data_Q5T
# 
_chem_comp.id                                    Q5T 
_chem_comp.name                                  "(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H80 N8 O13 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-05-18 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        993.282 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q5T 
_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        6Z2E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
Q5T C11 C1  C 0 1 N N N N N N -18.154 -31.240 -4.898  -14.824 -0.701 -1.015 C11 Q5T 1   
Q5T C12 C2  C 0 1 N N N N N N -19.278 -32.174 -5.274  -13.883 -1.850 -1.382 C12 Q5T 2   
Q5T C13 C3  C 0 1 N N N N N N -19.826 -32.987 -4.111  -14.589 -3.164 -1.172 C13 Q5T 3   
Q5T C16 C4  C 0 1 N N N N N N -17.601 -31.533 -8.358  -11.792 0.197  -0.611 C16 Q5T 4   
Q5T C4  C5  C 0 1 N N N N N N -16.771 -25.947 -8.025  -14.568 5.922  -1.476 C4  Q5T 5   
Q5T C6  C6  C 0 1 N N N N N N -16.848 -29.284 -5.773  -15.086 1.784  -0.983 C6  Q5T 6   
Q5T C5  C7  C 0 1 N N N N N N -16.723 -28.344 -6.966  -14.406 3.113  -1.317 C5  Q5T 7   
Q5T C8  C8  C 0 1 N N S N N N -17.764 -30.460 -6.140  -14.107 0.634  -1.229 C8  Q5T 8   
Q5T S1  S1  S 0 1 N N N N N N -17.345 -26.842 -6.698  -15.567 4.476  -1.024 S1  Q5T 9   
Q5T O2  O1  O 0 1 N N N N N N -18.794 -27.040 -6.824  -15.850 4.539  0.367  O2  Q5T 10  
Q5T O3  O2  O 0 1 N N N N N N -16.837 -26.136 -5.518  -16.641 4.362  -1.947 O3  Q5T 11  
Q5T N10 N1  N 0 1 N N N N N N -17.191 -31.401 -7.091  -12.984 0.740  -0.295 N10 Q5T 12  
Q5T N14 N2  N 0 1 N N N N N N -21.215 -33.046 -4.008  -13.950 -4.322 -1.432 N14 Q5T 13  
Q5T O15 O3  O 0 1 N N N N N N -19.137 -33.567 -3.311  -15.732 -3.181 -0.768 O15 Q5T 14  
Q5T O18 O4  O 0 1 N N N N N N -18.565 -30.918 -8.854  -11.649 -0.380 -1.668 O18 Q5T 15  
Q5T C19 C9  C 0 1 N N S N N N -16.834 -32.489 -9.238  -10.636 0.306  0.350  C19 Q5T 16  
Q5T C21 C10 C 0 1 N N N N N N -15.873 -31.720 -10.147 -10.316 1.781  0.598  C21 Q5T 17  
Q5T C22 C11 C 0 1 N N N N N N -15.187 -32.654 -11.142 -9.227  1.895  1.666  C22 Q5T 18  
Q5T C23 C12 C 0 1 N N N N N N -14.508 -33.829 -10.467 -8.818  3.361  1.825  C23 Q5T 19  
Q5T C24 C13 C 0 1 N N N N N N -14.242 -31.817 -12.021 -9.764  1.368  2.999  C24 Q5T 20  
Q5T N25 N3  N 0 1 N N N N N N -17.766 -33.289 -9.969  -9.462  -0.360 -0.220 N25 Q5T 21  
Q5T C26 C14 C 0 1 N N N N N N -18.434 -34.237 -9.364  -8.498  -0.838 0.591  C26 Q5T 22  
Q5T O27 O5  O 0 1 N N N N N N -18.243 -34.549 -8.180  -8.564  -0.651 1.788  O27 Q5T 23  
