C6  C  0 1 N N N N N N 165.444 146.754 84.265 1.684   0.602  -0.871 C22  A1AUO 6   
A1AUO C24  C7  C  0 1 N N N N N N 165.434 147.436 86.345 3.004   -0.120 1.026  C24  A1AUO 7   
A1AUO C26  C8  C  0 1 N N N N N N 163.773 149.181 87.002 5.223   -1.215 0.696  C26  A1AUO 8   
A1AUO C28  C9  C  0 1 N N N N N N 163.649 147.901 84.864 3.901   -0.308 -1.217 C28  A1AUO 9   
A1AUO C01  C10 C  0 1 N N N N N N 167.284 152.456 90.945 -7.674  0.951  -4.369 C01  A1AUO 10  
A1AUO C02  C11 C  0 1 Y N N N N N 168.102 152.700 89.680 -8.110  1.148  -2.940 C02  A1AUO 11  
A1AUO C04  C12 C  0 1 Y N N N N N 169.911 153.152 87.835 -8.913  1.987  -0.725 C04  A1AUO 12  
A1AUO C05  C13 C  0 1 Y N N N N N 168.611 153.003 87.357 -8.573  0.650  -0.714 C05  A1AUO 13  
A1AUO C06  C14 C  0 1 Y N N N N N 167.626 152.763 88.379 -8.100  0.205  -2.014 C06  A1AUO 14  
A1AUO C07  C15 C  0 1 N N N N N N 166.124 152.564 88.171 -7.640  -1.205 -2.282 C07  A1AUO 15  
A1AUO C08  C16 C  0 1 N N N N N N 168.347 153.112 85.830 -8.702  -0.243 0.454  C08  A1AUO 16  
A1AUO C11  C17 C  0 1 N N N N N N 171.325 151.835 83.808 -6.604  1.628  1.355  C11  A1AUO 17  
A1AUO C12  C18 C  0 1 N N N N N N 170.487 150.999 82.832 -5.585  0.633  1.846  C12  A1AUO 18  
A1AUO C16  C19 C  0 1 Y N N N N N 168.917 148.313 82.229 -2.028  -0.079 1.130  C16  A1AUO 19  
A1AUO C18  C20 C  0 1 Y N N N N N 167.939 146.730 83.758 -0.549  -0.516 -0.702 C18  A1AUO 20  
A1AUO C19  C21 C  0 1 Y N N N N N 166.690 147.298 83.539 0.377   0.357  -0.162 C19  A1AUO 21  
A1AUO C25  C22 C  0 1 N N N N N N 165.124 148.684 87.171 3.940   -1.220 1.531  C25  A1AUO 22  
A1AUO C27  C23 C  0 1 N N N N N N 163.284 149.169 85.641 4.864   -1.413 -0.779 C27  A1AUO 23  
A1AUO C30  C24 C  0 1 Y N N N N N 162.458 149.255 88.924 7.232   0.055  0.616  C30  A1AUO 24  
A1AUO C31  C25 C  0 1 Y N N N N N 161.384 148.825 89.734 7.953   1.225  0.810  C31  A1AUO 25  
A1AUO C32  C26 C  0 1 Y N N N N N 160.959 149.608 90.821 9.315   1.248  0.570  C32  A1AUO 26  
A1AUO C33  C27 C  0 1 Y N N N N N 161.616 150.838 91.119 9.956   0.102  0.134  C33  A1AUO 27  
A1AUO C34  C28 C  0 1 Y N N N N N 162.672 151.263 90.316 9.236   -1.077 -0.064 C34  A1AUO 28  
A1AUO C35  C29 C  0 1 Y N N N N N 163.099 150.471 89.217 7.871   -1.096 0.180  C35  A1AUO 29  
A1AUO C37  C30 C  0 1 N N N N N N 162.678 153.556 91.430 11.240  -2.302 -0.492 C37  A1AUO 30  
A1AUO C39  C31 C  0 1 N N N N N N 161.233 153.107 91.861 12.065  -1.166 0.046  C39  A1AUO 31  
A1AUO C40  C32 C  0 1 N N N N N N 159.817 152.939 90.975 13.408  -1.093 -0.702 C40  A1AUO 32  
A1AUO C41  C33 C  0 1 N N N N N N 158.799 153.374 91.774 14.428  -0.687 0.392  C41  A1AUO 33  
A1AUO C42  C34 C  0 1 N N N N N N 159.461 154.563 92.628 13.928  -1.468 1.634  C42  A1AUO 34  
