data_LHI # _chem_comp.id LHI _chem_comp.name ;[(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C93 H155 N7 O23 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-10 _chem_comp.pdbx_modified_date 2012-04-13 _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 1833.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LHI _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 3VMT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 LHI N1 N1 N 0 1 N N N 3.808 -15.813 13.890 14.510 -1.355 -1.102 N1 LHI 1 LHI N2 N2 N 0 1 N N N 3.289 -12.533 13.084 11.009 -2.482 -1.401 N2 LHI 2 LHI N3 N3 N 0 1 N N N 2.375 -17.839 24.433 17.988 5.428 -3.259 N3 LHI 3 LHI N4 N4 N 0 1 N N N 6.984 -24.453 27.069 18.092 12.955 1.088 N4 LHI 4 LHI N5 N5 N 0 1 N N N 9.164 -25.221 27.588 18.658 13.517 3.188 N5 LHI 5 LHI N6 N6 N 0 1 N N N 6.187 -7.038 10.014 8.806 -5.986 0.812 N6 LHI 6 LHI N7 N7 N 0 1 N N N 4.027 -7.285 5.030 3.178 -3.932 -4.002 N7 LHI 7 LHI C8 C8 C 0 1 N N S 4.180 -9.121 9.266 6.058 -5.884 -1.794 C8 LHI 8 LHI C9 C9 C 0 1 N N R 4.950 -9.034 10.579 7.206 -5.353 -0.930 C9 LHI 9 LHI C10 C10 C 0 1 N N R 5.229 -7.579 10.941 7.757 -6.498 -0.073 C10 LHI 10 LHI C11 C11 C 0 1 N N R 3.951 -6.753 10.877 6.622 -7.088 0.768 C11 LHI 11 LHI C12 C12 C 0 1 N N R 2.960 -8.210 9.294 4.988 -6.497 -0.886 C12 LHI 12 LHI C13 C13 C 0 1 N N N 1.992 -8.705 10.362 3.866 -7.083 -1.745 C13 LHI 13 LHI C14 C14 C 0 1 N N R 4.695 -10.729 12.299 8.812 -3.616 -1.316 C14 LHI 14 LHI C15 C15 C 0 1 N N N 3.681 -11.174 13.344 10.237 -3.514 -1.795 C15 LHI 15 LHI C16 C16 C 0 1 N N R 6.073 -6.855 6.239 4.404 -4.253 -6.096 C16 LHI 16 LHI C17 C17 C 0 1 N N R 6.913 -7.896 5.507 5.812 -4.372 -6.689 C17 LHI 17 LHI C18 C18 C 0 1 N N R 6.704 -9.279 6.110 6.577 -5.473 -5.950 C18 LHI 18 LHI C19 C19 C 0 1 N N S 4.539 -8.727 6.897 5.332 -5.091 -3.936 C19 LHI 19 LHI C20 C20 C 0 1 N N R 4.621 -7.311 6.339 4.517 -3.975 -4.594 C20 LHI 20 LHI C21 C21 C 0 1 N N N 7.220 -9.282 7.543 8.003 -5.558 -6.496 C21 LHI 21 LHI C22 C22 C 0 1 N N S 4.275 -13.580 13.089 12.394 -2.383 -1.867 C22 LHI 22 LHI C23 C23 C 0 1 N N N 3.603 -14.913 12.788 13.200 -1.579 -0.879 C23 LHI 23 LHI C24 C24 C 0 1 N N N 3.323 -15.468 15.199 15.294 -0.574 -0.142 C24 LHI 24 LHI C25 C25 C 0 1 N N N 3.667 -16.583 16.178 16.740 -0.470 -0.630 C25 LHI 25 LHI C26 C26 C 0 1 N N N 3.394 -17.125 18.530 18.093 0.433 -2.390 C26 LHI 26 LHI C27 C27 C 0 1 N N N 2.789 -16.527 19.793 18.016 1.244 -3.685 C27 LHI 27 LHI C28 C28 C 0 1 N N N 2.516 -17.069 22.145 17.461 3.413 -4.540 C28 LHI 28 LHI C29 C29 C 0 1 N N N 2.860 -18.184 23.124 16.975 4.799 -4.110 C29 LHI 29 LHI C30 C30 C 0 1 N N N 2.579 -18.739 25.535 17.776 6.662 -2.759 C30 LHI 30 LHI C31 C31 C 0 1 N N N 4.072 -18.959 25.742 18.817 7.310 -1.883 C31 LHI 31 LHI C32 C32 C 0 1 N N N 4.396 -20.438 25.578 18.332 8.696 -1.453 C32 LHI 32 LHI C33 C33 C 0 1 N N N 5.888 -20.658 25.785 19.389 9.353 -0.564 C33 LHI 33 LHI C34 C34 C 0 1 N N N 6.212 -22.138 25.621 18.904 10.739 -0.134 C34 LHI 34 LHI C35 C35 C 0 1 N N S 7.705 -22.358 25.828 19.961 11.396 0.755 C35 LHI 35 LHI C36 C36 C 0 1 N N S 7.937 -23.336 26.974 19.559 12.843 1.104 C36 LHI 36 LHI C37 C37 C 0 1 N N N 7.741 -25.554 27.653 17.670 13.339 2.300 C37 LHI 37 LHI C38 C38 C 0 1 N N R 9.259 -24.038 26.720 19.945 13.227 2.537 C38 LHI 38 LHI C39 C39 C 0 1 N N N 4.955 -11.871 11.326 8.002 -2.443 -1.870 C39 LHI 39 LHI C40 C40 C 0 1 N N N 4.939 -13.644 14.458 12.424 -1.692 -3.232 C40 LHI 40 LHI C41 C41 C 0 1 N N N -22.990 -9.260 24.212 -32.310 4.125 -3.763 C41 LHI 41 LHI C42 C42 C 0 1 N N N -23.506 -10.165 25.323 -32.029 3.520 -2.411 C42 LHI 42 LHI C43 C43 C 0 1 N N N -24.008 -9.312 26.480 -33.162 2.981 -1.577 C43 LHI 43 LHI C44 C44 C 0 1 N N N -22.379 -11.067 25.809 -30.800 3.463 -1.962 C44 LHI 44 LHI C45 C45 C 0 1 N N N -21.238 -10.212 26.342 -29.681 4.104 -2.742 C45 LHI 45 LHI C46 C46 C 0 1 N N N -20.111 -11.114 26.828 -28.960 5.122 -1.857 C46 LHI 46 LHI C47 C47 C 0 1 N N N -18.969 -10.258 27.361 -27.842 5.763 -2.638 C47 LHI 47 LHI C48 C48 C 0 1 N N N -18.725 -10.594 28.826 -28.116 6.975 -3.490 C48 LHI 48 LHI C49 C49 C 0 1 N N N -17.705 -10.541 26.559 -26.631 5.267 -2.575 C49 LHI 49 LHI C50 C50 C 0 1 N N N -17.948 -10.206 25.093 -26.380 3.984 -1.826 C50 LHI 50 LHI C51 C51 C 0 1 N N N -16.684 -10.489 24.292 -25.664 2.989 -2.742 C51 LHI 51 LHI C52 C52 C 0 1 N N N -16.926 -10.154 22.826 -25.414 1.706 -1.992 C52 LHI 52 LHI C53 C53 C 0 1 N N N -16.722 -11.404 21.980 -26.472 0.633 -1.961 C53 LHI 53 LHI C54 C54 C 0 1 N N N -15.947 -9.076 22.382 -24.277 1.523 -1.368 C54 LHI 54 LHI C55 C55 C 0 1 N N N -14.521 -9.580 22.557 -23.280 2.649 -1.274 C55 LHI 55 LHI C56 C56 C 0 1 N N N -13.542 -8.502 22.113 -22.884 2.860 0.189 C56 LHI 56 LHI C57 C57 C 0 1 N N N -12.115 -9.007 22.289 -21.887 3.986 0.283 C57 LHI 57 LHI C58 C58 C 0 1 N N N -11.369 -8.092 23.251 -22.366 5.412 0.365 C58 LHI 58 LHI C59 C59 C 0 1 N N N -11.408 -9.009 20.940 -20.603 3.725 0.293 C59 LHI 59 LHI C60 C60 C 0 1 N N N -11.379 -7.594 20.378 -20.119 2.315 0.072 C60 LHI 60 LHI C61 C61 C 0 1 N N N -10.671 -7.597 19.030 -19.106 2.297 -1.074 C61 LHI 61 LHI C62 C62 C 0 1 N N N -10.642 -6.182 18.468 -18.622 0.887 -1.295 C62 LHI 62 LHI C63 C63 C 0 1 N N N -9.197 -5.743 18.269 -17.516 0.477 -0.726 C63 LHI 63 LHI C64 C64 C 0 1 N N N -8.508 -6.689 17.296 -16.802 1.367 0.259 C64 LHI 64 LHI C65 C65 C 0 1 N N N -11.369 -6.153 17.129 -19.411 -0.052 -2.171 C65 LHI 65 LHI C66 C66 C 0 1 N N N -7.063 -6.250 17.097 -16.580 0.605 1.567 C66 LHI 66 LHI C67 C67 C 0 1 N N N -6.373 -7.197 16.124 -15.866 1.494 2.552 C67 LHI 67 LHI C68 C68 C 0 1 N N N -5.186 -7.857 16.812 -14.561 1.436 2.660 C68 LHI 68 LHI C69 C69 C 0 1 N N N -5.672 -8.642 18.023 -13.764 0.583 1.708 C69 LHI 69 LHI C70 C70 C 0 1 N N N -5.885 -6.411 14.913 -16.651 2.451 3.411 C70 LHI 70 LHI C71 C71 C 0 1 N N N -4.485 -9.303 18.711 -12.673 1.433 1.054 C71 LHI 71 LHI C72 C72 C 0 1 N N N -4.971 -10.087 19.922 -11.875 0.581 0.101 C72 LHI 72 LHI C73 C73 C 0 1 N N N -4.311 -9.541 21.181 -10.761 0.018 0.501 C73 LHI 73 LHI C74 C74 C 0 1 N N N -4.675 -8.071 21.349 -10.349 0.108 1.948 C74 LHI 74 LHI C75 C75 C 0 1 N N N -4.605 -11.556 19.755 -12.358 0.375 -1.311 C75 LHI 75 LHI C76 C76 C 0 1 N N N -4.015 -7.525 22.608 -10.085 -1.298 2.491 C76 LHI 76 LHI C77 C77 C 0 1 N N N -4.379 -6.055 22.776 -9.672 -1.207 3.938 C77 LHI 77 LHI C78 C78 C 0 1 N N N -3.111 -5.213 22.768 -8.402 -1.178 4.257 C78 LHI 78 LHI C79 C79 C 0 1 N N N -2.380 -5.406 21.446 -7.356 -1.095 3.175 C79 LHI 79 LHI C80 C80 C 0 1 N N N -5.108 -5.862 24.099 -10.722 -1.152 5.018 C80 LHI 80 LHI C81 C81 C 0 1 N N N -1.111 -4.563 21.438 -6.434 0.095 3.448 C81 LHI 81 LHI C82 C82 C 0 1 N N N -0.381 -4.756 20.116 -5.387 0.179 2.367 C82 LHI 82 LHI C83 C83 C 0 1 N N N -0.259 -3.416 19.402 -4.227 -0.406 2.532 C83 LHI 83 LHI C84 C84 C 0 1 N N N 0.522 -2.444 20.276 -3.988 -1.281 3.736 C84 LHI 84 LHI C85 C85 C 0 1 N N N 1.010 -5.317 20.382 -5.676 0.935 1.096 C85 LHI 85 LHI C86 C86 C 0 1 N N N 0.644 -1.104 19.562 -3.484 -2.651 3.278 C86 LHI 86 LHI C87 C87 C 0 1 N N N 1.426 -0.132 20.436 -3.245 -3.526 4.482 C87 LHI 87 LHI C88 C88 C 0 1 N N N 2.677 0.323 19.697 -2.056 -3.577 5.029 C88 LHI 88 LHI C89 C89 C 0 1 N N N 2.279 1.015 18.400 -0.965 -2.656 4.548 C89 LHI 89 LHI C90 C90 C 0 1 N N N 0.556 1.078 20.752 -4.374 -4.342 5.056 C90 LHI 90 LHI C91 C91 C 0 1 N N N 3.531 1.469 17.661 -0.377 -1.896 5.738 C91 LHI 91 LHI C92 C92 C 0 1 N N N 3.132 2.161 16.364 0.714 -0.974 5.257 C92 LHI 92 LHI C93 C93 C 0 1 N N N 3.736 1.413 15.183 1.964 -1.361 5.302 C93 LHI 93 LHI C94 C94 C 0 1 N N N 3.221 -0.020 15.172 2.303 -2.770 5.716 C94 LHI 94 LHI C95 C95 C 0 1 N N N 3.648 3.594 16.375 0.366 0.392 4.725 C95 LHI 95 LHI C96 C96 C 0 1 N N N 9.351 -24.403 25.233 20.643 12.074 3.286 C96 LHI 96 LHI C97 C97 C 0 1 N N N 7.451 -6.546 10.492 9.809 -6.796 1.207 C97 LHI 97 LHI C98 C98 C 0 1 N N N 7.213 -5.411 11.479 10.888 -6.269 2.117 C98 