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 2020-06-12 _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 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 # # 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.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 -18.154 -31.240 -4.898 -14.824 -0.701 -1.015 C11 Q5T 1 Q5T C12 C2 C 0 1 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 -19.826 -32.987 -4.111 -14.589 -3.164 -1.172 C13 Q5T 3 Q5T C16 C4 C 0 1 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 -16.771 -25.947 -8.025 -14.568 5.922 -1.476 C4 Q5T 5 Q5T C6 C6 C 0 1 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 -16.723 -28.344 -6.966 -14.406 3.113 -1.317 C5 Q5T 7 Q5T C8 C8 C 0 1 N N S -17.764 -30.460 -6.140 -14.107 0.634 -1.229 C8 Q5T 8 Q5T S1 S1 S 0 1 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 -18.794 -27.040 -6.824 -15.850 4.539 0.367 O2 Q5T 10 Q5T O3 O2 O 0 1 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 -17.191 -31.401 -7.091 -12.984 0.740 -0.295 N10 Q5T 12 Q5T N14 N2 N 0 1 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 -19.137 -33.567 -3.311 -15.732 -3.181 -0.768 O15 Q5T 14 Q5T O18 O4 O 0 1 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 -16.834 -32.489 -9.238 -10.636 0.306 0.350 C19 Q5T 16 Q5T C21 C10 C 0 1 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 -15.187 -32.654 -11.142 -9.227 1.895 1.666 C22 Q5T 18 Q5T C23 C12 C 0 1 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 -14.242 -31.817 -12.021 -9.764 1.368 2.999 C24 Q5T 20 Q5T N25 N3 N 0 1 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 -18.434 -34.237 -9.364 -8.498 -0.838 0.591 C26 Q5T 22 Q5T O27 O5 O 0 1 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 -19.496 -34.961 -10.135 -7.337 -1.605 0.012 C28 Q5T 24 Q5T C29 C16 C 0 1 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 -21.136 -33.111 -9.847 -6.517 -3.870 -0.653 C30 Q5T 26 Q5T C31 C18 C 0 1 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 -21.910 -35.494 -10.437 -8.919 -3.264 -0.984 C32 Q5T 28 Q5T N33 N4 N 0 1 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 -19.040 -37.168 -11.025 -4.926 -1.578 0.357 C34 Q5T 30 Q5T O35 O6 O 0 1 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 -18.691 -38.624 -10.720 -3.718 -1.407 1.243 C36 Q5T 32 Q5T C37 C22 C 0 1 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 -16.311 -37.929 -10.966 -2.561 0.138 2.829 C38 Q5T 34 Q5T N39 N5 N 0 1 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 -20.378 -39.859 -11.923 -1.362 -2.002 1.056 C40 Q5T 36 Q5T O41 O7 O 0 1 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 -20.812 -40.861 -12.995 -0.111 -2.207 0.243 C42 Q5T 38 Q5T C43 C26 C 0 1 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 -20.684 -41.071 -15.454 2.215 -2.846 0.392 O44 Q5T 40 Q5T C45 C27 C 0 1 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 -20.391 -41.208 -17.845 4.553 -3.441 0.237 C46 Q5T 42 Q5T O47 O9 O 0 1 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 -18.315 -40.851 -19.062 6.042 -2.229 -1.197 C48 Q5T 44 Q5T C50 C30 C 0 1 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 -16.287 -42.202 -18.699 6.752 0.014 -0.644 O51 Q5T 46 Q5T C52 C31 C 0 1 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 -15.064 -42.019 -20.843 7.481 2.158 0.199 C53 Q5T 48 Q5T O54 O11 O 0 1 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 -13.083 -40.848 -21.591 9.187 2.309 1.876 C55 Q5T 50 Q5T C56 C34 C 0 1 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 -13.460 -39.631 -23.706 11.523 1.847 1.321 N57 Q5T 52 Q5T C58 C35 C 0 1 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 -13.807 -37.426 -23.997 13.023 0.755 2.538 O59 Q5T 54 Q5T C60 C36 C 0 1 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 -13.614 -37.494 -26.779 15.128 0.897 0.932 C61 Q5T 56 Q5T C62 C38 C 0 1 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 -13.229 -38.950 -28.873 17.511 0.443 0.331 C63 Q5T 58 Q5T C69 C40 C 0 1 N N R -14.688 -39.392 -28.957 18.589 0.639 -0.736 C69 Q5T 59 Q5T C74 C41 C 0 1 N N S -14.847 -40.795 -29.538 19.907 -0.053 -0.321 C74 Q5T 60 Q5T C77 C42 C 0 1 N N R -15.821 -40.844 -30.717 21.059 0.884 -0.729 C77 Q5T 61 Q5T C79 C43 C 0 1 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 -15.604 -38.323 -30.013 19.089 2.399 -0.843 S81 Q5T 63 Q5T N82 N7 N 0 1 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 -16.858 -41.745 -30.244 21.806 0.105 -1.730 N83 Q5T 65 Q5T C84 C44 C 0 1 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 -17.190 -43.230 -28.535 21.606 -1.916 -2.690 O85 Q5T 67 Q5T H1 H1 H 0 1 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 -18.490 -30.548 -4.112 -15.118 -0.792 0.030 H2 Q5T 69 Q5T H3 H3 H 0 1 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 -18.906 -32.872 -6.038 -12.996 -1.809 -0.751 H4 Q5T 71 Q5T H5 H5 H 