A1AUO C43  C35 C  0 1 N N N N N N 161.036 154.268 92.592 12.389  -1.402 1.528  C43  A1AUO 35  
A1AUO C45  C36 C  0 1 N N N N N N 160.926 151.122 93.550 11.982  1.224  -0.488 C45  A1AUO 36  
A1AUO C47  C37 C  0 1 N N N N N N 160.529 151.918 94.796 11.221  2.519  -0.613 C47  A1AUO 37  
A1AUO C49  C38 C  0 1 Y N N N N N 171.552 152.945 86.053 -8.920  2.458  1.669  C49  A1AUO 38  
A1AUO C52  C39 C  0 1 Y N N N N N 172.194 154.107 87.773 -10.232 3.715  0.475  C52  A1AUO 39  
A1AUO C54  C40 C  0 1 N N N N N N 172.330 154.854 89.103 -10.992 4.332  -0.671 C54  A1AUO 40  
A1AUO C55  C41 C  0 1 Y N N N N N 166.952 153.123 85.204 -9.137  -1.635 0.194  C55  A1AUO 41  
A1AUO C56  C42 C  0 1 Y N N N N N 166.378 151.939 84.767 -8.649  -2.679 0.979  C56  A1AUO 42  
A1AUO C57  C43 C  0 1 Y N N N N N 165.115 151.951 84.199 -9.057  -3.973 0.732  C57  A1AUO 43  
A1AUO C58  C44 C  0 1 Y N N N N N 164.428 153.146 84.067 -9.949  -4.237 -0.294 C58  A1AUO 44  
A1AUO C59  C45 C  0 1 Y N N N N N 165.002 154.328 84.503 -10.437 -3.204 -1.077 C59  A1AUO 45  
A1AUO C60  C46 C  0 1 Y N N N N N 166.265 154.318 85.069 -10.040 -1.905 -0.834 C60  A1AUO 46  
A1AUO N09  N1  N  0 1 N N N N N N 169.425 152.869 84.909 -8.470  0.080  1.685  N09  A1AUO 47  
A1AUO N14  N2  N  0 1 N N N N N N 170.941 149.674 82.431 -4.331  0.653  1.354  N14  A1AUO 48  
A1AUO N23  N3  N  0 1 N N N N N N 165.055 147.650 84.983 2.689   -0.355 -0.389 N23  A1AUO 49  
A1AUO N36  N4  N  0 1 N N N N N N 163.361 152.556 90.624 9.895   -2.229 -0.508 N36  A1AUO 50  
A1AUO N44  N5  N  0 1 N N N N N N 161.229 151.707 92.232 11.341  0.099  -0.114 N44  A1AUO 51  
A1AUO N50  N6  N  0 1 Y N N N N N 172.809 153.364 85.791 -9.518  3.321  2.439  N50  A1AUO 52  
A1AUO N51  N7  N  0 1 Y N N N N N 173.202 154.096 86.893 -10.298 4.065  1.734  N51  A1AUO 53  
A1AUO N53  N8  N  0 1 Y N N N N N 171.141 153.379 87.234 -9.348  2.692  0.400  N53  A1AUO 54  
A1AUO O13  O1  O  0 1 N N N N N N 169.472 151.432 82.402 -5.895  -0.188 2.684  O13  A1AUO 55  
A1AUO O29  O2  O  0 1 N N N N N N 162.882 148.455 87.824 5.895   0.036  0.860  O29  A1AUO 56  
A1AUO O38  O3  O  0 1 N N N N N N 163.173 154.598 91.709 11.792  -3.294 -0.918 O38  A1AUO 57  
A1AUO O46  O4  O  0 1 N N N N N N 160.986 149.947 93.687 13.171  1.194  -0.725 O46  A1AUO 58  
A1AUO S03  S1  S  0 1 Y N N N N N 169.806 152.949 89.579 -8.699  2.660  -2.277 S03  A1AUO 59  
A1AUO CL61 CL1 CL 0 0 N N N N N N 162.800 153.164 83.337 -10.458 -5.868 -0.601 CL61 A1AUO 60  
A1AUO H1   H1  H  0 1 N N N N N N 170.386 151.138 85.628 -7.783  1.419  3.146  H1   A1AUO 61  
A1AUO H2   H2  H  0 1 N N N N N N 170.754 148.053 81.111 -3.689  -1.326 1.621  H2   A1AUO 62  
A1AUO H3   H3  H  0 1 N N N N N N 169.813 149.518 80.668 -3.204  -0.194 2.907  H3   A1AUO 63  