LHI 98 LHI C99 C99 C 0 1 N N N 2.890 -6.443 4.774 2.963 -3.235 -2.869 C99 LHI 99 LHI CA1 CA1 C 0 1 N N N 1.743 -6.848 5.690 1.585 -3.191 -2.260 CA1 LHI 100 LHI OA2 OA2 O 0 1 N N N 3.338 -6.866 9.593 5.574 -7.534 -0.095 OA2 LHI 101 LHI OA3 OA3 O 0 1 N N N 4.261 -5.407 11.121 6.116 -6.087 1.654 OA3 LHI 102 LHI OA4 OA4 O 0 1 N N N 4.259 -11.091 14.619 10.689 -4.361 -2.537 OA4 LHI 103 LHI OA5 OA5 O 0 1 N N N 5.319 -9.627 6.110 6.618 -5.168 -4.554 OA5 LHI 104 LHI OA6 OA6 O 0 1 N N N 8.268 -7.549 5.611 6.500 -3.129 -6.539 OA6 LHI 105 LHI OA7 OA7 O 0 1 N N N 6.589 -6.673 7.530 3.708 -3.179 -6.731 OA7 LHI 106 LHI OA8 OA8 O 0 1 N N N 8.248 -10.227 7.668 8.681 -6.660 -5.889 OA8 LHI 107 LHI OA9 OA9 O 0 1 N N N 0.769 -9.042 9.765 2.804 -7.531 -0.900 OA9 LHI 108 LHI OB1 OB1 O 0 1 N N N 4.161 -15.464 11.625 12.669 -1.133 0.116 OB1 LHI 109 LHI OB2 OB2 O 0 1 N N N 5.020 -8.731 8.213 5.489 -4.809 -2.544 OB2 LHI 110 LHI OB3 OB3 O 0 1 N N N 4.190 -9.624 11.598 8.243 -4.845 -1.772 OB3 LHI 111 LHI OB4 OB4 O 0 1 N N N 2.590 -5.428 13.364 4.382 -7.411 2.924 OB4 LHI 112 LHI OB5 OB5 O 0 1 N N N 2.377 -2.970 14.859 2.794 -5.766 4.975 OB5 LHI 113 LHI OB6 OB6 O 0 1 N N N 4.013 -3.094 12.593 4.897 -5.084 3.757 OB6 LHI 114 LHI OB7 OB7 O 0 1 N N N 3.194 -16.247 17.455 16.781 0.277 -1.847 OB7 LHI 115 LHI OB8 OB8 O 0 1 N N N 2.989 -17.405 20.868 17.568 2.569 -3.392 OB8 LHI 116 LHI OB9 OB9 O 0 1 N N N 7.497 -26.731 26.933 16.497 13.511 2.570 OB9 LHI 117 LHI OC1 OC1 O 0 1 N N N 2.024 -18.187 26.698 16.746 7.251 -3.014 OC1 LHI 118 LHI OC2 OC2 O 0 1 N N N 3.777 -0.709 14.084 3.300 -3.297 4.838 OC2 LHI 119 LHI OC3 OC3 O 0 1 N N N 8.207 -6.073 9.410 9.842 -7.948 0.830 OC3 LHI 120 LHI OC4 OC4 O 0 1 N N N 2.493 -6.587 3.437 3.879 -2.642 -2.339 OC4 LHI 121 LHI PC5 PC5 P 0 1 N N N 3.604 -4.643 12.383 5.478 -6.431 3.092 PC5 LHI 122 LHI PC6 PC6 P 0 1 N N N 3.399 -2.258 13.831 3.901 -4.784 4.985 PC6 LHI 123 LHI SC7 SC7 S 0 1 N N N 8.438 -23.108 24.344 20.023 10.584 2.404 SC7 LHI 124 LHI HN1 HN1 H 0 1 N N N 4.288 -16.679 13.746 14.935 -1.715 -1.896 HN1 LHI 125 LHI HN2 HN2 H 0 1 N N N 2.330 -12.750 12.900 10.647 -1.805 -0.808 HN2 LHI 126 LHI HN3 HN3 H 0 1 N N N 1.896 -16.973 24.577 18.811 4.957 -3.055 HN3 LHI 127 LHI HN4 HN4 H 0 1 N N N 6.023 -24.456 26.792 17.522 12.782 0.322 HN4 LHI 128 LHI HN5 HN5 H 0 1 N N N 9.917 -25.699 28.040 18.543 13.793 4.110 HN5 LHI 129 LHI HN6 HN6 H 0 1 N N N 5.974 -7.004 9.038 8.780 -5.064 1.113 HN6 LHI 130 LHI HN7 HN7 H 0 1 N N N 4.404 -7.852 4.298 2.445 -4.406 -4.426 HN7 LHI 131 LHI H8 H8 H 0 1 N N N 3.843 -10.158 9.123 6.437 -6.645 -2.476 H8 LHI 132 LHI H9 H9 H 0 1 N N N 5.909 -9.559 10.462 6.838 -4.558 -0.282 H9 LHI 133 LHI H10 H10 H 0 1 N N N 5.629 -7.537 11.965 8.171 -7.271 -0.720 H10 LHI 134 LHI H11 H11 H 0 1 N N N 3.261 -7.125 11.649 6.998 -7.930 1.347 H11 LHI 135 LHI H12 H12 H 0 1 N N N 2.461 -8.254 8.315 4.581 -5.727 -0.232 H12 LHI 136 LHI H13 H13 H 0 1 N N N 2.415 -9.592 10.857 3.491 -6.318 -2.425 H13 LHI 137 LHI H13A H13A H 0 0 N N N 1.830 -7.911 11.106 4.251 -7.924 -2.322 H13A LHI 138 LHI H14 H14 H 0 1 N N N 5.637 -10.469 12.804 8.793 -3.589 -0.226 H14 LHI 139 LHI H16 H16 H 0 1 N N N 6.109 -5.912 5.674 3.862 -5.185 -6.255 H16 LHI 140 LHI H17 H17 H 0 1 N N N 6.603 -7.920 4.452 5.741 -4.625 -7.747 H17 LHI 141 LHI H18 H18 H 0 1 N N N 7.278 -10.012 5.524 6.073 -6.429 -6.099 H18 LHI 142 LHI H19 H19 H 0 1 N N N 3.485 -9.043 6.882 4.812 -6.041 -4.058 H19 LHI 143 LHI H20 H20 H 0 1 N N N 4.080 -6.631 7.013 5.015 -3.018 -4.437 H20 LHI 144 LHI H21 H21 H 0 1 N N N 7.607 -8.284 7.795 7.971 -5.701 -7.576 H21 LHI 145 LHI H21A H21A H 0 0 N N N 6.399 -9.541 8.228 8.535 -4.635 -6.268 H21A LHI 146 LHI H22 H22 H 0 1 N N N 5.043 -13.384 12.326 12.820 -3.382 -1.956 H22 LHI 147 LHI H24 H24 H 0 1 N N N 3.795 -14.531 15.530 14.868 0.426 -0.054 H24 LHI 148 LHI H24A H24A H 0 0 N N N 2.232 -15.336 15.163 15.272 -1.066 0.830 H24A LHI 149 LHI H25 H25 H 0 1 N N N 3.195 -17.520 15.847 17.343 