data_JXD # _chem_comp.id JXD _chem_comp.name "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H78 N2 O17 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-09 _chem_comp.pdbx_modified_date 2018-10-12 _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 993.062 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JXD _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 6MPS _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.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 JXD C10 C1 C 0 1 N N S -7.070 28.382 12.783 -10.478 3.876 0.139 C10 JXD 1 JXD C12 C2 C 0 1 N N R -6.484 29.270 11.643 -9.932 3.600 1.543 C12 JXD 2 JXD C14 C3 C 0 1 N N S -6.715 28.591 10.226 -8.498 3.072 1.426 C14 JXD 3 JXD C16 C4 C 0 1 N N N -8.538 29.698 8.815 -6.319 4.097 1.057 C16 JXD 4 JXD C20 C5 C 0 1 N N N -5.628 27.545 6.441 -7.744 -1.092 1.837 C20 JXD 5 JXD C02 C6 C 0 1 N N R -5.780 24.193 8.517 -5.984 0.147 -1.354 C02 JXD 6 JXD C03 C7 C 0 1 N N S -5.652 25.746 8.306 -7.051 0.083 -0.257 C03 JXD 7 JXD C05 C8 C 0 1 N N S -6.212 27.068 10.308 -8.494 1.821 0.545 C05 JXD 8 JXD C07 C9 C 0 1 N N R -6.491 26.943 12.681 -10.397 2.594 -0.694 C07 JXD 9 JXD C08 C10 C 0 1 N N N -7.127 26.023 13.798 -10.884 2.878 -2.116 C08 JXD 10 JXD C17 C11 C 0 1 N N N -7.607 30.635 8.071 -5.442 5.154 0.436 C17 JXD 11 JXD C19 C12 C 0 1 N N R -5.785 26.014 6.751 -6.653 -0.980 0.770 C19 JXD 12 JXD C23 C13 C 0 1 N N R -5.170 23.792 6.066 -5.476 -2.252 -0.889 C23 JXD 13 JXD C31 C14 C 0 1 N N N -9.742 18.407 6.146 2.063 -1.633 1.243 C31 JXD 14 JXD C32 C15 C 0 1 N N N -8.946 17.819 4.966 2.696 -0.266 1.242 C32 JXD 15 JXD C33 C16 C 0 1 N N N -9.378 16.877 4.097 3.633 0.023 2.111 C33 JXD 16 JXD C34 C17 C 0 1 N N N -10.770 16.266 4.206 4.140 -1.039 3.053 C34 JXD 17 JXD C35 C18 C 0 1 N N N -10.926 14.925 4.995 5.394 -1.688 2.463 C35 JXD 18 JXD C36 C19 C 0 1 N N N -12.305 14.348 5.291 5.901 -2.749 3.404 C36 JXD 19 JXD C37 C20 C 0 1 N N N -12.688 13.049 5.220 5.988 -3.993 3.003 C37 JXD 20 JXD C38 C21 C 0 1 N N N -11.736 11.924 4.811 5.531 -4.372 1.618 C38 JXD 21 JXD C39 C22 C 0 1 N N N -11.558 11.558 3.299 6.725 -4.343 0.661 C39 JXD 22 JXD C40 C23 C 0 1 N N N -10.667 10.390 2.902 6.268 -4.722 -0.724 C40 JXD 23 JXD C41 C24 C 0 1 N N N -10.579 9.756 1.707 6.429 -3.885 -1.719 C41 JXD 24 JXD C42 C25 C 0 1 N N N -11.410 10.146 0.494 6.998 -2.512 -1.464 C42 JXD 25 JXD C43 C26 C 0 1 N N N -12.545 9.223 -0.014 8.517 -2.548 -1.648 C43 JXD 26 JXD C44 C27 C 0 1 N N N -13.377 8.518 1.043 9.085 -1.176 -1.393 C44 JXD 27 JXD C45 C28 C 0 1 N N N -14.369 9.223 1.708 9.823 -0.593 -2.306 C45 JXD 28 JXD C46 C29 C 0 1 N N N -15.332 8.810 2.788 10.285 0.828 -2.106 C46 