A1AUO H4   H4  H  0 1 N N N N N N 170.026 146.799 83.266 -2.476  -1.414 -0.479 H4   A1AUO 64  
A1AUO H5   H5  H  0 1 N N N N N N 165.584 148.818 82.514 0.823   1.696  1.444  H5   A1AUO 65  
A1AUO H6   H6  H  0 1 N N N N N N 167.563 149.716 81.339 -1.315  1.300  2.600  H6   A1AUO 66  
A1AUO H7   H7  H  0 1 N N N N N N 164.666 146.483 83.536 1.545   0.473  -1.944 H7   A1AUO 67  
A1AUO H8   H8  H  0 1 N N N N N N 165.707 145.871 84.865 2.023   1.617  -0.667 H8   A1AUO 68  
A1AUO H9   H9  H  0 1 N N N N N N 164.873 146.581 86.750 2.083   -0.131 1.610  H9   A1AUO 69  
A1AUO H10  H10 H  0 1 N N N N N N 166.512 147.224 86.395 3.491   0.849  1.134  H10  A1AUO 70  
A1AUO H11  H11 H  0 1 N N N N N N 163.765 150.227 87.343 5.876   -2.024 1.025  H11  A1AUO 71  
A1AUO H12  H12 H  0 1 N N N N N N 163.390 148.035 83.803 4.384   0.663  -1.099 H12  A1AUO 72  
A1AUO H13  H13 H  0 1 N N N N N N 163.089 147.047 85.273 3.632   -0.454 -2.263 H13  A1AUO 73  
A1AUO H14  H14 H  0 1 N N N N N N 167.951 152.460 91.820 -8.529  0.642  -4.970 H14  A1AUO 74  
A1AUO H15  H15 H  0 1 N N N N N N 166.532 153.251 91.054 -7.275  1.887  -4.760 H15  A1AUO 75  
A1AUO H16  H16 H  0 1 N N N N N N 166.780 151.481 90.873 -6.903  0.181  -4.411 H16  A1AUO 76  
A1AUO H17  H17 H  0 1 N N N N N N 165.913 151.495 88.020 -8.470  -1.788 -2.681 H17  A1AUO 77  
A1AUO H18  H18 H  0 1 N N N N N N 165.580 152.923 89.057 -6.825  -1.190 -3.006 H18  A1AUO 78  
A1AUO H19  H19 H  0 1 N N N N N N 165.798 153.131 87.286 -7.292  -1.656 -1.353 H19  A1AUO 79  
A1AUO H21  H21 H  0 1 N N N N N N 172.264 151.300 84.010 -6.741  1.508  0.280  H21  A1AUO 80  
A1AUO H22  H22 H  0 1 N N N N N N 171.549 152.803 83.337 -6.255  2.639  1.565  H22  A1AUO 81  
A1AUO H23  H23 H  0 1 N N N N N N 168.044 145.896 84.437 -0.332  -1.029 -1.627 H23  A1AUO 82  
A1AUO H24  H24 H  0 1 N N N N N N 165.273 148.442 88.234 4.186   -1.037 2.578  H24  A1AUO 83  
A1AUO H25  H25 H  0 1 N N N N N N 165.825 149.478 86.874 3.448   -2.189 1.437  H25  A1AUO 84  
A1AUO H26  H26 H  0 1 N N N N N N 163.710 150.034 85.112 5.770   -1.368 -1.383 H26  A1AUO 85  
A1AUO H27  H27 H  0 1 N N N N N N 162.188 149.257 85.666 4.387   -2.384 -0.910 H27  A1AUO 86  
A1AUO H28  H28 H  0 1 N N N N N N 160.887 147.891 89.517 7.450   2.119  1.149  H28  A1AUO 87  
A1AUO H29  H29 H  0 1 N N N N N N 160.132 149.277 91.432 9.876   2.158  0.721  H29  A1AUO 88  
A1AUO H30  H30 H  0 1 N N N N N N 163.922 150.805 88.602 7.307   -2.004 0.031  H30  A1AUO 89  
A1AUO H31  H31 H  0 1 N N N N N N 159.662 151.884 90.705 13.665  -2.066 -1.121 H31  A1AUO 90  
A1AUO H32  H32 H  0 1 N N N N N N 159.868 153.548 90.061 13.368  -0.337 -1.486 H32  A1AUO 91  
A1AUO H33  H33 H  0 1 N N N N N N 157.959 153.747 91.170 15.435  -1.002 0.118  H33  A1AUO 92  