0.034 0.126 H25 LHI 150 LHI H25A H25A H 0 0 N N N 4.758 -16.715 16.214 17.138 -1.470 -0.803 H25A LHI 151 LHI H26 H26 H 0 1 N N N 4.472 -17.283 18.679 18.519 -0.548 -2.600 H26 LHI 152 LHI H26A H26A H 0 0 N N N 2.909 -18.088 18.312 18.724 0.956 -1.671 H26A LHI 153 LHI H27 H27 H 0 1 N N N 3.274 -15.564 20.011 19.003 1.288 -4.146 H27 LHI 154 LHI H27A H27A H 0 0 N N N 1.711 -16.369 19.644 17.316 0.767 -4.371 H27A LHI 155 LHI H28 H28 H 0 1 N N N 1.425 -16.937 22.109 16.749 2.981 -5.244 H28 LHI 156 LHI H28A H28A H 0 0 N N N 2.988 -16.132 22.476 18.436 3.502 -5.018 H28A LHI 157 LHI H29 H29 H 0 1 N N N 3.951 -18.316 23.160 16.043 4.701 -3.554 H29 LHI 158 LHI H29A H29A H 0 0 N N N 2.388 -19.121 22.793 16.809 5.416 -4.993 H29A LHI 159 LHI H31 H31 H 0 1 N N N 4.635 -18.376 24.998 18.984 6.693 -1.000 H31 LHI 160 LHI H31A H31A H 0 0 N N N 4.354 -18.632 26.754 19.749 7.408 -2.440 H31A LHI 161 LHI H32 H32 H 0 1 N N N 3.833 -21.021 26.322 18.165 9.312 -2.336 H32 LHI 162 LHI H32A H32A H 0 0 N N N 4.114 -20.765 24.566 17.399 8.597 -0.897 H32A LHI 163 LHI H33 H33 H 0 1 N N N 6.451 -20.075 25.041 19.556 8.736 0.319 H33 LHI 164 LHI H33A H33A H 0 0 N N N 6.170 -20.331 26.797 20.321 9.451 -1.120 H33A LHI 165 LHI H34 H34 H 0 1 N N N 5.649 -22.721 26.365 18.737 11.356 -1.017 H34 LHI 166 LHI H34A H34A H 0 0 N N N 5.930 -22.465 24.609 17.971 10.641 0.422 H34A LHI 167 LHI H35 H35 H 0 1 N N N 8.224 -21.405 26.009 20.938 11.373 0.272 H35 LHI 168 LHI H36 H36 H 0 1 N N N 7.983 -22.788 27.926 19.998 13.539 0.390 H36 LHI 169 LHI H38 H38 H 0 1 N N N 10.102 -23.394 27.011 20.575 14.116 2.533 H38 LHI 170 LHI H39 H39 H 0 1 N N N 5.688 -11.550 10.571 8.021 -2.470 -2.959 H39 LHI 171 LHI H39A H39A H 0 0 N N N 5.351 -12.738 11.876 6.971 -2.516 -1.523 H39A LHI 172 LHI H39B H39B H 0 0 N N N 4.014 -12.150 10.829 8.436 -1.505 -1.522 H39B LHI 173 LHI H40 H40 H 0 1 N N N 5.693 -14.445 14.463 11.998 -0.693 -3.143 H40 LHI 174 LHI H40A H40A H 0 0 N N N 5.425 -12.681 14.675 13.455 -1.618 -3.579 H40A LHI 175 LHI H40B H40B H 0 0 N N N 4.178 -13.852 15.225 11.841 -2.274 -3.946 H40B LHI 176 LHI H41 H41 H 0 1 N N N -22.627 -9.876 23.376 -33.385 4.135 -3.940 H41 LHI 177 LHI H41A H41A H 0 0 N N N -23.804 -8.609 23.862 -31.927 5.145 -3.791 H41A LHI 178 LHI H41B H41B H 0 0 N N N -22.166 -8.641 24.596 -31.820 3.531 -4.535 H41B LHI 179 LHI H43 H43 H 0 1 N N N -24.381 -9.965 27.283 -34.103 3.116 -2.111 H43 LHI 180 LHI H43A H43A H 0 0 N N N -23.184 -8.693 26.864 -33.001 1.920 -1.386 H43A LHI 181 LHI H43B H43B H 0 0 N N N -24.822 -8.661 26.129 -33.203 3.519 -0.629 H43B LHI 182 LHI H44 H44 H 0 1 N N N -22.388 -12.147 25.780 -30.588 2.956 -1.032 H44 LHI 183 LHI H45 H45 H 0 1 N N N -20.864 -9.558 25.540 -28.976 3.337 -3.063 H45 LHI 184 LHI H45A H45A H 0 0 N N N -21.601 -9.596 27.178 -30.091 4.609 -3.617 H45A LHI 185 LHI H46 H46 H 0 1 N N N -20.485 -11.768 27.630 -29.665 5.889 -1.536 H46 LHI 186 LHI H46A H46A H 0 0 N N N -19.748 -11.730 25.992 -28.550 4.617 -0.983 H46A LHI 187 LHI H48 H48 H 0 1 N N N -17.901 -9.976 29.212 -27.973 7.877 -2.895 H48 LHI 188 LHI H48A H48A H 0 0 N N N -19.638 -10.391 29.406 -27.430 6.986 -4.337 H48A LHI 189 LHI H48B H48B H 0 0 N N N -18.461 -11.658 28.919 -29.143 6.938 -3.854 H48B LHI 190 LHI H49 H49 H 0 1 N N N -16.780 -10.920 26.967 -25.812 5.777 -3.061 H49 LHI 191 LHI H50 H50 H 0 1 N N N -18.773 -10.824 24.707 -25.758 4.188 -0.954 H50 LHI 192 LHI H50A H50A H 0 0 N N N -18.212 -9.142 24.999 -27.331 3.560 -1.502 H50A LHI 193 LHI H51 H51 H 0 1 N N N -15.859 -9.872 24.678 -26.287 2.785 -3.613 H51 LHI 194 LHI H51A H51A H 0 0 N N N -16.421 -11.553 24.386 -24.714 3.412 -3.065 H51A LHI 195 LHI H53 H53 H 0 1 N N N -16.897 -11.163 20.921 -26.327 -0.044 -2.802 H53 LHI 196 LHI H53A H53A H 0 0 N N N -15.692 -11.769 22.108 -26.395 0.074 -1.028 H53A LHI 197 LHI H53B H53B H 0 0 N N N -17.430 -12.183 22.300 -27.458 1.092 -2.029 H53B LHI 198 LHI H54 H54 H 0 1 N N N -16.222 -8.103 22.001 -24.054 0.566 -0.920 H54 LHI 