JXD 29 JXD C47 C30 C 0 1 N N N -15.970 7.457 3.087 11.688 0.826 -1.495 C47 JXD 30 JXD C48 C31 C 0 1 N N N -15.818 6.381 2.008 12.151 2.247 -1.296 C48 JXD 31 JXD C49 C32 C 0 1 N N N -16.452 5.156 2.185 12.439 2.679 -0.093 C49 JXD 32 JXD C50 C33 C 0 1 N N N -16.502 3.914 1.324 13.017 4.058 0.093 C50 JXD 33 JXD C51 C34 C 0 1 N N N -17.124 3.834 -0.073 11.890 5.045 0.405 C51 JXD 34 JXD C52 C35 C 0 1 N N N -16.223 3.193 -1.131 12.468 6.425 0.591 C52 JXD 35 JXD C53 C36 C 0 1 N N N -16.761 3.087 -2.400 12.088 7.405 -0.190 C53 JXD 36 JXD C54 C37 C 0 1 N N N -16.213 2.536 -3.661 11.108 7.144 -1.304 C54 JXD 37 JXD C55 C38 C 0 1 N N N -18.164 3.594 -2.638 12.632 8.794 0.026 C55 JXD 38 JXD C56 C39 C 0 1 N N N -17.284 4.968 3.456 12.193 1.797 1.104 C56 JXD 39 JXD C57 C40 C 0 1 N N N -14.605 10.679 1.342 10.209 -1.343 -3.554 C57 JXD 40 JXD C58 C41 C 0 1 N N N -9.625 8.602 1.520 6.046 -4.294 -3.118 C58 JXD 41 JXD C59 C42 C 0 1 N N N -14.111 12.636 5.548 6.546 -5.045 3.926 C59 JXD 42 JXD C60 C43 C 0 1 N N N -8.481 16.389 2.981 4.203 1.416 2.170 C60 JXD 43 JXD C63 C44 C 0 1 N N R -4.838 23.364 7.568 -5.827 -1.241 -1.983 C63 JXD 44 JXD C65 C45 C 0 1 N N N -3.920 20.978 7.716 -4.748 -2.102 -3.991 C65 JXD 45 JXD C66 C46 C 0 1 N N N -4.103 19.491 8.057 -3.646 -2.069 -5.019 C66 JXD 46 JXD N15 N1 N 0 1 N N N -8.096 28.792 9.778 -7.646 4.100 0.822 N15 JXD 47 JXD N64 N2 N 0 1 N N N -4.947 21.915 7.876 -4.756 -1.209 -2.982 N64 JXD 48 JXD O01 O1 O 0 1 N N N -5.387 23.965 9.850 -6.383 1.084 -2.356 O01 JXD 49 JXD O04 O2 O 0 1 N N N -6.618 26.388 9.148 -7.152 1.355 0.386 O04 JXD 50 JXD O06 O3 O 0 1 N N N -6.811 26.412 11.418 -9.043 2.140 -0.735 O06 JXD 51 JXD O09 O4 O 0 1 N N N -6.829 24.686 13.478 -10.919 1.659 -2.861 O09 JXD 52 JXD O11 O5 O 0 1 N N N -6.651 28.906 14.011 -11.839 4.300 0.231 O11 JXD 53 JXD O13 O6 O 0 1 N N N -7.198 30.472 11.693 -9.935 4.810 2.303 O13 JXD 54 JXD O18 O7 O 0 1 N N N -9.731 29.760 8.537 -5.830 3.245 1.768 O18 JXD 55 JXD O21 O8 O 0 1 N N N -4.267 27.875 6.527 -7.307 -1.972 2.875 O21 JXD 56 JXD O22 O9 O 0 1 N N N -4.932 25.205 6.013 -6.496 -2.240 0.115 O22 JXD 57 JXD O24 O10 O 0 1 N N N -6.450 23.605 5.744 -4.223 -1.901 -0.300 O24 JXD 58 JXD O26 O11 O 0 1 N N N -6.102 21.865 3.852 -2.902 -4.015 -0.697 O26 JXD 59 JXD O27 O12 O 0 1 N N N -7.507 20.925 5.767 -1.850 -2.257 0.776 O27 JXD 60 JXD O29 O13 O 0 1 N N N -7.569 20.694 8.301 -0.310 -3.524 2.489 O29 JXD 61 JXD O30 O14 O 0 1 N N N -9.013 18.949 7.161 0.647 -1.503 1.107 O30 JXD 62 JXD O61 O15 O 0 1 N N N -9.667 21.468 6.939 0.072 -3.697 -0.001 O61 JXD 63 JXD O62 O16 O 0 1 N N N -8.468 22.848 4.483 -3.895 -3.688 1.600 O62 JXD 64 JXD O67 O17 O 0 1 N