data_KUT # _chem_comp.id KUT _chem_comp.name "KUT [2-(2-[2-(2-[2-(Octadecandioyl-gamma-Glu)amino]ethoxy)ethoxy]acetylamino)ethoxy]ethoxy)acetyl]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H63 N3 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-28 _chem_comp.pdbx_modified_date 2020-07-10 _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 717.888 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KUT _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 6S4J _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 KUT C28 C1 C 0 1 N N N -43.956 13.819 67.492 7.576 -6.146 0.179 C28 KUT 1 KUT C29 C2 C 0 1 N N N -43.949 13.161 68.868 6.706 -7.372 -0.105 C29 KUT 2 KUT C30 C3 C 0 1 N N N -44.707 13.463 71.109 4.551 -8.024 -0.925 C30 KUT 3 KUT C27 C4 C 0 1 N N N -46.292 14.046 66.732 7.559 -4.214 1.664 C27 KUT 4 KUT C26 C5 C 0 1 N N N -46.303 12.584 66.349 6.930 -3.394 2.760 C26 KUT 5 KUT C23 C6 C 0 1 N N N -44.959 11.302 61.210 9.043 1.732 3.149 C23 KUT 6 KUT C22 C7 C 0 1 N N N -44.267 12.648 61.032 8.975 2.513 1.835 C22 KUT 7 KUT C21 C8 C 0 1 N N N -45.078 14.584 62.271 7.328 3.782 0.563 C21 KUT 8 KUT C19 C9 C 0 1 N N N -45.641 16.870 63.175 5.871 5.119 -0.933 C19 KUT 9 KUT C14 C10 C 0 1 N N N -44.538 21.119 57.948 -1.151 2.931 -0.843 C14 KUT 10 KUT C15 C11 C 0 1 N N N -45.031 20.769 59.350 -0.158 4.084 -0.681 C15 KUT 11 KUT C16 C12 C 0 1 N N N -45.058 19.269 59.500 1.235 3.621 -1.112 C16 KUT 12 KUT C13 C13 C 0 1 N N N -44.856 22.564 57.586 -2.545 3.394 -0.412 C13 KUT 13 KUT C12 C14 C 0 1 N N N -44.170 23.023 56.309 -3.538 2.242 -0.575 C12 KUT 14 KUT C11 C15 C 0 1 N N N -44.672 22.287 55.085 -4.931 2.704 -0.144 C11 KUT 15 KUT O10 O1 O 0 1 N N N -45.651 19.360 64.631 3.682 6.280 -3.260 O10 KUT 16 KUT C6 C16 C 0 1 N N N -47.543 24.805 45.827 -14.476 -0.055 0.930 C6 KUT 17 KUT C5 C17 C 0 1 N N N -47.221 25.222 47.267 -13.083 -0.518 0.500 C5 KUT 18 KUT C4 C18 C 0 1 N N N -47.393 24.037 48.235 -12.090 0.635 0.662 C4 KUT 19 KUT C2 C19 C 0 1 N N N -46.554 23.142 50.466 -9.703 1.325 0.393 C2 KUT 20 KUT C1 C20 C 0 1 N N N -45.562 23.538 51.554 -8.310 0.862 -0.038 C1 KUT 21 KUT C8 C21 C 0 1 N N N -47.014 25.263 43.457 -16.862 -0.745 1.199 C8 KUT 22 KUT C7 C22 C 0 1 N N N -47.522 25.908 44.753 -15.469 -1.207 0.768 C7 KUT 23 KUT N N1 N 0 1 N N N -46.143 18.733 61.552 3.510 4.579 -1.273 N KUT 24 KUT C C23 C 0 1 N N N -45.508 22.581 52.736 -7.317 2.015 0.125 C KUT 25 KUT O O2 O 0 1 N N N -46.796 25.767 41.106 -17.462 -2.949 0.623 O KUT 26 KUT C10 C24 C 0 1 N N N -44.853 23.257 53.933 -5.924 1.552 -0.306 C10 KUT 27 KUT C17 C25 C 0 1 N N N -44.980 18.782 