data_Y75
# 
_chem_comp.id                                    Y75 
_chem_comp.name                                  "(7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H49 Cl N10 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-09 
_chem_comp.pdbx_modified_date                    2023-12-29 
_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                        797.411 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y75 
_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        8FRL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Y75 C02  C1  C  0 1 N N N N N N 152.108 135.308 119.910 -1.458 2.246  -0.713 C02  Y75 1   
Y75 C03  C2  C  0 1 N N S N N N 151.192 134.218 120.605 -2.868 2.709  -0.980 C03  Y75 2   
Y75 C05  C3  C  0 1 N N N N N N 149.079 135.671 120.251 -3.655 0.427  -1.005 C05  Y75 3   
Y75 C06  C4  C  0 1 N N S N N N 147.548 135.767 119.787 -4.509 -0.731 -0.577 C06  Y75 4   
Y75 C08  C5  C  0 1 N N N N N N 147.056 136.272 122.292 -3.340 -2.580 -1.557 C08  Y75 5   
Y75 C09  C6  C  0 1 Y N N N N N 147.952 135.435 123.176 -2.602 -3.866 -1.299 C09  Y75 6   
Y75 C10  C7  C  0 1 Y N N N N N 148.690 136.011 124.215 -1.376 -3.873 -0.638 C10  Y75 7   
Y75 C12  C8  C  0 1 Y N N N N N 149.859 138.395 125.712 0.916  -2.814 0.499  C12  Y75 8   
Y75 C13  C9  C  0 1 Y N N N N N 149.629 138.210 127.065 1.073  -3.776 1.489  C13  Y75 9   
Y75 C15  C10 C  0 1 Y N N N N N 150.533 138.644 128.014 2.341  -4.136 1.909  C15  Y75 10  
Y75 C16  C11 C  0 1 Y N N N N N 151.697 139.291 127.585 3.450  -3.520 1.367  C16  Y75 11  
Y75 C17  C12 C  0 1 Y N N N N N 152.007 139.528 126.232 3.300  -2.538 0.384  C17  Y75 12  
Y75 C18  C13 C  0 1 Y N N N N N 153.320 140.250 125.940 4.516  -1.884 -0.160 C18  Y75 13  
Y75 C19  C14 C  0 1 Y N N N N N 154.593 139.717 126.214 5.485  -1.357 0.702  C19  Y75 14  
Y75 C20  C15 C  0 1 Y N N N N N 155.800 140.374 125.950 6.600  -0.758 0.149  C20  Y75 15  
Y75 C21  C16 C  0 1 Y N N N N N 155.798 141.657 125.373 6.723  -0.698 -1.236 C21  Y75 16  
Y75 C24  C17 C  0 1 Y N N N N N 153.447 141.534 125.368 4.712  -1.791 -1.535 C24  Y75 17  
Y75 C25  C18 C  0 1 Y N N N N N 151.034 139.062 125.282 2.032  -2.191 -0.058 C25  Y75 18  
Y75 C26  C19 C  0 1 N N N N N N 151.261 139.247 123.783 1.805  -1.151 -1.124 C26  Y75 19  
Y75 C29  C20 C  0 1 Y N N N N N 149.620 133.972 124.819 -1.213 -6.170 -0.841 C29  Y75 20  
Y75 C30  C21 C  0 1 Y N N N N N 148.932 133.305 123.810 -2.431 -6.238 -1.487 C30  Y75 21  
Y75 C31  C22 C  0 1 Y N N N N N 148.099 134.054 122.993 -3.142 -5.068 -1.718 C31  Y75 22  
Y75 C32  C23 C  0 1 N N N N N N 147.330 137.068 118.923 -5.316 -0.413 0.675  C32  Y75 23  
Y75 C33  C24 C  0 1 N N N N N N 148.359 137.251 117.768 -6.254 -1.580 0.988  C33  Y75 24  