0 1 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 -15.671 -25.955 -8.024 -15.160 6.827 -1.343 H6 Q5T 73 Q5T H7 H7 H 0 1 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 -15.853 -29.666 -5.501 -15.390 1.784 0.064 H8 Q5T 75 Q5T H9 H9 H 0 1 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 -17.255 -28.793 -7.818 -13.528 3.241 -0.684 H10 Q5T 77 Q5T H11 H11 H 0 1 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 -18.683 -30.041 -6.575 -13.735 0.687 -2.253 H12 Q5T 79 Q5T H13 H13 H 0 1 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 -21.640 -33.570 -3.270 -13.035 -4.309 -1.755 H14 Q5T 81 Q5T H15 H15 H 0 1 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 -16.232 -33.141 -8.588 -10.901 -0.171 1.294 H16 Q5T 83 Q5T H17 H17 H 0 1 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 -16.438 -30.957 -10.702 -11.214 2.296 0.938 H18 Q5T 85 Q5T H19 H19 H 0 1 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 -15.242 -34.378 -9.859 -9.686 3.949 2.125 H20 Q5T 87 Q5T H21 H21 H 0 1 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 -13.698 -33.462 -9.820 -8.436 3.736 0.875 H22 Q5T 89 Q5T H23 H23 H 0 1 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 -13.427 -31.414 -11.402 -10.630 1.957 3.300 H24 Q5T 91 Q5T H25 H25 H 0 1 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 -17.908 -33.124 -10.945 -9.378 -0.456 -1.182 H26 Q5T 93 Q5T H27 H27 H 0 1 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 -20.389 -32.553 -9.263 -5.649 -3.745 -0.006 H28 Q5T 95 Q5T H29 H29 H 0 1 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 -22.145 -32.844 -9.501 -6.285 -3.493 -1.649 H30 Q5T 97 Q5T H31 H31 H 0 1 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 -22.224 -34.710 -7.942 -8.283 -4.675 1.261 H32 Q5T 99 Q5T H33 H33 H 0 1 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 -22.937 -35.260 -10.121 -8.724 -2.794 -1.947 H34 Q5T 101 Q5T H35 H35 H 0 1 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 -21.693 -36.552 -10.227 -9.787 -2.797 -0.520 H36 Q5T 103 Q5T H37 H37 H 0 1 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 -19.274 -38.897 -9.828 -3.752 -2.139 2.049 H38 Q5T 105 Q5T H39 H39 H 0 1 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 -17.100 -38.905 -9.279 -4.660 0.184 2.348 H40 Q5T 107 Q5T H41 H41 H 0 1 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 -16.419 -37.942 -12.061 -2.684 -0.592 3.629 H42 Q5T 109 Q5T H43 H43 H 0 1 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 -18.392 -39.924 -12.389 -2.514 -1.455 -0.506 H44 Q5T 111 Q5T H45 H45 H 0 1 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 -20.085 -41.685 -13.044 0.162 -1.273 -0.247 H46 Q5T 113 Q5T H47 H47 H 0 1 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 -21.857 -39.666 -14.459 0.756 -3.586 1.653 H48 Q5T 115 Q5T H49 H49 H 0 1 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 -22.248 -40.848 -16.813 3.121 -4.212 1.651 H50 Q5T 117 Q5T H51 H51 H 0 1 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 -20.149 -42.253 -17.602 4.296 -4.129 -0.568 H52 Q5T 119 Q5T H53 H53 H 0 1 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 -18.892 -40.829 -19.998 5.817 -2.892 -2.033 H54 Q5T 121 Q5T H55 H55 H 0 1 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 -17.906 -42.830 -19.828 5.447 -0.412 -2.189 H56 Q5T 123 Q5T H57 H57 H 0 1 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 -14.552 -43.245 -19.147 6.177 1.813 -1.481 H58 Q5T 125 Q5T H59 H59 H 0 1 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 -14.819 -42.659 -21.704 6.703 2.093 0.960 H60 Q5T 127 Q5T H61 H61 H 0 1 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 -12.076 -40.608 -21.218 8.445 2.247 2.672 H62 Q5T 129 Q5T H63 H63 H 0 1 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 -14.767 -39.607 -22.077 10.328 0.593 2.503 H64 Q5T 131 Q5T H65 H65 H 0 1 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 -13.870 -39.573 -26.286 13.502 1.085 -0.468 H66 Q5T 133 Q5T H67 H67 H 0 1 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 -13.195 -36.601 -26.292 15.452 1.359 1.864 H68 Q5T 135 Q5T H69 H69 H 0 1 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 -11.983 -37.349 -28.166 15.884 0.631 -1.068 H70 Q5T 137 Q5T H71 H71 H 0 1 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 -12.669 -39.697 -28.292 17.834 0.905 1.264 H72 Q5T 139 Q5T H73 H73 H 0 1 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 -15.153 -39.343 -27.961 18.247 0.274 -1.704 H74 Q5T 141 Q5T H75 H75 H 0 1 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 -15.308 -41.285 -31.584 21.693 1.100 0.131 H76 Q5T 143 Q5T H77 H77 H 0 1 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 -15.076 -41.936 -27.708 19.543 -2.036 -1.153 H78 Q5T 145 Q5T H79 H79 H 0 1 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 -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 ##