data_T17 # _chem_comp.id T17 _chem_comp.name "{[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H68 N6 O13" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-10 _chem_comp.pdbx_modified_date 2023-11-03 _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 865.022 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T17 _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 4P6F _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 T17 C1 C1 C 0 1 N N N N N N -13.611 120.479 170.219 4.768 -3.854 0.592 C1 T17 1 T17 C2 C2 C 0 1 N N S N N N -13.055 121.024 168.908 3.230 -3.811 0.461 C2 T17 2 T17 C3 C3 C 0 1 N N R N N N -13.934 122.093 168.221 2.759 -3.030 -0.742 C3 T17 3 T17 C4 C4 C 0 1 N N R N N N -12.765 119.862 167.966 2.644 -3.378 1.712 C4 T17 4 T17 O5 O1 O 0 1 N N N N N N -11.818 121.695 169.134 2.771 -5.225 0.097 O5 T17 5 T17 N6 N1 N 0 1 N N N N N N -12.949 123.070 167.741 1.642 -3.838 -1.241 N6 T17 6 T17 C7 C5 C 0 1 N N R N N N -14.950 122.724 169.202 3.728 -2.568 -1.803 C7 T17 7 T17 C8 C6 C 0 1 N N N N N N -11.302 119.452 168.028 2.426 -4.553 2.655 C8 T17 8 T17 O9 O2 O 0 1 N N N N N N -13.556 118.737 168.324 3.474 -2.378 2.336 O9 T17 9 T17 C10 C7 C 0 1 N N N N N N -11.761 122.873 168.296 1.794 -5.107 -0.817 C10 T17 10 T17 C12 C8 C 0 1 N N N N N N -14.406 123.876 170.057 3.706 -3.586 -2.953 C12 T17 11 T17 C13 C9 C 0 1 N N N N N N -16.234 123.145 168.523 3.405 -1.273 -2.261 C13 T17 12 T17 C14 C10 C 0 1 N N N N N N -10.589 119.816 166.745 1.629 -4.086 3.875 C14 T17 13 T17 C15 C11 C 0 1 N N N N N N -14.341 118.285 167.190 2.953 -1.183 2.636 C15 T17 14 T17 O16 O3 O 0 1 N N N N N N -10.740 123.525 168.149 1.181 -6.069 -1.264 O16 T17 15 T17 O18 O4 O 0 1 N N N N N N -16.260 124.001 167.654 2.235 -0.945 -2.234 O18 T17 16 T17 C19 C12 C 0 1 N N R N N N -17.524 122.497 168.923 4.452 -0.212 -2.713 C19 T17 17 T17 O20 O5 O 0 1 N N N N N N -14.299 118.914 166.146 1.787 -0.915 2.473 O20 T17 18 T17 C21 C13 C 0 1 N N R N N N -15.192 117.052 167.316 3.870 -0.129 3.347 C21 T17 19 T17 C23 C14 C 0 1 N N N N N N -17.903 122.895 170.345 5.816 -0.797 -2.955 C23 T17 20 T17 C24 C15 C 0 1 N N N N N N -17.344 120.992 168.780 4.402 1.083 -1.942 C24 T17 21 T17 C25 C16 C 0 1 N N N N N N -14.816 116.053 166.226 3.634 -0.209 4.812 C25 T17 22 T17 C26 C17 C 0 1 N N N N N N -16.634 117.461 167.150 3.529 1.245 2.798 C26 T17 23 T17 C11 C18 C 0 1 N N R N N N -17.863 120.419 167.461 4.891 1.036 -0.507 C11 T17 24 T17 O29 O6 O 0 1 N N N N N N -17.194 117.318 166.077 2.540 1.726 3.126 O29 T17 25 T17 C30 C19 C 0 1 N N R N N N -17.369 118.083 168.304 4.511 1.909 1.823 C30 T17 26 T17 O32 O7 O 0 1 N N N N N N -16.807 120.286 166.510 6.174 1.699 -0.528 O32 T17 27 T17 C33 C20 C 