Q5T C28 C15 C 0 1 N N S N N N -19.496 -34.961 -10.135 -7.337  -1.605 0.012  C28 Q5T 24  
Q5T C29 C16 C 0 1 N N N N N N -20.915 -34.600 -9.661  -7.700  -3.089 -0.075 C29 Q5T 25  
Q5T C30 C17 C 0 1 N N N N N N -21.136 -33.111 -9.847  -6.517  -3.870 -0.653 C30 Q5T 26  
Q5T C31 C18 C 0 1 N N N N N N -21.178 -34.942 -8.191  -8.025  -3.618 1.323  C31 Q5T 27  
Q5T C32 C19 C 0 1 N N N N N N -21.910 -35.494 -10.437 -8.919  -3.264 -0.984 C32 Q5T 28  
Q5T N33 N4  N 0 1 N N N N N N -19.268 -36.358 -9.969  -6.163  -1.439 0.872  N33 Q5T 29  
Q5T C34 C20 C 0 1 N N N N N N -19.040 -37.168 -11.025 -4.926  -1.578 0.357  C34 Q5T 30  
Q5T O35 O6  O 0 1 N N N N N N -19.137 -36.672 -12.174 -4.784  -1.841 -0.818 O35 Q5T 31  
Q5T C36 C21 C 0 1 N N S N N N -18.691 -38.624 -10.720 -3.718  -1.407 1.243  C36 Q5T 32  
Q5T C37 C22 C 0 1 N N N N N N -17.219 -38.922 -10.372 -3.716  0.004  1.835  C37 Q5T 33  
Q5T C38 C23 C 0 1 N N N N N N -16.311 -37.929 -10.966 -2.561  0.138  2.829  C38 Q5T 34  
Q5T N39 N5  N 0 1 N N N N N N -19.081 -39.537 -11.776 -2.501  -1.607 0.452  N39 Q5T 35  
Q5T C40 C24 C 0 1 N N N N N N -20.378 -39.859 -11.923 -1.362  -2.002 1.056  C40 Q5T 36  
Q5T O41 O7  O 0 1 N N N N N N -21.225 -39.368 -11.206 -1.346  -2.192 2.254  O41 Q5T 37  
Q5T C42 C25 C 0 1 N N N N N N -20.812 -40.861 -12.995 -0.111  -2.207 0.243  C42 Q5T 38  
Q5T C43 C26 C 0 1 N N N N N N -20.874 -40.148 -14.354 1.028   -2.651 1.163  C43 Q5T 39  
Q5T O44 O8  O 0 1 N N N N N N -20.684 -41.071 -15.454 2.215   -2.846 0.392  O44 Q5T 40  
Q5T C45 C27 C 0 1 N N N N N N -21.186 -40.580 -16.711 3.345   -3.265 1.161  C45 Q5T 41  
Q5T C46 C28 C 0 1 N N N N N N -20.391 -41.208 -17.845 4.553   -3.441 0.237  C46 Q5T 42  
Q5T O47 O9  O 0 1 N N N N N N -19.188 -40.446 -17.989 4.919   -2.175 -0.315 O47 Q5T 43  
Q5T C48 C29 C 0 1 N N N N N N -18.315 -40.851 -19.062 6.042   -2.229 -1.197 C48 Q5T 44  
Q5T C50 C30 C 0 1 N N N N N N -17.705 -42.255 -18.912 6.343   -0.826 -1.726 C50 Q5T 45  
Q5T O51 O10 O 0 1 N N N N N N -16.287 -42.202 -18.699 6.752   0.014  -0.644 O51 Q5T 46  
Q5T C52 C31 C 0 1 N N N N N N -15.465 -42.900 -19.654 7.058   1.355  -1.033 C52 Q5T 47  
Q5T C53 C32 C 0 1 N N N N N N -15.064 -42.019 -20.843 7.481   2.158  0.199  C53 Q5T 48  
Q5T O54 O11 O 0 1 N N N N N N -13.921 -41.224 -20.502 8.702   1.627  0.718  O54 Q5T 49  
Q5T C55 C33 C 0 1 N N N N N N -13.083 -40.848 -21.591 9.187   2.309  1.876  C55 Q5T 50  
Q5T C56 C34 C 0 1 N N N N N N -13.684 -39.623 -22.268 10.491  1.659  2.343  C56 Q5T 51  
