data_9LH # _chem_comp.id 9LH _chem_comp.name Tunicamycin _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H62 N4 O16" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-01 _chem_comp.pdbx_modified_date 2018-02-23 _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 830.916 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9LH _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 5O5E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9LH C2 C1 C 0 1 N N R 34.467 54.200 133.621 -3.076 -1.506 -0.362 C2 9LH 1 9LH C1 C2 C 0 1 N N N 33.097 54.187 132.975 -4.444 -1.219 0.262 C1 9LH 2 9LH O2 O1 O 0 1 N N N 36.730 56.993 133.926 0.199 -0.368 0.735 O2 9LH 3 9LH O3 O2 O 0 1 N N N 37.171 56.885 131.605 -1.119 1.414 1.464 O3 9LH 4 9LH N N1 N 0 1 N N N 38.381 59.280 134.186 2.484 1.285 0.643 N 9LH 5 9LH C3 C3 C 0 1 N N S 36.317 55.647 133.986 -0.735 -1.058 -0.098 C3 9LH 6 9LH C4 C4 C 0 1 N N R 37.636 57.302 132.884 0.049 1.053 0.724 C4 9LH 7 9LH C5 C5 C 0 1 N N R 36.008 57.589 131.117 -1.103 0.982 2.826 C5 9LH 8 9LH C6 C6 C 0 1 N N N 35.668 56.970 129.786 -2.408 1.397 3.508 C6 9LH 9 9LH O15 O3 O 0 1 N N N 30.538 56.403 126.242 -10.144 2.260 0.429 O15 9LH 10 9LH C37 C7 C 0 1 N N N 31.298 55.443 126.238 -9.445 2.617 -0.500 C37 9LH 11 9LH N3 N2 N 0 1 N N N 31.863 54.965 125.079 -9.582 3.862 -0.993 N3 9LH 12 9LH C36 C8 C 0 1 N N N 32.738 53.899 124.958 -8.814 4.273 -2.023 C36 9LH 13 9LH O14 O4 O 0 1 N N N 33.176 53.586 123.844 -8.938 5.398 -2.470 O14 9LH 14 9LH C35 C9 C 0 1 N N N 33.050 53.238 126.185 -7.863 3.383 -2.579 C35 9LH 15 9LH C34 C10 C 0 1 N N N 32.500 53.671 127.333 -7.747 2.140 -2.064 C34 9LH 16 9LH N2 N3 N 0 1 N N N 31.626 54.738 127.380 -8.541 1.764 -1.016 N2 9LH 17 9LH C31 C11 C 0 1 N N R 31.021 55.170 128.657 -8.411 0.417 -0.453 C31 9LH 18 9LH O11 O5 O 0 1 N N N 32.058 55.423 129.586 -7.027 0.116 -0.170 O11 9LH 19 9LH C32 C12 C 0 1 N N R 30.049 54.159 129.283 -8.806 -0.653 -1.503 C32 9LH 20 9LH O12 O6 O 0 1 N N N 28.843 54.795 129.688 -10.215 -0.889 -1.484 O12 9LH 21 9LH C33 C13 C 0 1 N N S 30.834 53.622 130.483 -8.031 -1.897 -1.005 C33 9LH 22 9LH O13 O7 O 0 1 N N N 29.985 53.337 131.591 -8.887 -2.744 -0.235 O13 9LH 23 9LH C30 C14 C 0 1 N N R 31.792 54.760 130.831 -6.911 -1.315 -0.120 C30 9LH 24 9LH C C15 C 0 1 N N R 33.118 54.350 131.461 -5.545 -1.745 -0.660 C 9LH 25 9LH O O8 O 0 1 N N N 33.613 53.150 130.860 -5.482 -3.172 -0.713 O 9LH 26 9LH C29 C16 C 0 1 N N R 34.514 53.656 135.051 -2.834 -3.017 -0.389 C29 9LH 27 9LH O10 O9 O 0 1 N N N 33.588 54.329 135.901 -2.918 -3.538 0.939 O10 9LH 28 9LH C28 C17 C 0 1 N N R 35.931 53.765 135.614 -1.439 -3.292 -0.959 C28 9LH 29 9LH O9 O10 O 0 1 N N N 35.929 53.439 136.999 -1.176 -4.696 -0.920 O9 9LH 30 9LH C12 C18 C 0 1 N N