Y75 C34  C25 C  0 1 N N N N N N 147.927 136.719 116.368 -7.064 -1.260 2.246  C34  Y75 25  
Y75 C37  C26 C  0 1 N N N N N N 151.684 132.761 120.263 -3.146 4.012  -0.224 C37  Y75 26  
Y75 C38  C27 C  0 1 N N N N N N 150.604 131.635 120.280 -4.551 4.511  -0.568 C38  Y75 27  
Y75 C39  C28 C  0 1 N N N N N N 150.771 130.566 121.383 -4.819 5.827  0.165  C39  Y75 28  
Y75 C40  C29 C  0 1 N N N N N N 151.186 129.155 120.880 -6.259 6.273  -0.097 C40  Y75 29  
Y75 C43  C30 C  0 1 N N N N N N 153.813 137.169 120.113 -0.563 3.926  -2.324 C43  Y75 30  
Y75 C44  C31 C  0 1 N N S N N N 152.981 135.996 122.192 0.951  2.559  -0.775 C44  Y75 31  
Y75 C45  C32 C  0 1 N N N N N N 154.291 135.196 122.676 1.038  2.673  0.741  C45  Y75 32  
Y75 C46  C33 C  0 1 Y N N N N N 154.362 133.692 122.498 2.475  2.537  1.173  C46  Y75 33  
Y75 C47  C34 C  0 1 Y N N N N N 154.991 133.012 121.495 3.057  1.438  1.677  C47  Y75 34  
Y75 C49  C35 C  0 1 Y N N N N N 154.084 131.378 122.790 4.678  2.993  1.623  C49  Y75 35  
Y75 C50  C36 C  0 1 Y N N N N N 153.769 132.661 123.340 3.503  3.579  1.118  C50  Y75 36  
Y75 C51  C37 C  0 1 Y N N N N N 153.002 132.623 124.507 3.515  4.910  0.695  C51  Y75 37  
Y75 C52  C38 C  0 1 Y N N N N N 152.580 131.449 125.085 4.669  5.637  0.775  C52  Y75 38  
Y75 C53  C39 C  0 1 Y N N N N N 152.913 130.206 124.510 5.831  5.063  1.272  C53  Y75 39  
Y75 C54  C40 C  0 1 Y N N N N N 153.667 130.168 123.361 5.842  3.752  1.694  C54  Y75 40  
Y75 C55  C41 C  0 1 N N N N N N 152.774 137.363 122.964 1.350  1.204  -1.275 C55  Y75 41  
Y75 N04  N1  N  0 1 N N N N N N 149.765 134.422 120.198 -3.816 1.675  -0.490 N04  Y75 42  
Y75 N07  N2  N  0 1 N N N N N N 146.611 135.686 120.984 -3.604 -1.887 -0.263 N07  Y75 43  
Y75 N22  N3  N  0 1 N N N N N N 156.963 142.359 125.088 7.842  -0.097 -1.799 N22  Y75 44  
Y75 N23  N4  N  0 1 Y N N N N N 154.576 142.225 125.086 5.787  -1.207 -2.024 N23  Y75 45  
Y75 N27  N5  N  0 1 N N N N N N 151.508 137.972 123.058 1.340  0.100  -0.479 N27  Y75 46  
Y75 N28  N6  N  0 1 Y N N N N N 149.502 135.302 125.023 -0.727 -5.011 -0.441 N28  Y75 47  
Y75 N35  N7  N  0 1 N N N N N N 149.013 135.970 115.704 -7.965 -2.381 2.546  N35  Y75 48  
Y75 N41  N8  N  0 1 N N N N N N 150.559 128.093 121.675 -6.516 7.536  0.608  N41  Y75 49  
Y75 N42  N9  N  0 1 N N N N N N 152.953 136.154 120.698 -0.402 2.905  -1.274 N42  Y75 50  
Y75 N48  N10 N  0 1 Y N N N N N 154.855 131.619 121.629 4.373  1.692  1.953  N48  Y75 51  
Y75 O01  O1  O  0 1 N N N N N N 152.087 135.430 118.732 -1.286 1.265  -0.015 O01  Y75 52  
Y75 O36  O2  O  0 1 N N N N N N 149.626 136.654 120.627 -2.789 0.248  -1.851 O36  Y75 53  
Y75 O56  O3  O  0 1 N N N N N N 153.729 137.884 123.488 1.704  1.081  -2.439 O56  Y75 54  