Q5T N57 N6  N 0 1 N N N N N N -13.460 -39.631 -23.706 11.523  1.847  1.321  N57 Q5T 52  
Q5T C58 C35 C 0 1 N N N N N N -13.538 -38.527 -24.454 12.762  1.354  1.516  C58 Q5T 53  
Q5T O59 O12 O 0 1 N N N N N N -13.807 -37.426 -23.997 13.023  0.755  2.538  O59 Q5T 54  
Q5T C60 C36 C 0 1 N N N N N N -13.268 -38.723 -25.931 13.825  1.548  0.465  C60 Q5T 55  
Q5T C61 C37 C 0 1 N N N N N N -13.614 -37.494 -26.779 15.128  0.897  0.932  C61 Q5T 56  
Q5T C62 C38 C 0 1 N N N N N N -13.058 -37.581 -28.203 16.207  1.094  -0.136 C62 Q5T 57  
Q5T C63 C39 C 0 1 N N N N N N -13.229 -38.950 -28.873 17.511  0.443  0.331  C63 Q5T 58  
Q5T C69 C40 C 0 1 N N R N N N -14.688 -39.392 -28.957 18.589  0.639  -0.736 C69 Q5T 59  
Q5T C74 C41 C 0 1 N N S N N N -14.847 -40.795 -29.538 19.907  -0.053 -0.321 C74 Q5T 60  
Q5T C77 C42 C 0 1 N N R N N N -15.821 -40.844 -30.717 21.059  0.884  -0.729 C77 Q5T 61  
Q5T C79 C43 C 0 1 N N N N N N -16.358 -39.476 -31.103 20.557  2.160  -1.350 C79 Q5T 62  
Q5T S81 S2  S 0 1 N N N N N N -15.604 -38.323 -30.013 19.089  2.399  -0.843 S81 Q5T 63  
Q5T N82 N7  N 0 1 N N N N N N -15.461 -41.731 -28.608 20.109  -1.248 -1.153 N82 Q5T 64  
Q5T N83 N8  N 0 1 N N N N N N -16.858 -41.745 -30.244 21.806  0.105  -1.730 N83 Q5T 65  
Q5T C84 C44 C 0 1 N N N N N N -16.584 -42.292 -29.062 21.201  -1.076 -1.911 C84 Q5T 66  
Q5T O85 O13 O 0 1 N N N N N N -17.190 -43.230 -28.535 21.606  -1.916 -2.690 O85 Q5T 67  
Q5T H1  H1  H 0 1 N N N N N N -17.292 -31.819 -4.534  -15.711 -0.742 -1.647 H1  Q5T 68  
Q5T H2  H2  H 0 1 N N N N N N -18.490 -30.548 -4.112  -15.118 -0.792 0.030  H2  Q5T 69  
Q5T H3  H3  H 0 1 N N N N N N -20.099 -31.575 -5.694  -13.589 -1.759 -2.428 H3  Q5T 70  
Q5T H4  H4  H 0 1 N N N N N N -18.906 -32.872 -6.038  -12.996 -1.809 -0.751 H4  Q5T 71  
Q5T H5  H5  H 0 1 N N N N N N -17.130 -24.910 -7.951  -14.260 5.839  -2.518 H5  Q5T 72  
Q5T H6  H6  H 0 1 N N N N N N -15.671 -25.955 -8.024  -15.160 6.827  -1.343 H6  Q5T 73  
Q5T H7  H7  H 0 1 N N N N N N -17.141 -26.397 -8.958  -13.685 5.967  -0.838 H7  Q5T 74  
Q5T H8  H8  H 0 1 N N N N N N -15.853 -29.666 -5.501  -15.390 1.784  0.064  H8  Q5T 75  
Q5T H9  H9  H 0 1 N N N N N N -17.277 -28.738 -4.920  -15.964 1.656  -1.616 H9  Q5T 76  
Q5T H10 H10 H 0 1 N N N N N N -17.255 -28.793 -7.818  -13.528 3.241  -0.684 H10 Q5T 77  
Q5T H11 H11 H 0 1 N N N N N N -15.657 -28.238 -7.214  -14.102 3.112  -2.364 H11 Q5T 78  
Q5T H12 H12 H 0 1 N N N N N N -18.683 -30.041 -6.575  -13.735 0.687  -2.253 H12 Q5T 79  
Q5T H13 H13 H 0 1 N N N N N N -16.443 -31.986 -6.778  -13.098 1.201  0.550  H13 Q5T 80  