A1AUO H34  H34 H  0 1 N N N N N N 158.447 152.567 92.434 14.394  0.387  0.572  H34  A1AUO 93  
A1AUO H35  H35 H  0 1 N N N N N N 159.239 155.538 92.170 14.269  -2.503 1.597  H35  A1AUO 94  
A1AUO H36  H36 H  0 1 N N N N N N 159.088 154.550 93.663 14.270  -0.987 2.550  H36  A1AUO 95  
A1AUO H37  H37 H  0 1 N N N N N N 161.415 154.134 93.616 12.008  -0.577 2.130  H37  A1AUO 96  
A1AUO H38  H38 H  0 1 N N N N N N 161.563 155.106 92.112 11.951  -2.342 1.861  H38  A1AUO 97  
A1AUO H39  H39 H  0 1 N N N N N N 160.066 152.892 94.582 10.298  2.346  -1.166 H39  A1AUO 98  
A1AUO H40  H40 H  0 1 N N N N N N 159.901 151.362 95.507 10.984  2.898  0.381  H40  A1AUO 99  
A1AUO H42  H42 H  0 1 N N N N N N 173.324 155.322 89.161 -10.410 5.151  -1.094 H42  A1AUO 100 
A1AUO H43  H43 H  0 1 N N N N N N 171.555 155.632 89.168 -11.167 3.578  -1.438 H43  A1AUO 101 
A1AUO H44  H44 H  0 1 N N N N N N 172.209 154.145 89.936 -11.947 4.713  -0.310 H44  A1AUO 102 
A1AUO H45  H45 H  0 1 N N N N N N 166.916 151.008 84.869 -7.952  -2.475 1.778  H45  A1AUO 103 
A1AUO H46  H46 H  0 1 N N N N N N 164.666 151.029 83.859 -8.680  -4.783 1.339  H46  A1AUO 104 
A1AUO H47  H47 H  0 1 N N N N N N 164.464 155.259 84.401 -11.133 -3.414 -1.876 H47  A1AUO 105 
A1AUO H48  H48 H  0 1 N N N N N N 166.714 155.241 85.405 -10.422 -1.100 -1.445 H48  A1AUO 106 
A1AUO H51  H51 H  0 1 N N N N N N 171.799 149.308 82.793 -4.084  1.309  0.684  H51  A1AUO 107 
A1AUO H53  H53 H  0 1 N N N N N N 164.283 152.731 90.279 9.377   -2.983 -0.831 H53  A1AUO 108 
A1AUO CL1  CL2 CL 0 0 N N N N N N 161.976 151.994 95.179 12.231  3.727  -1.491 CL1  A1AUO 109 
# 
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 
A1AUO C15  C16 SING N N 1   
A1AUO C15  N14 SING N N 2   
A1AUO C21  C16 DOUB Y N 3   
A1AUO C21  C20 SING Y N 4   
A1AUO C16  C17 SING Y N 5   
A1AUO O13  C12 DOUB N N 6   
A1AUO N14  C12 SING N N 7   
A1AUO C20  C19 DOUB Y N 8   
A1AUO C12  C11 SING N N 9   
A1AUO C17  C18 DOUB Y N 10  
A1AUO CL61 C58 SING N N 11  
A1AUO C19  C18 SING Y N 12  
A1AUO C19  C22 SING N N 13  
A1AUO C11  C10 SING N N 14  
A1AUO C58  C57 DOUB Y N 15  
A1AUO C58  C59 SING Y N 16  
A1AUO C57  C56 SING Y N 17  
A1AUO C22  N23 SING N N 18  
A1AUO C59  C60 DOUB Y N 19  
A1AUO C56  C55 DOUB Y N 20  
A1AUO C28  N23 SING N N 21  
A1AUO C28  C27 SING N N 22  
A1AUO N09  C10 SING N N 23  
A1AUO N09  C08 DOUB N N 24  
A1AUO N23  C24 SING N N 25  
A1AUO C60  C55 SING Y N 26  
A1AUO C10  C49 SING N N 27  
A1AUO C55  C08 SING N N 28  
A1AUO C27  C26 SING N N 29  
A1AUO N50  C49 DOUB Y N 30  
A1AUO N50  N51 SING Y N 31  
A1AUO C08  C05 SING N N 32  
A1AUO C49  N53 SING Y N 33  
A1AUO C24  C25 SING N N 34  
A1AUO N51  C52 DOUB Y N 35  
A1AUO C26  C25 SING N N 36  
A1AUO C26  O29 SING N N 37  