0 1 N N N N N N -18.938 121.319 166.862 5.093 -0.332 -0.009 C33 T17 28 T17 C34 C21 C 0 1 N N R N N N -18.446 119.049 167.790 3.920 1.791 0.401 C34 T17 29 T17 C35 C22 C 0 1 N N N N N N -17.920 116.973 169.195 4.696 3.281 2.250 C35 T17 30 T17 C38 C23 C 0 1 N N N N N N -16.469 121.350 165.618 7.108 1.128 -1.446 C38 T17 31 T17 O39 O8 O 0 1 N N N N N N -19.444 119.279 168.781 3.711 3.109 -0.138 O39 T17 32 T17 C42 C24 C 0 1 N N S N N N -20.720 118.718 168.481 2.421 3.656 0.147 C42 T17 33 T17 C44 C25 C 0 1 N N R N N N -21.466 118.492 169.779 2.354 5.098 -0.362 C44 T17 34 T17 O45 O9 O 0 1 N N N N N N -21.518 119.579 167.677 1.418 2.875 -0.506 O45 T17 35 T17 O48 O10 O 0 1 N N N N N N -20.588 117.824 170.699 3.318 5.894 0.331 O48 T17 36 T17 C49 C26 C 0 1 N N S N N N -22.727 117.699 169.446 0.951 5.656 -0.108 C49 T17 37 T17 C50 C27 C 0 1 N N R N N N -22.650 118.859 167.190 0.083 3.322 -0.266 C50 T17 38 T17 N53 N2 N 0 1 N N N N N N -23.552 117.487 170.650 0.854 7.014 -0.661 N53 T17 39 T17 C54 C28 C 0 1 N N N N N N -23.528 118.416 168.359 -0.078 4.751 -0.791 C54 T17 40 T17 C55 C29 C 0 1 N N N N N N -23.410 119.735 166.204 -0.902 2.399 -0.987 C55 T17 41 T17 C57 C30 C 0 1 N N N N N N -24.981 117.348 170.320 0.961 6.995 -2.126 C57 T17 42 T17 C58 C31 C 0 1 N N N N N N -23.093 116.279 171.340 -0.389 7.669 -0.233 C58 T17 43 T17 C28 C32 C 0 1 N N N N N N -13.085 123.806 166.731 0.494 -3.391 -2.122 C28 T17 44 T17 C17 C33 C 0 1 N N N N N N -13.513 125.266 167.125 -0.694 -2.990 -1.245 C17 T17 45 T17 C83 C34 C 0 1 N N N N N N -12.338 126.265 167.283 -1.893 -2.655 -2.134 C83 T17 46 T17 N80 N3 N 0 1 Y N N N N N -12.688 127.401 168.145 -3.031 -2.271 -1.295 N80 T17 47 T17 N81 N4 N 0 1 Y N N N N N -13.378 127.282 169.326 -3.532 -2.971 -0.338 N81 T17 48 T17 N82 N5 N 0 1 Y N N N N N -12.711 127.982 170.286 -4.522 -2.347 0.197 N82 T17 49 T17 C78 C35 C 0 1 Y N N N N N -11.887 128.887 169.668 -4.688 -1.178 -0.433 C78 T17 50 T17 C79 C36 C 0 1 Y N N N N N -11.965 128.629 168.273 -3.732 -1.117 -1.389 C79 T17 51 T17 C93 C37 C 0 1 N N N N N N -7.393 129.806 169.445 -9.549 -0.333 0.068 C93 T17 52 T17 C92 C38 C 0 1 N N N N N N -8.688 129.593 170.260 -8.179 0.294 0.120 C92 T17 53 T17 O93 O11 O 0 1 N N N N N N -6.427 130.357 169.952 -9.667 -1.513 -0.188 O93 T17 54 T17 C91 C39 C 0 1 N N N N N N -9.852 130.534 169.882 -7.121 -0.768 -0.185 C91 T17 55 T17 C90 C40 C 0 1 N N N N N N -11.208 130.054 170.429 -5.731 -0.132 -0.132 C90 T17 56 T17 O O12 O 0 1 N N N Y N Y -8.998 128.988 165.237 -12.682 1.992 0.789 O T17 57 T17 N N6 N 0 1 N N N N N N -7.313 129.336 168.090 -10.643 0.418 0.306 N T17 58 T17 CA C41 C 0 1 N N N N N N -8.491 128.663 167.535 -11.974 -0.191 0.256 CA T17 59 T17 C C42 C 0 1 