60.925 2.213 4.757 -0.952 C17 KUT 28 KUT C18 C26 C 0 1 N N S -46.508 18.074 62.812 4.461 5.682 -1.118 C18 KUT 29 KUT C20 C27 C 0 1 N N N -46.133 15.661 62.385 5.939 4.337 0.381 C20 KUT 30 KUT C24 C28 C 0 1 N N N -44.676 10.842 63.522 8.177 -0.212 4.251 C24 KUT 31 KUT C25 C29 C 0 1 N N N -45.348 10.998 64.882 7.232 -1.399 4.054 C25 KUT 32 KUT C3 C30 C 0 1 N N N -47.026 24.366 49.681 -10.696 0.172 0.231 C3 KUT 33 KUT C31 C31 C 0 1 N N N -43.347 13.471 71.800 3.239 -7.459 -1.473 C31 KUT 34 KUT C32 C32 C 0 1 N N N -43.227 15.836 72.099 2.317 -6.245 -3.323 C32 KUT 35 KUT C33 C33 C 0 1 N N N -43.593 16.824 71.017 2.690 -5.592 -4.628 C33 KUT 36 KUT C34 C34 C 0 1 N N N -46.618 19.079 63.942 4.425 6.553 -2.347 C34 KUT 37 KUT C9 C35 C 0 1 N N N -47.356 26.002 42.178 -17.840 -1.880 1.039 C9 KUT 38 KUT N1 N2 N 0 1 N N N -45.188 13.751 61.222 7.625 3.053 1.658 N1 KUT 39 KUT N2 N3 N 0 1 N N N -45.180 14.567 67.259 6.964 -5.348 1.245 N2 KUT 40 KUT O1 O3 O 0 1 N N N -48.313 26.913 42.168 -19.132 -1.703 1.359 O1 KUT 41 KUT O11 O4 O 0 1 N N N -47.779 19.685 64.207 5.220 7.632 -2.429 O11 KUT 42 KUT O2 O5 O 0 1 N N N -43.918 18.410 61.371 1.833 5.830 -0.535 O2 KUT 43 KUT O3 O6 O 0 1 N N N -44.194 14.501 63.118 8.180 3.990 -0.275 O3 KUT 44 KUT O4 O7 O 0 1 N N N -45.579 11.246 62.494 8.187 0.590 3.069 O4 KUT 45 KUT O5 O8 O 0 1 N N N -45.514 12.383 65.178 7.742 -2.249 3.025 O5 KUT 46 KUT O6 O9 O 0 1 N N N -47.295 14.718 66.554 8.601 -3.853 1.159 O6 KUT 47 KUT O7 O10 O 0 1 N N N -44.604 14.020 69.799 5.444 -6.950 -0.625 O7 KUT 48 KUT O8 O11 O 0 1 N N N -42.642 14.678 71.504 3.484 -6.811 -2.723 O8 KUT 49 KUT O9 O12 O 0 1 N N N -44.420 16.474 70.195 2.121 -5.907 -5.646 O9 KUT 50 KUT H51 H1 H 0 1 N N N -43.864 13.038 66.723 8.569 -6.469 0.491 H51 KUT 51 KUT H52 H2 H 0 1 N N N -43.100 14.506 67.421 7.659 -5.542 -0.725 H52 KUT 52 KUT H53 H3 H 0 1 N N N -44.479 12.198 68.819 7.205 -8.011 -0.834 H53 KUT 53 KUT H54 H4 H 0 1 N N N -42.911 12.992 69.190 6.550 -7.928 0.820 H54 KUT 54 KUT H55 H5 H 0 1 N N N -45.418 14.059 71.701 4.350 -8.594 -0.018 H55 KUT 55 KUT H56 H6 H 0 1 N N N -45.069 12.427 71.035 5.004 -8.677 -1.671 H56 KUT 56 KUT H48 H7 H 0 1 N N N -47.337 12.267 66.151 5.937 -3.070 2.447 H48 KUT 57 KUT H49 H8 H 0 1 N N N -45.888 11.987 67.175 6.847 -3.998 3.664 H49 KUT 58 KUT H42 H9 H 0 1 N N N -45.724 11.178 60.429 10.068 1.405 3.324 H42 KUT 59 KUT H43 H10 H 0 1 N N N -44.216 10.495 61.127 8.720 2.372 3.969 H43 KUT 60 KUT H41 H11 H 0 1 N N N -43.454 12.731 61.768 9.693 3.332 1.862 H41 KUT 61 KUT H40 H12 H 0 1 N N N -43.849 12.703 60.016 9.212 1.849 1.004 H40 KUT 62 KUT H36 H13 H 