Y75 S11  S1  S  0 1 N N N N N N 148.599 137.790 124.572 -0.688 -2.360 -0.061 S11  Y75 55  
Y75 CL14 CL1 CL 0 0 N N N N N N 148.193 137.410 127.609 -0.317 -4.529 2.205  CL14 Y75 56  
Y75 H1   H1  H  0 1 N N N N N N 151.274 134.355 121.693 -3.028 2.854  -2.047 H1   Y75 57  
Y75 H2   H2  H  0 1 N N N N N N 147.350 134.902 119.138 -5.167 -1.036 -1.387 H2   Y75 58  
Y75 H3   H3  H  0 1 N N N N N N 147.596 137.203 122.066 -2.741 -1.932 -2.185 H3   Y75 59  
Y75 H4   H4  H  0 1 N N N N N N 146.150 136.505 122.871 -4.295 -2.792 -2.031 H4   Y75 60  
Y75 H5   H5  H  0 1 N N N N N N 150.345 138.487 129.066 2.460  -4.897 2.665  H5   Y75 61  
Y75 H6   H6  H  0 1 N N N N N N 152.398 139.628 128.334 4.439  -3.797 1.700  H6   Y75 62  
Y75 H7   H7  H  0 1 N N N N N N 154.642 138.734 126.658 5.363  -1.418 1.773  H7   Y75 63  
Y75 H8   H8  H  0 1 N N N N N N 156.737 139.894 126.190 7.367  -0.341 0.785  H8   Y75 64  
Y75 H9   H9  H  0 1 N N N N N N 152.520 142.031 125.123 3.971  -2.195 -2.209 H9   Y75 65  
Y75 H10  H10 H  0 1 N N N N N N 152.133 139.903 123.641 2.700  -0.963 -1.703 H10  Y75 66  
Y75 H11  H11 H  0 1 N N N N N N 150.369 139.725 123.352 1.017  -1.504 -1.800 H11  Y75 67  
Y75 H12  H12 H  0 1 N N N N N N 150.274 133.404 125.464 -0.652 -7.075 -0.664 H12  Y75 68  
Y75 H13  H13 H  0 1 N N N N N N 149.043 132.240 123.668 -2.827 -7.190 -1.804 H13  Y75 69  
Y75 H14  H14 H  0 1 N N N N N N 147.553 133.563 122.201 -4.098 -5.096 -2.220 H14  Y75 70  
Y75 H15  H15 H  0 1 N N N N N N 147.402 137.940 119.590 -4.638 -0.257 1.514  H15  Y75 71  
Y75 H16  H16 H  0 1 N N N N N N 146.323 137.025 118.483 -5.903 0.491  0.509  H16  Y75 72  
Y75 H17  H17 H  0 1 N N N N N N 149.282 136.727 118.055 -6.932 -1.736 0.149  H17  Y75 73  
Y75 H18  H18 H  0 1 N N N N N N 148.564 138.327 117.669 -5.667 -2.484 1.154  H18  Y75 74  
Y75 H19  H19 H  0 1 N N N N N N 147.645 137.573 115.735 -6.386 -1.104 3.085  H19  Y75 75  
Y75 H20  H20 H  0 1 N N N N N N 147.060 136.053 116.493 -7.651 -0.357 2.080  H20  Y75 76  
Y75 H21  H21 H  0 1 N N N N N N 152.459 132.490 120.995 -3.077 3.832  0.848  H21  Y75 77  
Y75 H22  H22 H  0 1 N N N N N N 152.124 132.786 119.255 -2.412 4.764  -0.515 H22  Y75 78  
Y75 H23  H23 H  0 1 N N N N N N 149.621 132.111 120.416 -4.627 4.672  -1.643 H23  Y75 79  
Y75 H24  H24 H  0 1 N N N N N N 150.633 131.124 119.306 -5.286 3.767  -0.260 H24  Y75 80  
Y75 H25  H25 H  0 1 N N N N N N 151.542 130.918 122.084 -4.672 5.682  1.236  H25  Y75 81  
Y75 H26  H26 H  0 1 N N N N N N 149.811 130.470 121.912 -4.130 6.590  -0.196 H26  Y75 82  
Y75 H27  H27 H  0 1 N N N N N N 150.877 129.045 119.830 -6.405 6.417  -1.167 H27  Y75 83  
Y75 H28  H28 H  0 1 N N N N N N 152.279 129.057 120.953 -6.947 5.509  0.265  H28  Y75 84  
Y75 H29  H29 H  0 1 N N N N N N 154.363 137.688 120.911 -1.621 4.047  -2.554 H29  Y75 85  