N N N Y N Y -9.095 129.420 166.386 -13.017 0.854 0.556 C T17 60 T17 OXT O13 O 0 1 N Y N Y N Y -9.779 130.516 166.713 -14.317 0.522 0.566 OXT T17 61 T17 H1 H1 H 0 1 N N N N N N -13.822 121.314 170.903 5.203 -4.193 -0.349 H1 T17 62 T17 H2 H2 H 0 1 N N N N N N -14.540 119.924 170.021 5.141 -2.857 0.826 H2 T17 63 T17 H3 H3 H 0 1 N N N N N N -12.872 119.806 170.679 5.046 -4.542 1.390 H3 T17 64 T17 H4 H4 H 0 1 N N N N N N -14.472 121.639 167.376 2.288 -2.092 -0.331 H4 T17 65 T17 H5 H5 H 0 1 N N N N N N -13.000 120.176 166.938 1.626 -2.898 1.502 H5 T17 66 T17 H6 H6 H 0 1 N N N N N N -15.223 121.925 169.908 4.793 -2.623 -1.448 H6 T17 67 T17 H7 H7 H 0 1 N N N N N N -11.238 118.364 168.180 1.873 -5.337 2.138 H7 T17 68 T17 H8 H8 H 0 1 N N N N N N -10.818 119.969 168.869 3.391 -4.943 2.979 H8 T17 69 T17 H9 H9 H 0 1 N N N N N N -15.202 124.252 170.716 2.726 -3.574 -3.430 H9 T17 70 T17 H10 H10 H 0 1 N N N N N N -13.565 123.514 170.667 4.469 -3.324 -3.685 H10 T17 71 T17 H11 H11 H 0 1 N N N N N N -14.060 124.688 169.401 3.906 -4.583 -2.559 H11 T17 72 T17 H12 H12 H 0 1 N N N N N N -9.534 119.511 166.812 1.472 -4.927 4.550 H12 T17 73 T17 H13 H13 H 0 1 N N N N N N -11.067 119.299 165.900 2.182 -3.303 4.392 H13 T17 74 T17 H14 H14 H 0 1 N N N N N N -10.647 120.903 166.589 0.664 -3.697 3.550 H14 T17 75 T17 H15 H15 H 0 1 N N N N N N -18.320 122.826 168.239 4.017 0.090 -3.804 H15 T17 76 T17 H16 H16 H 0 1 N N N N N N -15.044 116.593 168.305 4.873 -0.433 3.187 H16 T17 77 T17 H17 H17 H 0 1 N N N N N N -18.851 122.411 170.621 5.737 -1.622 -3.662 H17 T17 78 T17 H18 H18 H 0 1 N N N N N N -17.112 122.574 171.039 6.473 -0.030 -3.363 H18 T17 79 T17 H19 H19 H 0 1 N N N N N N -18.019 123.987 170.401 6.226 -1.164 -2.014 H19 T17 80 T17 H20 H20 H 0 1 N N N N N N -17.882 120.501 169.604 4.955 1.781 -2.501 H20 T17 81 T17 H21 H21 H 0 1 N N N N N N -16.270 120.765 168.856 3.392 1.440 -1.922 H21 T17 82 T17 H22 H22 H 0 1 N N N N N N -13.764 115.755 166.348 3.878 -1.212 5.164 H22 T17 83 T17 H23 H23 H 0 1 N N N N N N -15.460 115.165 166.305 4.265 0.519 5.321 H23 T17 84 T17 H24 H24 H 0 1 N N N N N N -14.953 116.519 165.239 2.587 0.006 5.024 H24 T17 85 T17 H25 H25 H 0 1 N N N N N N -16.649 118.666 168.896 5.479 1.353 1.868 H25 T17 86 T17 H26 H26 H 0 1 N N N N N N -19.763 121.434 167.581 4.173 -0.903 -0.131 H26 T17 87 T17 H27 H27 H 0 1 N N N N N N -18.507 122.306 166.637 5.895 -0.809 -0.573 H27 T17 88 T17 H28 H28 H 0 1 N N N N N N -19.320 120.866 165.935 5.363 -0.298 1.047 H28 T17 89 T17 H29 H29 H 0 1 N N N N N N -18.899 118.625 166.882 2.970 1.268 0.352 H29 T17 90 T17 H30 H30 H 0 1 N N N N N N -18.460 117.418 170.044 5.099 3.295 3.263 H30 T17 91 T17 H31 H31 H 0 1 N N N N N N -18.608 116.343 