0 1 N N N -45.722 16.666 64.253 6.108 4.454 -1.763 H36 KUT 63 KUT H35 H14 H 0 1 N N N -44.592 17.078 62.919 6.589 5.938 -0.906 H35 KUT 64 KUT H29 H15 H 0 1 N N N -45.026 20.453 57.221 -1.179 2.620 -1.888 H29 KUT 65 KUT H28 H16 H 0 1 N N N -43.449 20.972 57.906 -0.839 2.092 -0.222 H28 KUT 66 KUT H31 H17 H 0 1 N N N -44.352 21.202 60.099 -0.471 4.923 -1.303 H31 KUT 67 KUT H30 H18 H 0 1 N N N -46.044 21.173 59.496 -0.131 4.396 0.363 H30 KUT 68 KUT H33 H19 H 0 1 N N N -45.995 18.896 59.060 1.548 2.782 -0.491 H33 KUT 69 KUT H32 H20 H 0 1 N N N -44.203 18.853 58.947 1.207 3.310 -2.156 H32 KUT 70 KUT H27 H21 H 0 1 N N N -44.528 23.212 58.412 -2.517 3.706 0.632 H27 KUT 71 KUT H26 H22 H 0 1 N N N -45.944 22.661 57.453 -2.857 4.233 -1.034 H26 KUT 72 KUT H25 H23 H 0 1 N N N -43.088 22.848 56.407 -3.565 1.930 -1.619 H25 KUT 73 KUT H24 H24 H 0 1 N N N -44.357 24.099 56.175 -3.225 1.403 0.047 H24 KUT 74 KUT H23 H25 H 0 1 N N N -45.637 21.812 55.316 -4.903 3.016 0.900 H23 KUT 75 KUT H22 H26 H 0 1 N N N -43.942 21.515 54.800 -5.243 3.543 -0.765 H22 KUT 76 KUT H14 H27 H 0 1 N N N -48.550 24.363 45.828 -14.449 0.257 1.975 H14 KUT 77 KUT H13 H28 H 0 1 N N N -46.808 24.042 45.532 -14.789 0.784 0.309 H13 KUT 78 KUT H12 H29 H 0 1 N N N -46.181 25.578 47.315 -12.770 -1.357 1.121 H12 KUT 79 KUT H11 H30 H 0 1 N N N -47.900 26.033 47.567 -13.110 -0.829 -0.545 H11 KUT 80 KUT H10 H31 H 0 1 N N N -48.445 23.717 48.208 -12.402 1.474 0.040 H10 KUT 81 KUT H9 H32 H 0 1 N N N -46.750 23.213 47.893 -12.062 0.947 1.706 H9 KUT 82 KUT H6 H33 H 0 1 N N N -47.424 22.657 50.932 -9.676 1.636 1.437 H6 KUT 83 KUT H5 H34 H 0 1 N N N -46.068 22.438 49.775 -10.016 2.164 -0.228 H5 KUT 84 KUT H4 H35 H 0 1 N N N -44.559 23.586 51.104 -7.998 0.023 0.584 H4 KUT 85 KUT H3 H36 H 0 1 N N N -45.843 24.533 51.930 -8.338 0.550 -1.082 H3 KUT 86 KUT H18 H37 H 0 1 N N N -47.446 24.253 43.390 -16.835 -0.433 2.243 H18 KUT 87 KUT H17 H38 H 0 1 N N N -45.918 25.190 43.523 -17.175 0.094 0.578 H17 KUT 88 KUT H16 H39 H 0 1 N N N -46.848 26.721 45.060 -15.497 -1.519 -0.276 H16 KUT 89 KUT H15 H40 H 0 1 N N N -48.535 26.309 44.603 -15.156 -2.047 1.390 H15 KUT 90 KUT H34 H41 H 0 1 N N N -46.889 19.220 61.098 3.814 3.720 -1.607 H34 KUT 91 KUT H2 H42 H 0 1 N N N -46.531 22.278 53.005 -7.630 2.854 -0.497 H2 KUT 92 KUT H1 H43 H 0 1 N N N -44.924 21.692 52.457 -7.290 2.326 1.169 H1 KUT 93 KUT H21 H44 H 0 1 N N N -43.868 23.643 53.632 -5.951 1.240 -1.350 H21 KUT 94 KUT H20 H45 H 0 1 N N N -45.488 24.092 54.264 -5.611 0.713 0.315 H20 KUT 95 KUT H H46 H 0 1 N N N -47.523 17.675 62.668 4.189 6.276 -0.244 H KUT 96 KUT H38 H47 H 0 1 