R 36.516 55.166 135.423 -0.398 -2.552 -0.114 C12 9LH 31 9LH C9 C19 C 0 1 N N R 37.943 58.799 132.886 1.279 1.701 1.364 C9 9LH 32 9LH C10 C20 C 0 1 N N N 39.490 60.005 134.353 2.871 1.950 -0.464 C10 9LH 33 9LH O7 O11 O 0 1 N N N 40.378 60.044 133.502 2.221 2.893 -0.862 O7 9LH 34 9LH C11 C21 C 0 1 N N N 39.571 60.793 135.625 4.110 1.521 -1.206 C11 9LH 35 9LH C8 C22 C 0 1 N N R 36.756 59.616 132.386 1.378 1.256 2.826 C8 9LH 36 9LH O6 O12 O 0 1 N N N 37.153 60.979 132.289 2.482 1.912 3.453 O6 9LH 37 9LH C7 C23 C 0 1 N N S 36.283 59.091 131.037 0.080 1.628 3.551 C7 9LH 38 9LH O5 O13 O 0 1 N N N 35.084 59.769 130.688 0.132 1.152 4.898 O5 9LH 39 9LH O4 O14 O 0 1 N N N 35.897 55.568 129.800 -3.501 0.691 2.917 O4 9LH 40 9LH O1 O15 O 0 1 N N N 34.959 55.547 133.596 -2.056 -0.875 0.415 O1 9LH 41 9LH N1 N4 N 0 1 N N N 37.929 55.179 135.759 0.932 -2.747 -0.694 N1 9LH 42 9LH C13 C24 C 0 1 N N N 38.505 56.160 136.474 2.029 -2.641 0.083 C13 9LH 43 9LH O8 O16 O 0 1 N N N 37.860 57.148 136.880 1.913 -2.383 1.265 O8 9LH 44 9LH C14 C25 C 0 1 N N N 39.952 55.972 136.728 3.365 -2.838 -0.500 C14 9LH 45 9LH C15 C26 C 0 1 N N N 40.659 56.831 137.435 4.446 -2.733 0.267 C15 9LH 46 9LH C16 C27 C 0 1 N N N 42.113 56.713 137.753 5.815 -2.934 -0.330 C16 9LH 47 9LH C17 C28 C 0 1 N N N 42.698 57.991 138.335 6.684 -1.710 -0.038 C17 9LH 48 9LH C18 C29 C 0 1 N N N 44.195 58.121 138.140 8.074 -1.914 -0.643 C18 9LH 49 9LH C19 C30 C 0 1 N N N 45.043 57.567 139.270 8.943 -0.689 -0.351 C19 9LH 50 9LH C20 C31 C 0 1 N N N 46.510 57.407 138.904 10.333 -0.893 -0.957 C20 9LH 51 9LH C21 C32 C 0 1 N N N 46.819 56.080 138.222 11.202 0.332 -0.664 C21 9LH 52 9LH C22 C33 C 0 1 N N N 48.222 55.915 137.657 12.592 0.127 -1.270 C22 9LH 53 9LH C23 C34 C 0 1 N N N 49.349 55.823 138.675 13.461 1.352 -0.978 C23 9LH 54 9LH C24 C35 C 0 1 N N N 50.684 55.432 138.055 14.851 1.148 -1.584 C24 9LH 55 9LH C25 C36 C 0 1 N N N 51.933 55.680 138.876 15.720 2.373 -1.291 C25 9LH 56 9LH C27 C37 C 0 1 N N N 53.141 55.880 137.977 15.949 2.487 0.217 C27 9LH 57 9LH C26 C38 C 0 1 N N N 52.194 54.591 139.908 17.067 2.224 -2.002 C26 9LH 58 9LH H1 H1 H 0 1 N N N 35.130 53.572 133.008 -3.052 -1.115 -1.379 H1 9LH 59 9LH H2 H2 H 0 1 N N N 32.507 55.011 133.402 -4.512 -1.715 1.230 H2 9LH 60 9LH H3 H3 H 0 1 N N N 32.613 53.228 133.212 -4.564 -0.144 0.396 H3 9LH 61 9LH H4 H4 H 0 1 N N N 37.828 59.059 134.989 3.003 0.530 0.962 H4 9LH 62 9LH H5 H5 H 0 1 N N N 36.943 55.031 133.324 -0.680 -0.662 -1.112 H5 9LH 63 9LH H6 H6 H 0 1 N N N 38.584 56.783 133.088 -0.051 1.400 -0.305 H6 9LH 64 9LH H7 H7 H 0 1 N N N 35.166 57.427 131.806 -1.004 -0.103 2.862 H7 9LH 65 9LH H8 H8 H 0 1 N N N 36.294 57.428 129.006 -2.355 1.160 4.570 H8 9LH 66 9LH H9 H9 H 0 1 N N N 34.608 57.158 