168.612 5.390 3.781 1.576 H31 T17 92 T17 H32 H32 H 0 1 N N N N N N -17.089 116.358 169.571 3.737 3.799 2.234 H32 T17 93 T17 H33 H33 H 0 1 N N N N N N -15.633 121.038 164.975 7.185 0.056 -1.267 H33 T17 94 T17 H34 H34 H 0 1 N N N N N N -17.340 121.595 164.993 6.768 1.303 -2.466 H34 T17 95 T17 H35 H35 H 0 1 N N N N N N -16.174 122.236 166.199 8.085 1.590 -1.305 H35 T17 96 T17 H36 H36 H 0 1 N N N N N N -20.592 117.749 167.977 2.250 3.642 1.223 H36 T17 97 T17 H37 H37 H 0 1 N N N N N N -21.764 119.468 170.190 2.567 5.117 -1.431 H37 T17 98 T17 H38 H38 H 0 1 N N N N N N -21.043 117.675 171.520 4.230 5.594 0.218 H38 T17 99 T17 H39 H39 H 0 1 N N N N N N -22.419 116.719 169.052 0.759 5.685 0.965 H39 T17 100 T17 H40 H40 H 0 1 N N N N N N -22.310 117.959 166.658 -0.119 3.303 0.805 H40 T17 101 T17 H42 H42 H 0 1 N N N N N N -24.006 119.304 168.799 -1.084 5.109 -0.569 H42 T17 102 T17 H43 H43 H 0 1 N N N N N N -24.302 117.732 167.981 0.084 4.763 -1.869 H43 T17 103 T17 H44 H44 H 0 1 N N N N N N -24.285 119.187 165.824 -0.786 1.381 -0.613 H44 T17 104 T17 H45 H45 H 0 1 N N N N N N -23.744 120.652 166.711 -1.921 2.740 -0.803 H45 T17 105 T17 H46 H46 H 0 1 N N N N N N -22.750 120.000 165.365 -0.700 2.418 -2.058 H46 T17 106 T17 H47 H47 H 0 1 N N N N N N -25.558 117.192 171.244 0.155 6.390 -2.541 H47 T17 107 T17 H48 H48 H 0 1 N N N N N N -25.332 118.262 169.819 0.887 8.012 -2.509 H48 T17 108 T17 H49 H49 H 0 1 N N N N N N -25.121 116.486 169.651 1.922 6.567 -2.414 H49 T17 109 T17 H50 H50 H 0 1 N N N N N N -23.705 116.115 172.239 -0.410 7.733 0.855 H50 T17 110 T17 H51 H51 H 0 1 N N N N N N -23.190 115.414 170.668 -0.435 8.673 -0.656 H51 T17 111 T17 H52 H52 H 0 1 N N N N N N -22.039 116.401 171.631 -1.244 7.089 -0.579 H52 T17 112 T17 H53 H53 H 0 1 N N N N N N -13.856 123.373 166.077 0.808 -2.537 -2.721 H53 T17 113 T17 H54 H54 H 0 1 N N N N N N -12.128 123.849 166.191 0.201 -4.209 -2.780 H54 T17 114 T17 H55 H55 H 0 1 N N N N N N -14.185 125.649 166.343 -0.953 -3.817 -0.583 H55 T17 115 T17 H56 H56 H 0 1 N N N N N N -14.053 125.218 168.082 -0.428 -2.117 -0.649 H56 T17 116 T17 H57 H57 H 0 1 N N N N N N -11.480 125.736 167.725 -1.635 -1.828 -2.796 H57 T17 117 T17 H58 H58 H 0 1 N N N N N N -12.061 126.647 166.289 -2.159 -3.528 -2.730 H58 T17 118 T17 H62 H62 H 0 1 N N N N N N -11.562 129.234 167.475 -3.564 -0.312 -2.088 H62 T17 119 T17 H64 H64 H 0 1 N N N N N N -9.022 128.556 170.107 -8.117 1.092 -0.619 H64 T17 120 T17 H65 H65 H 0 1 N N N N N N -8.453 129.749 171.323 -8.005 0.705 1.115 H65 T17 121 T17 H66 H66 H 0 1 N N N N N N -9.642 131.534 170.290 -7.184 -1.567 0.554 H66 T17 122 T17 H67 H67 H 0 1 N N N N N N -9.916 130.591 168.785 -7.295 -1.179 -1.179 H67 T17 123 T17 H68 H68 