N N N -46.414 15.990 61.374 5.221 3.518 0.354 H38 KUT 97 KUT H37 H48 H 0 1 N N N -47.014 15.241 62.892 5.702 5.002 1.212 H37 KUT 98 KUT H44 H49 H 0 1 N N N -44.396 9.789 63.370 7.836 0.388 5.095 H44 KUT 99 KUT H45 H50 H 0 1 N N N -43.774 11.470 63.485 9.184 -0.579 4.450 H45 KUT 100 KUT H46 H51 H 0 1 N N N -46.332 10.507 64.862 7.156 -1.962 4.985 H46 KUT 101 KUT H47 H52 H 0 1 N N N -44.721 10.531 65.656 6.246 -1.034 3.769 H47 KUT 102 KUT H8 H53 H 0 1 N N N -46.219 25.114 49.677 -10.384 -0.667 0.853 H8 KUT 103 KUT H7 H54 H 0 1 N N N -47.911 24.785 50.182 -10.724 -0.140 -0.813 H7 KUT 104 KUT H57 H55 H 0 1 N N N -43.493 13.395 72.888 2.526 -8.271 -1.618 H57 KUT 105 KUT H58 H56 H 0 1 N N N -42.757 12.612 71.448 2.829 -6.739 -0.764 H58 KUT 106 KUT H60 H57 H 0 1 N N N -42.506 16.298 72.790 1.889 -5.500 -2.652 H60 KUT 107 KUT H59 H58 H 0 1 N N N -44.132 15.547 72.653 1.585 -7.032 -3.506 H59 KUT 108 KUT H61 H59 H 0 1 N N N -43.139 17.803 70.974 3.466 -4.841 -4.654 H61 KUT 109 KUT H39 H60 H 0 1 N N N -45.922 13.895 60.558 6.944 2.886 2.328 H39 KUT 110 KUT H50 H61 H 0 1 N N N -45.191 15.535 67.509 6.131 -5.637 1.648 H50 KUT 111 KUT H19 H62 H 0 1 N N N -48.416 27.255 41.288 -19.722 -2.460 1.239 H19 KUT 112 KUT H62 H63 H 0 1 N N N -47.666 20.280 64.939 5.161 8.160 -3.237 H62 KUT 113 # # 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 KUT O C9 DOUB N N 1 KUT O1 C9 SING N N 2 KUT C9 C8 SING N N 3 KUT C8 C7 SING N N 4 KUT C7 C6 SING N N 5 KUT C6 C5 SING N N 6 KUT C5 C4 SING N N 7 KUT C4 C3 SING N N 8 KUT C3 C2 SING N N 9 KUT C2 C1 SING N N 10 KUT C1 C SING N N 11 KUT C C10 SING N N 12 KUT C10 C11 SING N N 13 KUT C11 C12 SING N N 14 KUT C12 C13 SING N N 15 KUT C13 C14 SING N N 16 KUT C14 C15 SING N N 17 KUT C15 C16 SING N N 18 KUT C16 C17 SING N N 19 KUT C17 O2 DOUB N N 20 KUT C17 N SING N N 21 KUT C22 C23 SING N N 22 KUT C22 N1 SING N N 23 KUT C23 O4 SING N N 24 KUT N1 C21 SING N N 25 KUT N C18 SING N N 26 KUT C21 C20 SING N N 27 KUT C21 O3 DOUB N N 28 KUT C20 C19 SING N N 29 KUT O4 C24 SING N N 30 KUT C18 C19 SING N N 31 KUT C18 C34 SING N N 32 KUT C24 C25 SING N N 33 KUT C34 O11 SING N N 34 KUT C34 O10 DOUB N N 35 KUT C25 O5 SING N N 36 KUT O5 C26 SING N N 37 KUT C26 C27 SING N N 38 KUT O6 C27 DOUB N N 39 KUT C27 N2 SING N N 40 KUT N2 C28 SING N N 41 KUT C28 C29 SING N N 42 KUT C29 O7 SING N N 43 KUT O7 C30 SING N N 44 KUT O9 C33 DOUB N N 45 KUT C33 C32 SING N N 46 KUT C30 C31 SING N N 47 KUT O8 C31 SING N N 48 KUT O8 C32 SING N N 49 KUT C28 H51 SING N N 50 KUT C28 H52 SING N N 51 KUT C29 H53 SING N N 52 KUT C29 H54 SING N N 53 KUT C30 H55 SING N N 54 KUT C30 