129.563 -2.559 2.470 3.382 H9 9LH 67 9LH H10 H10 H 0 1 N N N 31.615 55.438 124.233 -10.235 4.465 -0.607 H10 9LH 68 9LH H11 H11 H 0 1 N N N 33.724 52.394 126.191 -7.240 3.694 -3.404 H11 9LH 69 9LH H12 H12 H 0 1 N N N 32.752 53.165 128.253 -7.027 1.448 -2.475 H12 9LH 70 9LH H13 H13 H 0 1 N N N 30.463 56.101 128.477 -9.020 0.317 0.445 H13 9LH 71 9LH H14 H14 H 0 1 N N N 29.853 53.343 128.571 -8.475 -0.361 -2.499 H14 9LH 72 9LH H15 H15 H 0 1 N N N 28.258 54.152 130.071 -10.511 -1.551 -2.124 H15 9LH 73 9LH H16 H16 H 0 1 N N N 31.408 52.733 130.182 -7.607 -2.445 -1.846 H16 9LH 74 9LH H17 H17 H 0 1 N N N 30.506 53.007 132.313 -9.642 -3.092 -0.728 H17 9LH 75 9LH H18 H18 H 0 1 N N N 31.278 55.450 131.516 -7.032 -1.661 0.906 H18 9LH 76 9LH H19 H19 H 0 1 N N N 33.834 55.156 131.241 -5.406 -1.338 -1.662 H19 9LH 77 9LH H20 H20 H 0 1 N N N 34.438 52.910 131.264 -5.598 -3.603 0.145 H20 9LH 78 9LH H21 H21 H 0 1 N N N 34.252 52.588 135.010 -3.586 -3.495 -1.017 H21 9LH 79 9LH H22 H22 H 0 1 N N N 33.643 53.968 136.778 -2.774 -4.492 0.997 H22 9LH 80 9LH H23 H23 H 0 1 N N N 36.569 53.052 135.071 -1.391 -2.941 -1.990 H23 9LH 81 9LH H24 H24 H 0 1 N N N 36.812 53.509 137.342 -1.802 -5.228 -1.430 H24 9LH 82 9LH H25 H25 H 0 1 N N N 35.980 55.855 136.092 -0.414 -2.940 0.904 H25 9LH 83 9LH H26 H26 H 0 1 N N N 38.766 58.958 132.173 1.184 2.786 1.319 H26 9LH 84 9LH H27 H27 H 0 1 N N N 40.509 61.367 135.642 3.844 0.784 -1.963 H27 9LH 85 9LH H28 H28 H 0 1 N N N 38.717 61.484 135.683 4.564 2.388 -1.686 H28 9LH 86 9LH H29 H29 H 0 1 N N N 39.546 60.106 136.484 4.819 1.082 -0.505 H29 9LH 87 9LH H30 H30 H 0 1 N N N 35.933 59.516 133.109 1.523 0.176 2.870 H30 9LH 88 9LH H31 H31 H 0 1 N N N 37.444 61.286 133.140 2.604 1.676 4.382 H31 9LH 89 9LH H32 H32 H 0 1 N N N 37.064 59.274 130.284 -0.040 2.711 3.551 H32 9LH 90 9LH H33 H33 H 0 1 N N N 35.251 60.703 130.637 -0.661 1.349 5.415 H33 9LH 91 9LH H34 H34 H 0 1 N N N 35.676 55.202 128.952 -4.368 0.960 3.247 H34 9LH 92 9LH H35 H35 H 0 1 N N N 38.500 54.422 135.443 1.025 -2.953 -1.638 H35 9LH 93 9LH H36 H36 H 0 1 N N N 40.445 55.102 136.320 3.468 -3.067 -1.550 H36 9LH 94 9LH H37 H37 H 0 1 N N N 40.140 57.697 137.818 4.344 -2.504 1.317 H37 9LH 95 9LH H38 H38 H 0 1 N N N 42.248 55.901 138.483 6.276 -3.820 0.108 H38 9LH 96 9LH H39 H39 H 0 1 N N N 42.656 56.468 136.828 5.726 -3.067 -1.408 H39 9LH 97 9LH H40 H40 H 0 1 N N N 42.209 58.849 137.850 6.224 -0.824 -0.476 H40 9LH 98 9LH H41 H41 H 0 1 N N N 42.486 58.010 139.414 6.774 -1.577 1.041 H41 9LH 99 9LH H42 H42 H 0 1 N N N 44.466 57.587 137.217 8.535 -2.799 -0.205 H42 9LH 100 9LH H43 H43 H 0 1 N N N 44.432 59.189 138.028 7.985 -2.047 -1.722 H43 9LH 101 9LH H44 H44 H 0 1 N N N 44.971 58.252 140.128 8.483 0.196 -0.789 H44 9LH 102 