H 0 1 N N N N N N -11.898 130.911 170.411 -5.556 0.279 0.862 H68 T17 124 T17 H69 H69 H 0 1 N N N N N N -11.053 129.730 171.469 -5.668 0.666 -0.872 H69 T17 125 T17 H70 H70 H 0 1 N N N N N N -6.484 129.463 167.545 -10.549 1.361 0.511 H70 T17 126 T17 H71 H71 H 0 1 N N N N N N -9.247 128.562 168.328 -12.148 -0.603 -0.739 H71 T17 127 T17 H72 H72 H 0 1 N N N N N N -8.194 127.664 167.183 -12.037 -0.990 0.995 H72 T17 128 T17 HXT H73 H 0 1 N Y N Y N Y -10.166 130.893 165.932 -14.949 1.227 0.764 HXT T17 129 # 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 T17 O C DOUB N N 1 T17 C38 O32 SING N N 2 T17 O29 C26 DOUB N N 3 T17 O20 C15 DOUB N N 4 T17 C55 C50 SING N N 5 T17 C25 C21 SING N N 6 T17 C CA SING N N 7 T17 O32 C11 SING N N 8 T17 C28 C17 SING N N 9 T17 C28 N6 SING N N 10 T17 C14 C8 SING N N 11 T17 C33 C11 SING N N 12 T17 C17 C83 SING N N 13 T17 C26 C21 SING N N 14 T17 C26 C30 SING N N 15 T17 C50 O45 SING N N 16 T17 C50 C54 SING N N 17 T17 C15 C21 SING N N 18 T17 C15 O9 SING N N 19 T17 C83 N80 SING N N 20 T17 C11 C34 SING N N 21 T17 C11 C24 SING N N 22 T17 CA N SING N N 23 T17 O18 C13 DOUB N N 24 T17 O45 C42 SING N N 25 T17 N6 C3 SING N N 26 T17 N6 C10 SING N N 27 T17 C34 C30 SING N N 28 T17 C34 O39 SING N N 29 T17 C4 C8 SING N N 30 T17 C4 O9 SING N N 31 T17 C4 C2 SING N N 32 T17 N C93 SING N N 33 T17 N80 C79 SING Y N 34 T17 N80 N81 SING Y N 35 T17 O16 C10 DOUB N N 36 T17 C3 C2 SING N N 37 T17 C3 C7 SING N N 38 T17 C79 C78 DOUB Y N 39 T17 C10 O5 SING N N 40 T17 C30 C35 SING N N 41 T17 C54 C49 SING N N 42 T17 C42 O39 SING N N 43 T17 C42 C44 SING N N 44 T17 C13 C19 SING N N 45 T17 C13 C7 SING N N 46 T17 C24 C19 SING N N 47 T17 C2 O5 SING N N 48 T17 C2 C1 SING N N 49 T17 C19 C23 SING N N 50 T17 C7 C12 SING N N 51 T17 N81 N82 DOUB Y N 52 T17 C93 O93 DOUB N N 53 T17 C93 C92 SING N N 54 T17 C49 C44 SING N N 55 T17 C49 N53 SING N N 56 T17 C78 N82 SING Y N 57 T17 C78 C90 SING N N 58 T17 C44 O48 SING N N 59 T17 C91 C92 SING N N 60 T17 C91 C90 SING N N 61 T17 C57 N53 SING N N 62 T17 N53 C58 SING N N 63 T17 C OXT SING N N 64 T17 C1 H1 SING N N 65 T17 C1 H2 SING N N 66 T17 C1 H3 SING N N 67 T17 C3 H4 SING N N 68 T17 C4 H5 SING N N 69 T17 C7 H6 SING N N 70 T17 C8 H7 SING N N 71 T17 C8 H8 SING N N 72 T17 C12 H9 SING N N 73 T17 C12 H10 SING N N 74 T17 C12 H11 SING N N 75 T17 C14 H12 SING N N 76 T17 C14 H13 SING N N 77 T17 C14 H14 SING N N 78 T17 C19 H15 SING N N 79 T17 C21 H16 SING N N 80 T17 C23 H17 SING N N 81 T17 C23 H18 SING N N 82 T17 C23 H19 SING N N 83 T17 C24 H20 SING N N 84 T17 C24 H21 SING N N 85 T17 C25 H22 SING N N 86 T17 C25 H23 SING N N 87 T17 C25 H24 SING N N 88 T17 C30 H25 SING N N 89 T17 C33 H26 SING N N 90 T17 C33 H27 SING N N 91 T17 C33 