H56 SING N N 55 KUT C26 H48 SING N N 56 KUT C26 H49 SING N N 57 KUT C23 H42 SING N N 58 KUT C23 H43 SING N N 59 KUT C22 H41 SING N N 60 KUT C22 H40 SING N N 61 KUT C19 H36 SING N N 62 KUT C19 H35 SING N N 63 KUT C14 H29 SING N N 64 KUT C14 H28 SING N N 65 KUT C15 H31 SING N N 66 KUT C15 H30 SING N N 67 KUT C16 H33 SING N N 68 KUT C16 H32 SING N N 69 KUT C13 H27 SING N N 70 KUT C13 H26 SING N N 71 KUT C12 H25 SING N N 72 KUT C12 H24 SING N N 73 KUT C11 H23 SING N N 74 KUT C11 H22 SING N N 75 KUT C6 H14 SING N N 76 KUT C6 H13 SING N N 77 KUT C5 H12 SING N N 78 KUT C5 H11 SING N N 79 KUT C4 H10 SING N N 80 KUT C4 H9 SING N N 81 KUT C2 H6 SING N N 82 KUT C2 H5 SING N N 83 KUT C1 H4 SING N N 84 KUT C1 H3 SING N N 85 KUT C8 H18 SING N N 86 KUT C8 H17 SING N N 87 KUT C7 H16 SING N N 88 KUT C7 H15 SING N N 89 KUT N H34 SING N N 90 KUT C H2 SING N N 91 KUT C H1 SING N N 92 KUT C10 H21 SING N N 93 KUT C10 H20 SING N N 94 KUT C18 H SING N N 95 KUT C20 H38 SING N N 96 KUT C20 H37 SING N N 97 KUT C24 H44 SING N N 98 KUT C24 H45 SING N N 99 KUT C25 H46 SING N N 100 KUT C25 H47 SING N N 101 KUT C3 H8 SING N N 102 KUT C3 H7 SING N N 103 KUT C31 H57 SING N N 104 KUT C31 H58 SING N N 105 KUT C32 H60 SING N N 106 KUT C32 H59 SING N N 107 KUT C33 H61 SING N N 108 KUT N1 H39 SING N N 109 KUT N2 H50 SING N N 110 KUT O1 H19 SING N N 111 KUT O11 H62 SING N N 112 # # 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 KUT InChI InChI 1.03 "InChI=1S/C35H63N3O12/c39-21-24-49-26-25-47-23-20-37-33(42)29-50-28-27-48-22-19-36-31(40)18-17-30(35(45)46)38-32(41)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-34(43)44/h21,30H,1-20,22-29H2,(H,36,40)(H,37,42)(H,38,41)(H,43,44)(H,45,46)/t30-/m0/s1" KUT InChIKey InChI 1.03 AJSAGMJPNUAXMY-PMERELPUSA-N KUT SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(O)=O" KUT SMILES CACTVS 3.385 "OC(=O)CCCCCCCCCCCCCCCCC(=O)N[CH](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(O)=O" KUT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCCCCCCCC(=O)O)CCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(=O)O" KUT SMILES "OpenEye OEToolkits" 2.0.7 "C(CCCCCCCCC(=O)O)CCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC=O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id KUT _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 "18-[[(2~{S})-1-oxidanyl-1,5-bis(oxidanylidene)-5-[2-[2-[2-oxidanylidene-2-[2-[2-(2-oxidanylideneethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxidanylidene-octadecanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KUT "Create component" 2019-06-28 PDBE KUT "Initial release" 2020-07-15 RCSB ##