Q5T H14 H14 H 0 1 N N N N N N -21.640 -33.570 -3.270  -13.035 -4.309 -1.755 H14 Q5T 81  
Q5T H15 H15 H 0 1 N N N N N N -21.787 -32.564 -4.672  -14.404 -5.168 -1.296 H15 Q5T 82  
Q5T H16 H16 H 0 1 N N N N N N -16.232 -33.141 -8.588  -10.901 -0.171 1.294  H16 Q5T 83  
Q5T H17 H17 H 0 1 N N N N N N -15.107 -31.231 -9.527  -9.965  2.237  -0.328 H17 Q5T 84  
Q5T H18 H18 H 0 1 N N N N N N -16.438 -30.957 -10.702 -11.214 2.296  0.938  H18 Q5T 85  
Q5T H19 H19 H 0 1 N N N N N N -15.969 -33.060 -11.801 -8.360  1.307  1.366  H19 Q5T 86  
Q5T H20 H20 H 0 1 N N N N N N -15.242 -34.378 -9.859  -9.686  3.949  2.125  H20 Q5T 87  
Q5T H21 H21 H 0 1 N N N N N N -14.091 -34.500 -11.232 -8.043  3.442  2.586  H21 Q5T 88  
Q5T H22 H22 H 0 1 N N N N N N -13.698 -33.462 -9.820  -8.436  3.736  0.875  H22 Q5T 89  
Q5T H23 H23 H 0 1 N N N N N N -14.802 -30.987 -12.475 -8.988  1.449  3.760  H23 Q5T 90  
Q5T H24 H24 H 0 1 N N N N N N -13.427 -31.414 -11.402 -10.630 1.957  3.300  H24 Q5T 91  
Q5T H25 H25 H 0 1 N N N N N N -13.820 -32.452 -12.814 -10.054 0.324  2.886  H25 Q5T 92  
Q5T H26 H26 H 0 1 N N N N N N -17.908 -33.124 -10.945 -9.378  -0.456 -1.182 H26 Q5T 93  
Q5T H27 H27 H 0 1 N N N N N N -19.408 -34.692 -11.198 -7.114  -1.227 -0.986 H27 Q5T 94  
Q5T H28 H28 H 0 1 N N N N N N -20.389 -32.553 -9.263  -5.649  -3.745 -0.006 H28 Q5T 95  
Q5T H29 H29 H 0 1 N N N N N N -21.034 -32.856 -10.912 -6.775  -4.927 -0.715 H29 Q5T 96  
Q5T H30 H30 H 0 1 N N N N N N -22.145 -32.844 -9.501  -6.285  -3.493 -1.649 H30 Q5T 97  
Q5T H31 H31 H 0 1 N N N N N N -20.509 -34.348 -7.551  -8.868  -3.062 1.734  H31 Q5T 98  
Q5T H32 H32 H 0 1 N N N N N N -22.224 -34.710 -7.942  -8.283  -4.675 1.261  H32 Q5T 99  
Q5T H33 H33 H 0 1 N N N N N N -20.990 -36.013 -8.025  -7.157  -3.493 1.970  H33 Q5T 100 
Q5T H34 H34 H 0 1 N N N N N N -22.937 -35.260 -10.121 -8.724  -2.794 -1.947 H34 Q5T 101 
Q5T H35 H35 H 0 1 N N N N N N -21.807 -35.306 -11.516 -9.113  -4.327 -1.130 H35 Q5T 102 
Q5T H36 H36 H 0 1 N N N N N N -21.693 -36.552 -10.227 -9.787  -2.797 -0.520 H36 Q5T 103 
Q5T H37 H37 H 0 1 N N N N N N -19.277 -36.748 -9.048  -6.277  -1.228 1.812  H37 Q5T 104 
Q5T H38 H38 H 0 1 N N N N N N -19.274 -38.897 -9.828  -3.752  -2.139 2.049  H38 Q5T 105 
Q5T H39 H39 H 0 1 N N N N N N -16.957 -39.920 -10.754 -3.592  0.734  1.035  H39 Q5T 106 
Q5T H40 H40 H 0 1 N N N N N N -17.100 -38.905 -9.279  -4.660  0.184  2.348  H40 Q5T 107 
Q5T H41 H41 H 0 1 N N N N N N -15.273 -38.174 -10.697 -2.559  1.143  3.251  H41 Q5T 108 