A1AUO N53  C52 SING Y N 38  
A1AUO N53  C04 SING N N 39  
A1AUO C05  C04 DOUB Y N 40  
A1AUO C05  C06 SING Y N 41  
A1AUO C52  C54 SING N N 42  
A1AUO O29  C30 SING N N 43  
A1AUO C04  S03 SING Y N 44  
A1AUO C07  C06 SING N N 45  
A1AUO C06  C02 DOUB Y N 46  
A1AUO C30  C35 DOUB Y N 47  
A1AUO C30  C31 SING Y N 48  
A1AUO C35  C34 SING Y N 49  
A1AUO S03  C02 SING Y N 50  
A1AUO C02  C01 SING N N 51  
A1AUO C31  C32 DOUB Y N 52  
A1AUO C34  N36 SING N N 53  
A1AUO C34  C33 DOUB Y N 54  
A1AUO N36  C37 SING N N 55  
A1AUO C32  C33 SING Y N 56  
A1AUO C40  C41 SING N N 57  
A1AUO C40  C39 SING N N 58  
A1AUO C33  N44 SING N N 59  
A1AUO C37  O38 DOUB N N 60  
A1AUO C37  C39 SING N N 61  
A1AUO C41  C42 SING N N 62  
A1AUO C39  N44 SING N N 63  
A1AUO C39  C43 SING N N 64  
A1AUO N44  C45 SING N N 65  
A1AUO C43  C42 SING N N 66  
A1AUO C45  O46 DOUB N N 67  
A1AUO C45  C47 SING N N 68  
A1AUO C10  H1  SING N N 69  
A1AUO C15  H2  SING N N 70  
A1AUO C15  H3  SING N N 71  
A1AUO C17  H4  SING N N 72  
A1AUO C20  H5  SING N N 73  
A1AUO C21  H6  SING N N 74  
A1AUO C22  H7  SING N N 75  
A1AUO C22  H8  SING N N 76  
A1AUO C24  H9  SING N N 77  
A1AUO C24  H10 SING N N 78  
A1AUO C26  H11 SING N N 79  
A1AUO C28  H12 SING N N 80  
A1AUO C28  H13 SING N N 81  
A1AUO C01  H14 SING N N 82  
A1AUO C01  H15 SING N N 83  
A1AUO C01  H16 SING N N 84  
A1AUO C07  H17 SING N N 85  
A1AUO C07  H18 SING N N 86  
A1AUO C07  H19 SING N N 87  
A1AUO C11  H21 SING N N 88  
A1AUO C11  H22 SING N N 89  
A1AUO C18  H23 SING N N 90  
A1AUO C25  H24 SING N N 91  
A1AUO C25  H25 SING N N 92  
A1AUO C27  H26 SING N N 93  
A1AUO C27  H27 SING N N 94  
A1AUO C31  H28 SING N N 95  
A1AUO C32  H29 SING N N 96  
A1AUO C35  H30 SING N N 97  
A1AUO C40  H31 SING N N 98  
A1AUO C40  H32 SING N N 99  
A1AUO C41  H33 SING N N 100 
A1AUO C41  H34 SING N N 101 
A1AUO C42  H35 SING N N 102 
A1AUO C42  H36 SING N N 103 
A1AUO C43  H37 SING N N 104 
A1AUO C43  H38 SING N N 105 
A1AUO C47  H39 SING N N 106 
A1AUO C47  H40 SING N N 107 
A1AUO C54  H42 SING N N 108 
A1AUO C54  H43 SING N N 109 
A1AUO C54  H44 SING N N 110 
A1AUO C56  H45 SING N N 111 
A1AUO C57  H46 SING N N 112 
A1AUO C59  H47 SING N N 113 
A1AUO C60  H48 SING N N 114 
A1AUO N14  H51 SING N N 115 
A1AUO N36  H53 SING N N 116 
A1AUO C47  CL1 SING N N 117 
# 
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 
A1AUO SMILES           ACDLabs              12.01 "ClCC(=O)N1c2ccc(cc2NC(=O)C21CCCC2)OC1CCN(CC1)Cc1ccc(cc1)CNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(C)c(C)sc2n2c(C)nnc21"                                                                                                                                                                                             