9LH H45 H45 H 0 1 N N N 44.645 56.581 139.553 9.033 -0.556 0.727 H45 9LH 103 9LH H46 H46 H 0 1 N N N 47.109 57.475 139.824 10.794 -1.779 -0.519 H46 9LH 104 9LH H47 H47 H 0 1 N N N 46.791 58.224 138.223 10.244 -1.026 -2.035 H47 9LH 105 9LH H48 H48 H 0 1 N N N 46.108 55.958 137.391 10.741 1.217 -1.103 H48 9LH 106 9LH H49 H49 H 0 1 N N N 46.660 55.280 138.960 11.292 0.464 0.414 H49 9LH 107 9LH H50 H50 H 0 1 N N N 48.236 54.993 137.057 13.053 -0.758 -0.832 H50 9LH 108 9LH H51 H51 H 0 1 N N N 48.426 56.779 137.007 12.502 -0.006 -2.349 H51 9LH 109 9LH H52 H52 H 0 1 N N N 49.463 56.803 139.161 13.000 2.237 -1.416 H52 9LH 110 9LH H53 H53 H 0 1 N N N 49.079 55.069 139.429 13.551 1.485 0.100 H53 9LH 111 9LH H54 H54 H 0 1 N N N 50.643 54.355 137.834 15.312 0.262 -1.146 H54 9LH 112 9LH H55 H55 H 0 1 N N N 50.789 55.995 137.116 14.761 1.015 -2.662 H55 9LH 113 9LH H56 H56 H 0 1 N N N 51.779 56.619 139.428 15.216 3.270 -1.652 H56 9LH 114 9LH H57 H57 H 0 1 N N N 54.033 56.058 138.595 14.989 2.593 0.723 H57 9LH 115 9LH H58 H58 H 0 1 N N N 53.294 54.980 137.363 16.452 1.590 0.577 H58 9LH 116 9LH H59 H59 H 0 1 N N N 52.971 56.747 137.321 16.568 3.360 0.425 H59 9LH 117 9LH H60 H60 H 0 1 N N N 51.305 54.467 140.544 16.904 2.142 -3.076 H60 9LH 118 9LH H61 H61 H 0 1 N N N 52.411 53.643 139.394 17.686 3.097 -1.793 H61 9LH 119 9LH H62 H62 H 0 1 N N N 53.054 54.876 140.532 17.570 1.327 -1.642 H62 9LH 120 # 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 9LH O14 C36 DOUB N N 1 9LH C36 N3 SING N N 2 9LH C36 C35 SING N N 3 9LH N3 C37 SING N N 4 9LH C35 C34 DOUB N N 5 9LH C37 O15 DOUB N N 6 9LH C37 N2 SING N N 7 9LH C34 N2 SING N N 8 9LH N2 C31 SING N N 9 9LH C31 C32 SING N N 10 9LH C31 O11 SING N N 11 9LH C32 O12 SING N N 12 9LH C32 C33 SING N N 13 9LH O11 C30 SING N N 14 9LH C6 O4 SING N N 15 9LH C6 C5 SING N N 16 9LH C33 C30 SING N N 17 9LH C33 O13 SING N N 18 9LH O5 C7 SING N N 19 9LH C30 C SING N N 20 9LH O C SING N N 21 9LH C7 C5 SING N N 22 9LH C7 C8 SING N N 23 9LH C5 O3 SING N N 24 9LH C C1 SING N N 25 9LH O3 C4 SING N N 26 9LH O6 C8 SING N N 27 9LH C8 C9 SING N N 28 9LH C4 C9 SING N N 29 9LH C4 O2 SING N N 30 9LH C9 N SING N N 31 9LH C1 C2 SING N N 32 9LH O7 C10 DOUB N N 33 9LH O1 C2 SING N N 34 9LH O1 C3 SING N N 35 9LH C2 C29 SING N N 36 9LH O2 C3 SING N N 37 9LH C3 C12 SING N N 38 9LH N C10 SING N N 39 9LH C10 C11 SING N N 40 9LH C29 C28 SING N N 41 9LH C29 O10 SING N N 42 9LH C12 C28 SING N N 43 9LH C12 N1 SING N N 44 9LH C28 O9 SING N N 45 9LH N1 C13 SING N N 46 9LH C13 C14 SING N N 47 9LH C13 O8 DOUB N N 48 9LH C14 C15 DOUB N E 49 9LH C15 C16 SING N N 50 9LH C22 C21 SING N N 51 9LH C22 C23 SING N N 52 9LH C16 C17 SING N N 53 9LH C27 C25 SING N N 54 9LH C24 C23 SING N N 55 9LH C24 C25 