Q5T H42 H42 H 0 1 N N N N N N -16.419 -37.942 -12.061 -2.684  -0.592 3.629  H42 Q5T 109 
Q5T H43 H43 H 0 1 N N N N N N -16.562 -36.928 -10.585 -1.616  -0.042 2.316  H43 Q5T 110 
Q5T H44 H44 H 0 1 N N N N N N -18.392 -39.924 -12.389 -2.514  -1.455 -0.506 H44 Q5T 111 
Q5T H45 H45 H 0 1 N N N N N N -21.805 -41.262 -12.744 -0.289  -2.974 -0.511 H45 Q5T 112 
Q5T H46 H46 H 0 1 N N N N N N -20.085 -41.685 -13.044 0.162   -1.273 -0.247 H46 Q5T 113 
Q5T H47 H47 H 0 1 N N N N N N -20.085 -39.383 -14.391 1.206   -1.884 1.917  H47 Q5T 114 
Q5T H48 H48 H 0 1 N N N N N N -21.857 -39.666 -14.459 0.756   -3.586 1.653  H48 Q5T 115 
Q5T H49 H49 H 0 1 N N N N N N -21.079 -39.486 -16.748 3.572   -2.510 1.914  H49 Q5T 116 
Q5T H50 H50 H 0 1 N N N N N N -22.248 -40.848 -16.813 3.121   -4.212 1.651  H50 Q5T 117 
Q5T H51 H51 H 0 1 N N N N N N -20.973 -41.174 -18.778 5.390   -3.845 0.807  H51 Q5T 118 
Q5T H52 H52 H 0 1 N N N N N N -20.149 -42.253 -17.602 4.296   -4.129 -0.568 H52 Q5T 119 
Q5T H53 H53 H 0 1 N N N N N N -17.490 -40.126 -19.122 6.910   -2.608 -0.657 H53 Q5T 120 
Q5T H54 H54 H 0 1 N N N N N N -18.892 -40.829 -19.998 5.817   -2.892 -2.033 H54 Q5T 121 
Q5T H55 H55 H 0 1 N N N N N N -18.175 -42.757 -18.054 7.142   -0.880 -2.466 H55 Q5T 122 
Q5T H56 H56 H 0 1 N N N N N N -17.906 -42.830 -19.828 5.447   -0.412 -2.189 H56 Q5T 123 
Q5T H57 H57 H 0 1 N N N N N N -16.024 -43.768 -20.032 7.872   1.346  -1.758 H57 Q5T 124 
Q5T H58 H58 H 0 1 N N N N N N -14.552 -43.245 -19.147 6.177   1.813  -1.481 H58 Q5T 125 
Q5T H59 H59 H 0 1 N N N N N N -15.903 -41.357 -21.105 7.629   3.201  -0.081 H59 Q5T 126 
Q5T H60 H60 H 0 1 N N N N N N -14.819 -42.659 -21.704 6.703   2.093  0.960  H60 Q5T 127 
Q5T H61 H61 H 0 1 N N N N N N -13.019 -41.676 -22.312 9.370   3.355  1.631  H61 Q5T 128 
Q5T H62 H62 H 0 1 N N N N N N -12.076 -40.608 -21.218 8.445   2.247  2.672  H62 Q5T 129 
Q5T H63 H63 H 0 1 N N N N N N -13.223 -38.720 -21.842 10.814  2.121  3.275  H63 Q5T 130 
Q5T H64 H64 H 0 1 N N N N N N -14.767 -39.607 -22.077 10.328  0.593  2.503  H64 Q5T 131 
Q5T H65 H65 H 0 1 N N N N N N -13.239 -40.498 -24.152 11.315  2.326  0.503  H65 Q5T 132 
Q5T H66 H66 H 0 1 N N N N N N -13.870 -39.573 -26.286 13.502  1.085  -0.468 H66 Q5T 133 
Q5T H67 H67 H 0 1 N N N N N N -12.200 -38.949 -26.064 13.988  2.613  0.305  H67 Q5T 134 
Q5T H68 H68 H 0 1 N N N N N N -13.195 -36.601 -26.292 15.452  1.359  1.864  H68 Q5T 135 
Q5T H69 H69 H 0 1 N N N N N N -14.709 -37.402 -26.834 14.966  -0.169 1.092  H69 Q5T 136 
Q5T H70 H70 H 0 1 N N N N N N -11.983 -37.349 -28.166 15.884  0.631  -1.068 H70 Q5T 137 