199 LHI H55 H55 H 0 1 N N N -14.345 -9.821 23.616 -22.393 2.399 -1.857 H55 LHI 200 LHI H55A H55A H 0 0 N N N -14.374 -10.483 21.946 -23.726 3.564 -1.665 H55A LHI 201 LHI H56 H56 H 0 1 N N N -13.718 -8.261 21.054 -23.770 3.110 0.773 H56 LHI 202 LHI H56A H56A H 0 0 N N N -13.689 -7.599 22.724 -22.438 1.946 0.580 H56A LHI 203 LHI H58 H58 H 0 1 N N N -10.339 -8.455 23.379 -22.503 5.689 1.411 H58 LHI 204 LHI H58A H58A H 0 0 N N N -11.349 -7.070 22.844 -21.628 6.071 -0.091 H58A LHI 205 LHI H58B H58B H 0 0 N N N -11.880 -8.089 24.225 -23.315 5.508 -0.163 H58B LHI 206 LHI H59 H59 H 0 1 N N N -10.991 -9.880 20.456 -19.892 4.520 0.459 H59 LHI 207 LHI H60 H60 H 0 1 N N N -12.409 -7.229 20.250 -19.645 1.946 0.982 H60 LHI 208 LHI H60A H60A H 0 0 N N N -10.840 -6.934 21.074 -20.965 1.676 -0.181 H60A LHI 209 LHI H61 H61 H 0 1 N N N -9.641 -7.962 19.158 -19.581 2.665 -1.984 H61 LHI 210 LHI H61A H61A H 0 0 N N N -11.210 -8.257 18.334 -18.260 2.936 -0.822 H61A LHI 211 LHI H63 H63 H 0 1 N N N -8.733 -4.892 18.745 -17.116 -0.498 -0.961 H63 LHI 212 LHI H64 H64 H 0 1 N N N -8.528 -7.711 17.702 -15.838 1.666 -0.155 H64 LHI 213 LHI H64A H64A H 0 0 N N N -9.034 -6.668 16.330 -17.405 2.253 0.452 H64A LHI 214 LHI H65 H65 H 0 1 N N N -11.349 -5.131 16.722 -19.064 0.034 -3.201 H65 LHI 215 LHI H65A H65A H 0 0 N N N -10.871 -6.837 16.426 -19.271 -1.076 -1.825 H65A LHI 216 LHI H65B H65B H 0 0 N N N -12.413 -6.470 17.272 -20.469 0.207 -2.122 H65B LHI 217 LHI H66 H66 H 0 1 N N N -7.043 -5.228 16.690 -17.544 0.306 1.981 H66 LHI 218 LHI H66A H66A H 0 0 N N N -6.537 -6.270 18.063 -15.977 -0.282 1.374 H66A LHI 219 LHI H68 H68 H 0 1 N N N -4.158 -7.780 16.491 -14.058 1.999 3.432 H68 LHI 220 LHI H69 H69 H 0 1 N N N -6.170 -7.959 18.727 -13.304 -0.240 2.255 H69 LHI 221 LHI H69A H69A H 0 0 N N N -6.384 -9.415 17.697 -14.423 0.183 0.938 H69A LHI 222 LHI H70 H70 H 0 1 N N N -5.386 -7.093 14.209 -16.933 1.957 4.341 H70 LHI 223 LHI H70A H70A H 0 0 N N N -6.742 -5.934 14.416 -16.039 3.325 3.635 H70A LHI 224 LHI H70B H70B H 0 0 N N N -5.174 -5.638 15.240 -17.549 2.764 2.879 H70B LHI 225 LHI H71 H71 H 0 1 N N N -3.988 -9.987 18.007 -13.132 2.256 0.507 H71 LHI 226 LHI H71A H71A H 0 0 N N N -3.773 -8.530 19.036 -12.013 1.833 1.824 H71A LHI 227 LHI H73 H73 H 0 1 N N N -3.682 -10.108 21.851 -10.139 -0.510 -0.206 H73 LHI 228 LHI H74 H74 H 0 1 N N N -4.323 -7.504 20.475 -9.441 0.706 2.031 H74 LHI 229 LHI H74A H74A H 0 0 N N N -5.767 -7.971 21.435 -11.146 0.577 2.525 H74A LHI 230 LHI H75 H75 H 0 1 N N N -4.956 -12.124 20.630 -11.947 1.154 -1.953 H75 LHI 231 LHI H75A H75A H 0 0 N N N -5.082 -11.952 18.846 -12.029 -0.601 -1.669 H75A LHI 232 LHI H75B H75B H 0 0 N N N -3.513 -11.654 19.668 -13.446 0.421 -1.334 H75B LHI 233 LHI H76 H76 H 0 1 N N N -4.367 -8.092 23.482 -10.992 -1.895 2.409 H76 LHI 234 LHI H76A H76A H 0 0 N N N -2.923 -7.625 22.522 -9.287 -1.766 1.915 H76A LHI 235 LHI H78 H78 H 0 1 N N N -2.781 -4.577 23.576 -8.105 -1.213 5.294 H78 LHI 236 LHI H79 H79 H 0 1 N N N -2.116 -6.467 21.325 -6.770 -2.014 3.165 H79 LHI 237 LHI H79A H79A H 0 0 N N N -3.033 -5.094 20.617 -7.842 -0.963 2.208 H79A LHI 238 LHI H80 H80 H 0 1 N N N -5.371 -4.801 24.222 -10.966 -2.164 5.340 H80 LHI 239 LHI H80A H80A H 0 0 N N N -6.024 -6.470 24.105 -10.340 -0.583 5.866 H80A LHI 240 LHI H80B H80B H 0 0 N N N -4.455 -6.176 24.927 -11.618 -0.668 4.630 H80B LHI 241 LHI H81 H81 H 0 1 N N N -1.375 -3.502 21.559 -7.020 1.014 3.459 H81 LHI 242 LHI H81A H81A H 0 0 N N N -0.458 -4.876 22.266 -5.947 -0.037 4.415 H81A LHI 243 LHI H83 H83 H 0 1 N N N -0.664 -3.190 18.427 -3.441 -0.261 1.805 H83 LHI 244 LHI H84 H84 H 0 1 N N N -0.006 -2.304 21.231 -3.243 -0.816 4.381 H84 LHI 245 LHI H84A H84A H 0 0 N N N 1.526 -2.850 20.468 -4.921 -1.403 4.287 H84A LHI 246 LHI H85 H85 H 0 1 N N N 1.538 -5.457 19.427 -5.374 1.975 1.215 H85 LHI 247 LHI H85A H85A H 0 0 N N N 1.574 -4.615 21.014 -5.120 0.487 0.272 H85A LHI 248 LHI H85B H85B H 0 0 N N N 0.923 -6.285 20.898 -6.744 0.889 0.880 H85B LHI 249 LHI H86 H86 H 0 1 N N N 1.171 -1.244 18.607 -4.229 -3.116 2.633 H86 LHI 250 LHI H86A H86A H 0 0 N N N -0.360 -0.698 19.370 -2.551 -2.530 2.727 H86A LHI 251 LHI H88 H88 H 0 1 N N N 3.691 0.177 20.040 -1.858 -4.280 5.825 H88 LHI 252 LHI H89 H89 H 0 1 N N N 1.715 0.313 17.768 -0.181 -3.241 4.067 H89 LHI 253 LHI H89A H89A H 0 0 N N N 1.651 1.889 18.628 -1.378 -1.946 3.832 H89A LHI 254 LHI H90 H90 H 0 1 N N N 1.120 1.781 21.383 -4.396 -5.321 4.576 H90 LHI 255 LHI H90A H90A H 0 0 N N N 0.268 1.577 19.815 -4.224 -4.467 6.128 H90A LHI 256 LHI H90B H90B H 0 0 N N N -0.348 0.750 21.286 -5.320 -3.830 4.878 H90B LHI 257 LHI H91 H91 H 0 1 N N N 4.095 2.171 18.293 -1.162 -1.311 6.219 H91 LHI 258 LHI H91A H91A H 0 0 N N N 4.159 0.595 17.432 0.036 -2.606 6.455 H91A LHI 259 LHI H93 H93 H 0 1 N N N 4.423 1.834 14.464 2.753 -0.670 5.043 H93 LHI 260 LHI H94 H94 H 0 1 N N N 3.509 -0.520 16.108 2.684 -2.767 6.737 H94 LHI 261 LHI H94A H94A H 0 0 N N N 2.125 -0.015 15.081 1.408 -3.389 5.663 H94A LHI 262 LHI H95 H95 H 0 1 N N N 3.361 4.095 15.439 0.369 1.112 5.543 H95 LHI 263 LHI H95A H95A H 0 0 N N N 3.212 4.134 17.228 1.101 0.688 3.977 H95A LHI 264 LHI H95B H95B H 0 0 N N N 4.744 3.588 16.466 -0.624 0.363 4.270 H95B LHI 265 LHI H96 H96 H 0 1 N N N 10.402 -24.422 24.908 21.726 12.154 3.195 H96 LHI 266 LHI H96A H96A H 0 0 N N N 8.893 -25.387 25.052 20.343 12.056 4.334 H96A LHI 267 LHI H98 H98 H 0 1 N N N 7.691 -4.493 11.106 10.596 -6.426 3.156 H98 LHI 268 LHI H98A H98A H 0 0 N N N 6.132 -5.242 11.589 11.821 -6.797 1.918 H98A LHI 269 LHI H98B H98B H 0 0 N N N 7.644 -5.678 12.455 11.028 -5.203 1.936 H98B LHI 270 LHI HA1 HA1 H 0 1 N N N 0.879 -7.156 5.083 1.472 -4.017 -1.558 HA1 LHI 271 LHI HA1A HA1A H 0 0 N N N 2.061 -7.687 6.327 1.450 -2.246 -1.735 HA1A LHI 272 LHI HA1B HA1B H 0 0 N N N 1.460 -5.994 6.323 0.837 -3.280 -3.048 HA1B LHI 273 LHI HOA6 HOA6 H 0 0 N N N 8.796 -8.194 5.156 7.400 -3.133 -6.893 HOA6 LHI 274 LHI HOA7 HOA7 H 0 0 N N N 7.473 -6.330 7.473 3.606 -3.286 -7.686 HOA7 LHI 275 LHI HOA8 HOA8 H 0 0 N N N 8.570 -10.229 8.562 9.593 -6.775 -6.189 HOA8 LHI 276 LHI HOA9 HOA9 H 0 0 N N N 0.166 -9.351 10.431 2.056 -7.915 -1.378 HOA9 LHI 277 LHI O22 O22 O 0 1 N N N 4.778 -1.439 13.210 4.709 -4.901 6.373 O22 LHI 278 LHI O23 O23 O 0 1 N N N 4.983 -3.824 11.762 6.614 -7.054 4.048 O23 LHI 279 LHI H154 H154 H 0 0 N N N 4.679 -1.316 12.273 5.450 -4.285 6.449 H154 LHI 280 LHI H155 H155 H 0 0 N N N 5.141 -3.038 12.271 7.365 -6.464 4.202 H155 LHI 281 # 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 LHI N1 C23 SING N N 1 LHI N1 C24 SING N N 2 LHI N1 HN1 SING N N 3 LHI N2 C15 SING N N 4 LHI N2 C22 SING N N 5 LHI N2 HN2 SING N N 6 LHI N3 C29 SING N N 7 LHI N3 C30 SING N N 8 LHI N3 HN3 SING N N 9 LHI N4 C36 SING N N 10 LHI N4 C37 SING N N 11 LHI N4 HN4 SING N N 12 LHI N5 C37 SING N N 13 LHI N5 C38 SING N N 14 LHI N5 HN5 SING N N 15 LHI N6 C10 SING N N 16 LHI N6 C97 SING N N 17 LHI N6 HN6 SING N N 18 LHI N7 C20 SING N N 19 LHI N7 C99 SING N N 20 LHI N7 HN7 SING N N 21 LHI C8 C9 SING N N 22 LHI C8 C12 SING N N 23 LHI C8 OB2 SING N N 24 LHI C8 H8 SING N N 25 LHI C9 C10 SING N N 26 LHI C9 OB3 SING N N 27 LHI C9 H9 SING N N 28 LHI C10 C11 SING N N 29 LHI C10 H10 SING N N 30 LHI C11 OA2 SING N N 31 LHI C11 OA3 SING N N 32 LHI C11 H11 SING N N 33 LHI C12 C13 SING N N 34 LHI C12 OA2 SING N N 35 LHI C12 H12 SING N N 36 LHI C13 OA9 SING N N 37 LHI C13 H13 SING N N 38 LHI C13 H13A SING N N 39 LHI C14 C15 SING N N 40 LHI C14 C39 SING N N 41 LHI C14 OB3 SING N N 42 LHI C14 H14 SING N N 43 LHI C15 OA4 DOUB N N 44 LHI C16 C17 SING N N 45 LHI C16 C20 SING N N 46 LHI C16 OA7 SING N N 47 LHI C16 H16 SING N N 48 LHI C17 C18 SING N N 49 LHI C17 OA6 SING N N 50 LHI C17 H17 SING N N 51 LHI C18 C21 SING N N 52 LHI C18 OA5 SING N N 53 LHI C18 H18 SING N N 54 LHI C19 C20 SING N N 55 LHI C19 OA5 SING N N 56 LHI C19 OB2 SING N N 57 LHI C19 H19 SING N N 58 LHI C20 H20 SING N N 59 