Y75 H30  H30 H  0 1 N N N N N N 154.527 136.692 119.426 -0.156 4.875  -1.974 H30  Y75 86  
Y75 H31  H31 H  0 1 N N N N N N 153.199 137.895 119.559 -0.030 3.611  -3.221 H31  Y75 87  
Y75 H32  H32 H  0 1 N N N N N N 152.125 135.361 122.463 1.657  3.296  -1.205 H32  Y75 88  
Y75 H33  H33 H  0 1 N N N N N N 155.145 135.622 122.129 0.654  3.643  1.055  H33  Y75 89  
Y75 H34  H34 H  0 1 N N N N N N 154.407 135.396 123.751 0.444  1.882  1.199  H34  Y75 90  
Y75 H35  H35 H  0 1 N N N N N N 155.531 133.489 120.691 2.561  0.493  1.840  H35  Y75 91  
Y75 H36  H36 H  0 1 N N N N N N 152.729 133.557 124.976 2.615  5.363  0.307  H36  Y75 92  
Y75 H37  H37 H  0 1 N N N N N N 151.988 131.480 125.988 4.677  6.666  0.448  H37  Y75 93  
Y75 H38  H38 H  0 1 N N N N N N 152.578 129.288 124.970 6.736  5.650  1.328  H38  Y75 94  
Y75 H39  H39 H  0 1 N N N N N N 153.933 129.225 122.907 6.751  3.315  2.080  H39  Y75 95  
Y75 H40  H40 H  0 1 N N N N N N 149.258 133.627 119.866 -4.509 1.923  0.142  H40  Y75 96  
Y75 H41  H41 H  0 1 N N N N N N 145.764 136.152 120.726 -2.685 -1.373 -0.088 H41  Y75 97  
Y75 H43  H43 H  0 1 N N N N N N 156.729 143.244 124.685 8.531  0.277  -1.228 H43  Y75 98  
Y75 H44  H44 H  0 1 N N N N N N 157.480 142.504 125.932 7.934  -0.052 -2.764 H44  Y75 99  
Y75 H45  H45 H  0 1 N N N N N N 150.733 137.523 122.613 1.051  0.097  0.444  H45  Y75 100 
Y75 H46  H46 H  0 1 N N N N N N 148.698 135.646 114.812 -7.450 -3.244 2.640  H46  Y75 101 
Y75 H47  H47 H  0 1 N N N N N N 149.804 136.569 115.581 -8.512 -2.194 3.373  H47  Y75 102 
Y75 H49  H49 H  0 1 N N N N N N 150.846 127.201 121.326 -7.461 7.852  0.450  H49  Y75 103 
Y75 H50  H50 H  0 1 N N N N N N 150.839 128.183 122.631 -6.324 7.446  1.594  H50  Y75 104 
Y75 H52  H52 H  0 1 N N N N N N 155.234 130.926 121.016 4.999  1.050  2.325  H52  Y75 105 
# 
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 
Y75 N35 C34  SING N N 1   
Y75 C34 C33  SING N N 2   
Y75 C33 C32  SING N N 3   
Y75 O01 C02  DOUB N N 4   
Y75 C32 C06  SING N N 5   
Y75 C06 C05  SING N N 6   
Y75 C06 N07  SING N N 7   
Y75 C02 C03  SING N N 8   
Y75 C02 N42  SING N N 9   
Y75 C43 N42  SING N N 10  
Y75 N04 C05  SING N N 11  
Y75 N04 C03  SING N N 12  
Y75 C05 O36  DOUB N N 13  
Y75 C37 C38  SING N N 14  
Y75 C37 C03  SING N N 15  
Y75 C38 C39  SING N N 16  
Y75 N42 C44  SING N N 17  
Y75 C40 C39  SING N N 18  
Y75 C40 N41  SING N N 19  
Y75 N07 C08  SING N N 20  
Y75 C47 N48  SING Y N 21  
Y75 C47 C46  DOUB Y N 22  
Y75 N48 C49  SING Y N 23  
Y75 C44 C45  SING N N 24  
Y75 C44 C55  SING N N 25  
Y75 C08 C09  SING N N 26  
Y75 C46 C45  SING N N 27  
Y75 C46 C50  SING Y N 28  
Y75 C49 C50  DOUB Y N 29  
Y75 C49 C54  SING Y N 30  
Y75 C55 N27  SING N N 31  
Y75 C55 O56  DOUB N N 32  