Q5T H71 H71 H 0 1 N N N N N N -13.575 -36.831 -28.819 16.370  2.159  -0.296 H71 Q5T 138 
Q5T H72 H72 H 0 1 N N N N N N -12.669 -39.697 -28.292 17.834  0.905  1.264  H72 Q5T 139 
Q5T H73 H73 H 0 1 N N N N N N -12.819 -38.895 -29.892 17.348  -0.623 0.491  H73 Q5T 140 
Q5T H74 H74 H 0 1 N N N N N N -15.153 -39.343 -27.961 18.247  0.274  -1.704 H74 Q5T 141 
Q5T H75 H75 H 0 1 N N N N N N -13.864 -41.168 -29.863 19.919  -0.293 0.742  H75 Q5T 142 
Q5T H76 H76 H 0 1 N N N N N N -15.308 -41.285 -31.584 21.693  1.100  0.131  H76 Q5T 143 
Q5T H77 H77 H 0 1 N N N N N N -17.063 -39.256 -31.891 21.106  2.799  -2.026 H77 Q5T 144 
Q5T H78 H78 H 0 1 N N N N N N -15.076 -41.936 -27.708 19.543  -2.036 -1.153 H78 Q5T 145 
Q5T H79 H79 H 0 1 N N N N N N -17.695 -41.935 -30.756 22.609  0.401  -2.187 H79 Q5T 146 
Q5T H80 H80 H 0 1 N N N N N N -14.824 -37.504 -30.653 19.265  2.737  0.447  H80 Q5T 147 
# 
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 
Q5T C79 C77 SING N N 1   
Q5T C79 S81 DOUB N N 2   
Q5T C77 N83 SING N N 3   
Q5T C77 C74 SING N N 4   
Q5T N83 C84 SING N N 5   
Q5T S81 C69 SING N N 6   
Q5T C74 C69 SING N N 7   
Q5T C74 N82 SING N N 8   
Q5T C84 N82 SING N N 9   
Q5T C84 O85 DOUB N N 10  
Q5T C69 C63 SING N N 11  
Q5T C63 C62 SING N N 12  
Q5T C62 C61 SING N N 13  
Q5T C61 C60 SING N N 14  
Q5T C60 C58 SING N N 15  
Q5T C58 O59 DOUB N N 16  
Q5T C58 N57 SING N N 17  
Q5T N57 C56 SING N N 18  
Q5T C56 C55 SING N N 19  
Q5T C55 O54 SING N N 20  
Q5T C53 O54 SING N N 21  
Q5T C53 C52 SING N N 22  
Q5T C52 O51 SING N N 23  
Q5T C48 C50 SING N N 24  
Q5T C48 O47 SING N N 25  
Q5T C50 O51 SING N N 26  
Q5T O47 C46 SING N N 27  
Q5T C46 C45 SING N N 28  
Q5T C45 O44 SING N N 29  
Q5T O44 C43 SING N N 30  
Q5T C43 C42 SING N N 31  
Q5T C42 C40 SING N N 32  
Q5T O35 C34 DOUB N N 33  
Q5T C24 C22 SING N N 34  
Q5T C40 N39 SING N N 35  
Q5T C40 O41 DOUB N N 36  
Q5T N39 C36 SING N N 37  
Q5T C22 C23 SING N N 38  
Q5T C22 C21 SING N N 39  
Q5T C34 C36 SING N N 40  
Q5T C34 N33 SING N N 41  
Q5T C38 C37 SING N N 42  
Q5T C36 C37 SING N N 43  
Q5T C32 C29 SING N N 44  
Q5T C21 C19 SING N N 45  
Q5T C28 N33 SING N N 46  
Q5T C28 C29 SING N N 47  
Q5T C28 C26 SING N N 48  
Q5T N25 C26 SING N N 49  
Q5T N25 C19 SING N N 50  
Q5T C30 C29 SING N N 51  
Q5T C29 C31 SING N N 52  
Q5T C26 O27 DOUB N N 53  
Q5T C19 C16 SING N N 54  
Q5T O18 C16 DOUB N N 55  
Q5T C16 N10 SING N N 56  
Q5T C4  S1  SING N N 57  
Q5T N10 C8  SING N N 58  
Q5T C5  S1  SING N N 59  