A1AUO InChI            InChI                1.06  "InChI=1S/C46H48Cl2N8O4S/c1-27-28(2)61-44-41(27)42(32-10-12-33(48)13-11-32)50-37(43-53-52-29(3)55(43)44)23-39(57)49-25-30-6-8-31(9-7-30)26-54-20-16-34(17-21-54)60-35-14-15-38-36(22-35)51-45(59)46(18-4-5-19-46)56(38)40(58)24-47/h6-15,22,34,37H,4-5,16-21,23-26H2,1-3H3,(H,49,57)(H,51,59)/t37-/m0/s1" 
A1AUO InChIKey         InChI                1.06  VYAZZGZHKUINDD-QNGWXLTQSA-N                                                                                                                                                                                                                                                                               
A1AUO SMILES_CANONICAL CACTVS               3.385 "Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccc(CN5CCC(CC5)Oc6ccc7N(C(=O)CCl)C8(CCCC8)C(=O)Nc7c6)cc4)N=C(c9ccc(Cl)cc9)c2c1C"                                                                                                                                                                                         
A1AUO SMILES           CACTVS               3.385 "Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4ccc(CN5CCC(CC5)Oc6ccc7N(C(=O)CCl)C8(CCCC8)C(=O)Nc7c6)cc4)N=C(c9ccc(Cl)cc9)c2c1C"                                                                                                                                                                                          
A1AUO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)CN5CCC(CC5)Oc6ccc7c(c6)NC(=O)C8(N7C(=O)CCl)CCCC8)c9ccc(cc9)Cl)C"                                                                                                                                                                                      
A1AUO SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)CN5CCC(CC5)Oc6ccc7c(c6)NC(=O)C8(N7C(=O)CCl)CCCC8)c9ccc(cc9)Cl)C"                                                                                                                                                                                          
# 
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 
A1AUO "SYSTEMATIC NAME" ACDLabs              12.01 "N-({4-[(4-{[1'-(chloroacetyl)-3'-oxo-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoxalin]-6'-yl]oxy}piperidin-1-yl)methyl]phenyl}methyl)-2-[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide"                                
A1AUO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[4-[[4-[1-(2-chloranylethanoyl)-3-oxidanylidene-spiro[4~{H}-quinoxaline-2,1'-cyclopentane]-6-yl]oxypiperidin-1-yl]methyl]phenyl]methyl]-2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AUO "Create component" 2024-06-07 RCSB 
A1AUO "Initial release"  2025-10-01 RCSB 
# 