Y75 C31 C09  DOUB Y N 33  
Y75 C31 C30  SING Y N 34  
Y75 N27 C26  SING N N 35  
Y75 C09 C10  SING Y N 36  
Y75 C50 C51  SING Y N 37  
Y75 C54 C53  DOUB Y N 38  
Y75 C26 C25  SING N N 39  
Y75 C30 C29  DOUB Y N 40  
Y75 C10 S11  SING N N 41  
Y75 C10 N28  DOUB Y N 42  
Y75 C51 C52  DOUB Y N 43  
Y75 C53 C52  SING Y N 44  
Y75 S11 C12  SING N N 45  
Y75 C29 N28  SING Y N 46  
Y75 N23 C24  DOUB Y N 47  
Y75 N23 C21  SING Y N 48  
Y75 N22 C21  SING N N 49  
Y75 C25 C12  DOUB Y N 50  
Y75 C25 C17  SING Y N 51  
Y75 C24 C18  SING Y N 52  
Y75 C21 C20  DOUB Y N 53  
Y75 C12 C13  SING Y N 54  
Y75 C18 C19  DOUB Y N 55  
Y75 C18 C17  SING N N 56  
Y75 C20 C19  SING Y N 57  
Y75 C17 C16  DOUB Y N 58  
Y75 C13 CL14 SING N N 59  
Y75 C13 C15  DOUB Y N 60  
Y75 C16 C15  SING Y N 61  
Y75 C03 H1   SING N N 62  
Y75 C06 H2   SING N N 63  
Y75 C08 H3   SING N N 64  
Y75 C08 H4   SING N N 65  
Y75 C15 H5   SING N N 66  
Y75 C16 H6   SING N N 67  
Y75 C19 H7   SING N N 68  
Y75 C20 H8   SING N N 69  
Y75 C24 H9   SING N N 70  
Y75 C26 H10  SING N N 71  
Y75 C26 H11  SING N N 72  
Y75 C29 H12  SING N N 73  
Y75 C30 H13  SING N N 74  
Y75 C31 H14  SING N N 75  
Y75 C32 H15  SING N N 76  
Y75 C32 H16  SING N N 77  
Y75 C33 H17  SING N N 78  
Y75 C33 H18  SING N N 79  
Y75 C34 H19  SING N N 80  
Y75 C34 H20  SING N N 81  
Y75 C37 H21  SING N N 82  
Y75 C37 H22  SING N N 83  
Y75 C38 H23  SING N N 84  
Y75 C38 H24  SING N N 85  
Y75 C39 H25  SING N N 86  
Y75 C39 H26  SING N N 87  
Y75 C40 H27  SING N N 88  
Y75 C40 H28  SING N N 89  
Y75 C43 H29  SING N N 90  
Y75 C43 H30  SING N N 91  
Y75 C43 H31  SING N N 92  
Y75 C44 H32  SING N N 93  
Y75 C45 H33  SING N N 94  
Y75 C45 H34  SING N N 95  
Y75 C47 H35  SING N N 96  
Y75 C51 H36  SING N N 97  
Y75 C52 H37  SING N N 98  
Y75 C53 H38  SING N N 99  
Y75 C54 H39  SING N N 100 
Y75 N04 H40  SING N N 101 
Y75 N07 H41  SING N N 102 
Y75 N22 H43  SING N N 103 
Y75 N22 H44  SING N N 104 
Y75 N27 H45  SING N N 105 
Y75 N35 H46  SING N N 106 
Y75 N35 H47  SING N N 107 
Y75 N41 H49  SING N N 108 
Y75 N41 H50  SING N N 109 
Y75 N48 H52  SING N N 110 
# 
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 
Y75 SMILES           ACDLabs              12.01 "Nc1ccc(cn1)c1ccc(Cl)c2Sc3ncccc3CNC(CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc43)C(=O)NCc12"                                                                                                                                                                                                                                        
Y75 InChI            InChI                1.06  "InChI=1S/C41H49ClN10O3S/c1-52-35(20-27-23-47-32-10-3-2-9-29(27)32)39(54)50-24-30-28(25-13-16-36(45)49-21-25)14-15-31(42)37(30)56-40-26(8-7-19-46-40)22-48-33(12-6-18-44)38(53)51-34(41(52)55)11-4-5-17-43/h2-3,7-10,13-16,19,21,23,33-35,47-48H,4-6,11-12,17-18,20,22,24,43-44H2,1H3,(H2,45,49)(H,50,54)(H,51,53)/t33-,34-,35-/m0/s1" 