SING N N 56 9LH C18 C17 SING N N 57 9LH C18 C19 SING N N 58 9LH C21 C20 SING N N 59 9LH C25 C26 SING N N 60 9LH C20 C19 SING N N 61 9LH C2 H1 SING N N 62 9LH C1 H2 SING N N 63 9LH C1 H3 SING N N 64 9LH N H4 SING N N 65 9LH C3 H5 SING N N 66 9LH C4 H6 SING N N 67 9LH C5 H7 SING N N 68 9LH C6 H8 SING N N 69 9LH C6 H9 SING N N 70 9LH N3 H10 SING N N 71 9LH C35 H11 SING N N 72 9LH C34 H12 SING N N 73 9LH C31 H13 SING N N 74 9LH C32 H14 SING N N 75 9LH O12 H15 SING N N 76 9LH C33 H16 SING N N 77 9LH O13 H17 SING N N 78 9LH C30 H18 SING N N 79 9LH C H19 SING N N 80 9LH O H20 SING N N 81 9LH C29 H21 SING N N 82 9LH O10 H22 SING N N 83 9LH C28 H23 SING N N 84 9LH O9 H24 SING N N 85 9LH C12 H25 SING N N 86 9LH C9 H26 SING N N 87 9LH C11 H27 SING N N 88 9LH C11 H28 SING N N 89 9LH C11 H29 SING N N 90 9LH C8 H30 SING N N 91 9LH O6 H31 SING N N 92 9LH C7 H32 SING N N 93 9LH O5 H33 SING N N 94 9LH O4 H34 SING N N 95 9LH N1 H35 SING N N 96 9LH C14 H36 SING N N 97 9LH C15 H37 SING N N 98 9LH C16 H38 SING N N 99 9LH C16 H39 SING N N 100 9LH C17 H40 SING N N 101 9LH C17 H41 SING N N 102 9LH C18 H42 SING N N 103 9LH C18 H43 SING N N 104 9LH C19 H44 SING N N 105 9LH C19 H45 SING N N 106 9LH C20 H46 SING N N 107 9LH C20 H47 SING N N 108 9LH C21 H48 SING N N 109 9LH C21 H49 SING N N 110 9LH C22 H50 SING N N 111 9LH C22 H51 SING N N 112 9LH C23 H52 SING N N 113 9LH C23 H53 SING N N 114 9LH C24 H54 SING N N 115 9LH C24 H55 SING N N 116 9LH C25 H56 SING N N 117 9LH C27 H57 SING N N 118 9LH C27 H58 SING N N 119 9LH C27 H59 SING N N 120 9LH C26 H60 SING N N 121 9LH C26 H61 SING N N 122 9LH C26 H62 SING N N 123 # 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 9LH InChI InChI 1.03 ;InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 ; 9LH InChIKey InChI 1.03 MEYZYGMYMLNUHJ-DIRMKAHISA-N 9LH SMILES_CANONICAL CACTVS 3.385 "CC(C)CCCCCCCCC/C=C/C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)O[C@H]1O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O" 9LH SMILES CACTVS 3.385 "CC(C)CCCCCCCCCC=CC(=O)N[CH]1[CH](O)[CH](O)[CH](C[CH](O)[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)O[CH]1O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4NC(C)=O" 9LH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O" 9LH SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CCCCCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O" # 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 9LH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(~{E})-~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanyl-ethyl]-4,5-bis(oxidanyl)oxan-3-yl]-13-methyl-tetradec-2-enamide ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9LH "Create component" 2017-06-01 EBI 9LH "Initial release" 2018-02-28 RCSB #