LHI C21 OA8 SING N N 60 LHI C21 H21 SING N N 61 LHI C21 H21A SING N N 62 LHI C22 C23 SING N N 63 LHI C22 C40 SING N N 64 LHI C22 H22 SING N N 65 LHI C23 OB1 DOUB N N 66 LHI C24 C25 SING N N 67 LHI C24 H24 SING N N 68 LHI C24 H24A SING N N 69 LHI C25 OB7 SING N N 70 LHI C25 H25 SING N N 71 LHI C25 H25A SING N N 72 LHI C26 C27 SING N N 73 LHI C26 OB7 SING N N 74 LHI C26 H26 SING N N 75 LHI C26 H26A SING N N 76 LHI C27 OB8 SING N N 77 LHI C27 H27 SING N N 78 LHI C27 H27A SING N N 79 LHI C28 C29 SING N N 80 LHI C28 OB8 SING N N 81 LHI C28 H28 SING N N 82 LHI C28 H28A SING N N 83 LHI C29 H29 SING N N 84 LHI C29 H29A SING N N 85 LHI C30 C31 SING N N 86 LHI C30 OC1 DOUB N N 87 LHI C31 C32 SING N N 88 LHI C31 H31 SING N N 89 LHI C31 H31A SING N N 90 LHI C32 C33 SING N N 91 LHI C32 H32 SING N N 92 LHI C32 H32A SING N N 93 LHI C33 C34 SING N N 94 LHI C33 H33 SING N N 95 LHI C33 H33A SING N N 96 LHI C34 C35 SING N N 97 LHI C34 H34 SING N N 98 LHI C34 H34A SING N N 99 LHI C35 C36 SING N N 100 LHI C35 SC7 SING N N 101 LHI C35 H35 SING N N 102 LHI C36 C38 SING N N 103 LHI C36 H36 SING N N 104 LHI C37 OB9 DOUB N N 105 LHI C38 C96 SING N N 106 LHI C38 H38 SING N N 107 LHI C39 H39 SING N N 108 LHI C39 H39A SING N N 109 LHI C39 H39B SING N N 110 LHI C40 H40 SING N N 111 LHI C40 H40A SING N N 112 LHI C40 H40B SING N N 113 LHI C41 C42 SING N N 114 LHI C41 H41 SING N N 115 LHI C41 H41A SING N N 116 LHI C41 H41B SING N N 117 LHI C42 C43 SING N N 118 LHI C42 C44 DOUB N N 119 LHI C43 H43 SING N N 120 LHI C43 H43A SING N N 121 LHI C43 H43B SING N N 122 LHI C44 C45 SING N N 123 LHI C44 H44 SING N N 124 LHI C45 C46 SING N N 125 LHI C45 H45 SING N N 126 LHI C45 H45A SING N N 127 LHI C46 C47 SING N N 128 LHI C46 H46 SING N N 129 LHI C46 H46A SING N N 130 LHI C47 C48 SING N N 131 LHI C47 C49 DOUB N Z 132 LHI C48 H48 SING N N 133 LHI C48 H48A SING N N 134 LHI C48 H48B SING N N 135 LHI C49 C50 SING N N 136 LHI C49 H49 SING N N 137 LHI C50 C51 SING N N 138 LHI C50 H50 SING N N 139 LHI C50 H50A SING N N 140 LHI C51 C52 SING N N 141 LHI C51 H51 SING N N 142 LHI C51 H51A SING N N 143 LHI C52 C53 SING N N 144 LHI C52 C54 DOUB N E 145 LHI C53 H53 SING N N 146 LHI C53 H53A SING N N 147 LHI C53 H53B SING N N 148 LHI C54 C55 SING N N 149 LHI C54 H54 SING N N 150 LHI C55 C56 SING N N 151 LHI C55 H55 SING N N 152 LHI C55 H55A SING N N 153 LHI C56 C57 SING N N 154 LHI C56 H56 SING N N 155 LHI C56 H56A SING N N 156 LHI C57 C58 SING N N 157 LHI C57 C59 DOUB N E 158 LHI C58 H58 SING N N 159 LHI C58 H58A SING N N 160 LHI C58 H58B SING N N 161 LHI C59 C60 SING N N 162 LHI C59 H59 SING N N 163 LHI C60 C61 SING N N 164 LHI C60 H60 SING N N 165 LHI C60 H60A SING N N 166 LHI C61 C62 SING N N 167 LHI C61 H61 SING N N 168 LHI C61 H61A SING N N 169 LHI C62 C63 DOUB N E 170 LHI C62 C65 SING N N 171 LHI C63 C64 SING N N 172 LHI C63 H63 SING N N 173 LHI C64 C66 SING N N 174 LHI C64 H64 SING N N 175 LHI C64 H64A SING N N 176 LHI C65 H65 SING N N 177 LHI C65 H65A SING N N 178 LHI C65 H65B SING N N 179 LHI C66 C67 SING N N 180 LHI C66 H66 SING N N 181 LHI C66 H66A SING N N 182 LHI C67 C68 DOUB N Z 183 LHI C67 C70 SING N N 184 LHI C68 C69 SING N N 185 LHI C68 H68 SING N N 186 LHI C69 C71 SING N N 187 LHI C69 H69 SING N N 188 LHI C69 H69A SING N N 189 LHI C70 H70 SING N N 190 LHI C70 H70A SING N N 191 LHI C70 H70B SING N N 192 LHI C71 C72 SING N N 193 LHI C71 H71 SING N N 194 LHI C71 H71A SING N N 195 LHI C72 C73 DOUB N Z 196 LHI C72 C75 SING N N 197 LHI C73 C74 SING N N 198 LHI C73 H73 SING N N 199 LHI C74 C76 SING N N 200 LHI C74 H74 SING N N 201 LHI C74 H74A SING N N 202 LHI C75 H75 SING N N 203 LHI C75 H75A SING N N 204 LHI C75 H75B SING N N 205 LHI C76 C77 SING N N 206 LHI C76 H76 SING N N 207 LHI C76 H76A SING N N 208 LHI C77 C78 DOUB N Z 209 LHI C77 C80 SING N N 210 LHI C78 C79 SING N N 211 LHI C78 H78 SING N N 212 LHI C79 C81 SING N N 213 LHI C79 H79 SING N N 214 LHI C79 H79A SING N N 215 LHI C80 H80 SING N N 216 