Y75 InChIKey         InChI                1.06  BDHOZQIIBFIAMB-IMKBVMFZSA-N                                                                                                                                                                                                                                                                                                            
Y75 SMILES_CANONICAL CACTVS               3.385 "CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6"                                                                                                                                                                                                                           
Y75 SMILES           CACTVS               3.385 "CN1[CH](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[CH](CCCCN)C1=O)c(Cl)ccc4c6ccc(N)nc6"                                                                                                                                                                                                                                 
Y75 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1[C@H](C(=O)NCc2c(ccc(c2Sc3c(cccn3)CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)Cl)c4ccc(nc4)N)Cc5c[nH]c6c5cccc6"                                                                                                                                                                                                                            
Y75 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C(C(=O)NCc2c(ccc(c2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN)CCCN)Cl)c4ccc(nc4)N)Cc5c[nH]c6c5cccc6"                                                                                                                                                                                                                                        
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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 
Y75 "SYSTEMATIC NAME" ACDLabs              12.01 "(7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione"          
Y75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(11~{S},14~{S},17~{S})-14-(4-azanylbutyl)-11-(3-azanylpropyl)-22-(6-azanylpyridin-3-yl)-25-chloranyl-17-(1~{H}-indol-3-ylmethyl)-16-methyl-2-thia-4,10,13,16,19-pentazatricyclo[19.4.0.0^{3,8}]pentacosa-1(21),3,5,7,22,24-hexaene-12,15,18-trione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y75 "Create component" 2023-01-09 RCSB 
Y75 "Initial release"  2024-01-03 RCSB 
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