H28 SING N N 92 T17 C34 H29 SING N N 93 T17 C35 H30 SING N N 94 T17 C35 H31 SING N N 95 T17 C35 H32 SING N N 96 T17 C38 H33 SING N N 97 T17 C38 H34 SING N N 98 T17 C38 H35 SING N N 99 T17 C42 H36 SING N N 100 T17 C44 H37 SING N N 101 T17 O48 H38 SING N N 102 T17 C49 H39 SING N N 103 T17 C50 H40 SING N N 104 T17 C54 H42 SING N N 105 T17 C54 H43 SING N N 106 T17 C55 H44 SING N N 107 T17 C55 H45 SING N N 108 T17 C55 H46 SING N N 109 T17 C57 H47 SING N N 110 T17 C57 H48 SING N N 111 T17 C57 H49 SING N N 112 T17 C58 H50 SING N N 113 T17 C58 H51 SING N N 114 T17 C58 H52 SING N N 115 T17 C28 H53 SING N N 116 T17 C28 H54 SING N N 117 T17 C17 H55 SING N N 118 T17 C17 H56 SING N N 119 T17 C83 H57 SING N N 120 T17 C83 H58 SING N N 121 T17 C79 H62 SING N N 122 T17 C92 H64 SING N N 123 T17 C92 H65 SING N N 124 T17 C91 H66 SING N N 125 T17 C91 H67 SING N N 126 T17 C90 H68 SING N N 127 T17 C90 H69 SING N N 128 T17 N H70 SING N N 129 T17 CA H71 SING N N 130 T17 CA H72 SING N N 131 T17 OXT HXT SING N N 132 # 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 T17 SMILES ACDLabs 12.01 "O=C(O)CNC(=O)CCCc1nnn(c1)CCCN3C(=O)OC4(C(OC(=O)C(C(=O)C(C(OC2OC(C)CC(N(C)C)C2O)C(OC)(C)CC(C(=O)C(C)C34)C)C)C)CC)C" T17 InChI InChI 1.03 "InChI=1S/C42H68N6O13/c1-12-30-42(8)36(48(40(56)61-42)18-14-17-47-22-28(44-45-47)15-13-16-31(49)43-21-32(50)51)25(4)33(52)23(2)20-41(7,57-11)37(26(5)34(53)27(6)38(55)59-30)60-39-35(54)29(46(9)10)19-24(3)58-39/h22-27,29-30,35-37,39,54H,12-21H2,1-11H3,(H,43,49)(H,50,51)/t23-,24-,25+,26+,27-,29+,30-,35-,36-,37-,39+,41-,42-/m1/s1" T17 InChIKey InChI 1.03 IZFIBXJYIMLBTB-UMEUCHJCSA-N T17 SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCn4cc(CCCC(=O)NCC(O)=O)nn4)C(=O)O[C@]13C)OC" T17 SMILES CACTVS 3.385 "CC[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]3N(CCCn4cc(CCCC(=O)NCC(O)=O)nn4)C(=O)O[C]13C)OC" T17 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCn4cc(nn4)CCCC(=O)NCC(=O)O)C" T17 SMILES "OpenEye OEToolkits" 1.9.2 "CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCn4cc(nn4)CCCC(=O)NCC(=O)O)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 T17 "SYSTEMATIC NAME" ACDLabs 12.01 "{[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid (non-preferred name)" T17 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[4-[1-[3-[(1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-3,9,11,16-tetrakis(oxidanylidene)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-17-yl]propyl]-1,2,3-triazol-4-yl]butanoylamino]ethanoic 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 T17 "Create component" 2014-05-10 RCSB T17 "Modify descriptor" 2014-09-05 RCSB T17 "Initial release" 2014-10-01 RCSB T17 "Modify backbone" 2023-11-03 PDBE #