LHI C80 H80A SING N N 217 LHI C80 H80B SING N N 218 LHI C81 C82 SING N N 219 LHI C81 H81 SING N N 220 LHI C81 H81A SING N N 221 LHI C82 C83 DOUB N E 222 LHI C82 C85 SING N N 223 LHI C83 C84 SING N N 224 LHI C83 H83 SING N N 225 LHI C84 C86 SING N N 226 LHI C84 H84 SING N N 227 LHI C84 H84A SING N N 228 LHI C85 H85 SING N N 229 LHI C85 H85A SING N N 230 LHI C85 H85B SING N N 231 LHI C86 C87 SING N N 232 LHI C86 H86 SING N N 233 LHI C86 H86A SING N N 234 LHI C87 C88 DOUB N E 235 LHI C87 C90 SING N N 236 LHI C88 C89 SING N N 237 LHI C88 H88 SING N N 238 LHI C89 C91 SING N N 239 LHI C89 H89 SING N N 240 LHI C89 H89A SING N N 241 LHI C90 H90 SING N N 242 LHI C90 H90A SING N N 243 LHI C90 H90B SING N N 244 LHI C91 C92 SING N N 245 LHI C91 H91 SING N N 246 LHI C91 H91A SING N N 247 LHI C92 C93 DOUB N Z 248 LHI C92 C95 SING N N 249 LHI C93 C94 SING N N 250 LHI C93 H93 SING N N 251 LHI C94 OC2 SING N N 252 LHI C94 H94 SING N N 253 LHI C94 H94A SING N N 254 LHI C95 H95 SING N N 255 LHI C95 H95A SING N N 256 LHI C95 H95B SING N N 257 LHI C96 SC7 SING N N 258 LHI C96 H96 SING N N 259 LHI C96 H96A SING N N 260 LHI C97 C98 SING N N 261 LHI C97 OC3 DOUB N N 262 LHI C98 H98 SING N N 263 LHI C98 H98A SING N N 264 LHI C98 H98B SING N N 265 LHI C99 CA1 SING N N 266 LHI C99 OC4 DOUB N N 267 LHI CA1 HA1 SING N N 268 LHI CA1 HA1A SING N N 269 LHI CA1 HA1B SING N N 270 LHI OA3 PC5 SING N N 271 LHI OA6 HOA6 SING N N 272 LHI OA7 HOA7 SING N N 273 LHI OA8 HOA8 SING N N 274 LHI OA9 HOA9 SING N N 275 LHI OB4 PC5 DOUB N N 276 LHI OB5 PC6 DOUB N N 277 LHI OB6 PC5 SING N N 278 LHI OB6 PC6 SING N N 279 LHI OC2 PC6 SING N N 280 LHI PC6 O22 SING N N 281 LHI PC5 O23 SING N N 282 LHI O22 H154 SING N N 283 LHI O23 H155 SING N N 284 # 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 LHI InChI InChI 1.03 ;InChI=1S/C93H155N7O23P2S/c1-62(2)29-19-30-63(3)31-20-32-64(4)33-21-34-65(5)35-22-36-66(6)37-23-38-67(7)39-24-40-68(8)41-25-42-69(9)43-26-44-70(10)45-27-46-71(11)47-28-48-72(12)51-54-117-124(111,112)123-125(113,114)122-92-84(98-76(16)104)88(87(79(60-102)120-92)121-91-83(97-75(15)103)86(107)85(106)78(59-101)119-91)118-74(14)90(109)96-73(13)89(108)95-53-56-116-58-57-115-55-52-94-81(105)50-18-17-49-80-82-77(61-126-80)99-93(110)100-82/h29,31,33,35,37,39,41,43,45,47,51,73-74,77-80,82-88,91-92,101-102,106-107H,17-28,30,32,34,36,38,40,42,44,46,48-50,52-61H2,1-16H3,(H,94,105)(H,95,108)(H,96,109)(H,97,103)(H,98,104)(H,111,112)(H,113,114)(H2,99,100,110)/b63-31-,64-33?,65-35?,66-37?,67-39-,68-41-,69-43-,70-45?,71-47?,72-51-/t73-,74+,77-,78+,79+,80-,82-,83+,84+,85-,86+,87+,88+,91-,92+/m0/s1 ; LHI InChIKey InChI 1.03 WLFSVWBINOGDFX-PARYEQGPSA-N LHI SMILES_CANONICAL CACTVS 3.370 ;C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[P](O)(=O)O[P](O)(=O)OC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CC\C=C(C)/CCC=C(C)C)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34 ; LHI SMILES CACTVS 3.370 ;C[CH](NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH](O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)O[P](O)(=O)O[P](O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)NCCOCCOCCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34 ; LHI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 ;C[C@@H](C(=O)NCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)NC(=O)[C@@H](C)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)C ; LHI SMILES "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NCCOCCOCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)NC(=O)C(C)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)NC(=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 LHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;[(2R,3R,4R,5S,6R)-4-[(2R)-1-[[(2S)-1-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]oxy-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl] [oxidanyl(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LHI "Create component" 2012-01-10 PDBJ #