Q5T C5  C6  SING N N 60  
Q5T O2  S1  DOUB N N 61  
Q5T S1  O3  DOUB N N 62  
Q5T C8  C6  SING N N 63  
Q5T C8  C11 SING N N 64  
Q5T C12 C11 SING N N 65  
Q5T C12 C13 SING N N 66  
Q5T C13 N14 SING N N 67  
Q5T C13 O15 DOUB N N 68  
Q5T C11 H1  SING N N 69  
Q5T C11 H2  SING N N 70  
Q5T C12 H3  SING N N 71  
Q5T C12 H4  SING N N 72  
Q5T C4  H5  SING N N 73  
Q5T C4  H6  SING N N 74  
Q5T C4  H7  SING N N 75  
Q5T C6  H8  SING N N 76  
Q5T C6  H9  SING N N 77  
Q5T C5  H10 SING N N 78  
Q5T C5  H11 SING N N 79  
Q5T C8  H12 SING N N 80  
Q5T N10 H13 SING N N 81  
Q5T N14 H14 SING N N 82  
Q5T N14 H15 SING N N 83  
Q5T C19 H16 SING N N 84  
Q5T C21 H17 SING N N 85  
Q5T C21 H18 SING N N 86  
Q5T C22 H19 SING N N 87  
Q5T C23 H20 SING N N 88  
Q5T C23 H21 SING N N 89  
Q5T C23 H22 SING N N 90  
Q5T C24 H23 SING N N 91  
Q5T C24 H24 SING N N 92  
Q5T C24 H25 SING N N 93  
Q5T N25 H26 SING N N 94  
Q5T C28 H27 SING N N 95  
Q5T C30 H28 SING N N 96  
Q5T C30 H29 SING N N 97  
Q5T C30 H30 SING N N 98  
Q5T C31 H31 SING N N 99  
Q5T C31 H32 SING N N 100 
Q5T C31 H33 SING N N 101 
Q5T C32 H34 SING N N 102 
Q5T C32 H35 SING N N 103 
Q5T C32 H36 SING N N 104 
Q5T N33 H37 SING N N 105 
Q5T C36 H38 SING N N 106 
Q5T C37 H39 SING N N 107 
Q5T C37 H40 SING N N 108 
Q5T C38 H41 SING N N 109 
Q5T C38 H42 SING N N 110 
Q5T C38 H43 SING N N 111 
Q5T N39 H44 SING N N 112 
Q5T C42 H45 SING N N 113 
Q5T C42 H46 SING N N 114 
Q5T C43 H47 SING N N 115 
Q5T C43 H48 SING N N 116 
Q5T C45 H49 SING N N 117 
Q5T C45 H50 SING N N 118 
Q5T C46 H51 SING N N 119 
Q5T C46 H52 SING N N 120 
Q5T C48 H53 SING N N 121 
Q5T C48 H54 SING N N 122 
Q5T C50 H55 SING N N 123 
Q5T C50 H56 SING N N 124 
Q5T C52 H57 SING N N 125 
Q5T C52 H58 SING N N 126 
Q5T C53 H59 SING N N 127 
Q5T C53 H60 SING N N 128 
Q5T C55 H61 SING N N 129 
Q5T C55 H62 SING N N 130 
Q5T C56 H63 SING N N 131 
Q5T C56 H64 SING N N 132 
Q5T N57 H65 SING N N 133 
Q5T C60 H66 SING N N 134 
Q5T C60 H67 SING N N 135 
Q5T C61 H68 SING N N 136 
Q5T C61 H69 SING N N 137 
Q5T C62 H70 SING N N 138 
Q5T C62 H71 SING N N 139 
Q5T C63 H72 SING N N 140 
Q5T C63 H73 SING N N 141 
Q5T C69 H74 SING N N 142 
Q5T C74 H75 SING N N 143 
Q5T C77 H76 SING N N 144 
Q5T C79 H77 SING N N 145 
Q5T N82 H78 SING N N 146 
Q5T N83 H79 SING N N 147 
Q5T S81 H80 SING N N 148 
# 
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 
Q5T InChI            InChI                1.03  "InChI=1S/C44H80N8O13S2/c1-8-31(40(56)52-39(44(4,5)6)42(58)49-32(27-29(2)3)41(57)47-30(13-14-35(45)53)16-26-67(7,60)61)48-37(55)15-18-62-20-22-64-24-25-65-23-21-63-19-17-46-36(54)12-10-9-11-34-38-33(28-66-34)50-43(59)51-38/h28-34,38-39,66H,8-27H2,1-7H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,55)(H,49,58)(H,52,56)(H2,50,51,59)/t30-,31-,32-,33-,34+,38-,39+/m0/s1" 
Q5T InChIKey         InChI                1.03  GNJWOJZWTQAVJG-ZFKAINLFSA-N                                                                                                                                                                                                                                                                                                                                           
Q5T SMILES_CANONICAL CACTVS               3.385 "CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1[SH]=C[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)CC[S](C)(=O)=O)C(C)(C)C"                                                                                                                                                                                                               
Q5T SMILES           CACTVS               3.385 "CC[CH](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[CH]1[SH]=C[CH]2NC(=O)N[CH]12)C(=O)N[CH](C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)CC[S](C)(=O)=O)C(C)(C)C"                                                                                                                                                                                                                         
Q5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)CCS(=O)(=O)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1[C@@H]2[C@H](C=S1)NC(=O)N2"                                                                                                                                                                                                                
Q5T SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)CCS(=O)(=O)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1C2C(C=S1)NC(=O)N2"                                                                                                                                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           Q5T 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q5T "Create component" 2020-05-18 PDBE 
Q5T "Initial release"  2020-06-17 RCSB 
Q5T "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            Q5T 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C6 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