N N -2.816 21.307 7.288 -5.628 -2.933 -4.073 O67 JXD 65 JXD P25 P1 P 0 1 N N N -7.143 22.185 4.849 -3.211 -2.988 0.322 P25 JXD 66 JXD P28 P2 P 0 1 N N N -8.442 20.645 7.058 -0.351 -2.765 1.069 P28 JXD 67 JXD H101 H1 H 0 0 N N N -8.166 28.349 12.701 -9.884 4.657 -0.336 H101 JXD 68 JXD H121 H2 H 0 0 N N N -5.406 29.420 11.805 -10.556 2.857 2.038 H121 JXD 69 JXD H141 H3 H 0 0 N N N -6.047 29.103 9.518 -8.121 2.821 2.418 H141 JXD 70 JXD H201 H4 H 0 0 N N N -6.200 28.133 7.173 -7.944 -0.106 2.257 H201 JXD 71 JXD H202 H5 H 0 0 N N N -5.999 27.759 5.428 -8.654 -1.486 1.386 H202 JXD 72 JXD H021 H6 H 0 0 N N N -6.823 23.889 8.346 -5.034 0.460 -0.920 H021 JXD 73 JXD H031 H7 H 0 0 N N N -4.638 26.045 8.612 -8.012 -0.179 -0.700 H031 JXD 74 JXD H051 H8 H 0 0 N N N -5.116 27.071 10.401 -9.095 1.043 1.015 H051 JXD 75 JXD H071 H9 H 0 0 N N N -5.402 26.982 12.832 -11.024 1.826 -0.242 H071 JXD 76 JXD H082 H10 H 0 0 N N N -6.700 26.277 14.779 -11.885 3.309 -2.078 H082 JXD 77 JXD H081 H11 H 0 0 N N N -8.217 26.167 13.825 -10.205 3.580 -2.600 H081 JXD 78 JXD H172 H12 H 0 0 N N N -8.189 31.248 7.367 -5.767 6.139 0.771 H172 JXD 79 JXD H173 H13 H 0 0 N N N -7.094 31.290 8.791 -4.407 4.991 0.737 H173 JXD 80 JXD H171 H14 H 0 0 N N N -6.862 30.047 7.516 -5.517 5.097 -0.650 H171 JXD 81 JXD H191 H15 H 0 0 N N N -6.821 25.754 6.487 -5.712 -0.695 1.241 H191 JXD 82 JXD H231 H16 H 0 0 N N N -4.486 23.257 5.391 -5.406 -3.249 -1.324 H231 JXD 83 JXD H312 H17 H 0 0 N N N -10.397 19.195 5.747 2.456 -2.216 0.410 H312 JXD 84 JXD H311 H18 H 0 0 N N N -10.356 17.599 6.570 2.293 -2.140 2.180 H311 JXD 85 JXD H321 H19 H 0 0 N N N -7.945 18.196 4.818 2.378 0.476 0.525 H321 JXD 86 JXD H342 H20 H 0 0 N N N -11.416 17.010 4.695 4.384 -0.586 4.014 H342 JXD 87 JXD H341 H21 H 0 0 N N N -11.129 16.086 3.182 3.370 -1.798 3.194 H341 JXD 88 JXD H351 H22 H 0 0 N N N -10.382 14.159 4.422 5.150 -2.141 1.502 H351 JXD 89 JXD H352 H23 H 0 0 N N N -10.433 15.074 5.967 6.163 -0.929 2.322 H352 JXD 90 JXD H361 H24 H 0 0 N N N -13.064 15.055 5.592 6.192 -2.485 4.410 H361 JXD 91 JXD H381 H25 H 0 0 N N N -12.085 11.013 5.319 5.106 -5.375 1.637 H381 JXD 92 JXD H382 H26 H 0 0 N N N -10.740 12.197 5.191 4.776 -3.663 1.278 H382 JXD 93 JXD H391 H27 H 0 0 N N N -11.153 12.451 2.801 7.151 -3.340 0.642 H391 JXD 94 JXD H392 H28 H 0 0 N N N -12.561 11.341 2.904 7.480 -5.051 1.001 H392 JXD 95 JXD H401 H29 H 0 0 N N N -10.016 10.015 3.678 5.808 -5.683 -0.897 H401 JXD 96 JXD H422 H30 H 0 0 N N N -10.707 10.269 -0.343 6.563 -1.803 -2.168 H422 JXD 97 JXD H421 H31 H 0 0 N N N -11.874 11.115 0.729 6.762 -2.205 -0.445 H421 JXD 98 JXD H431 H32 H 0 0 N N N -13.227 9.837 -0.620 8.951 -3.257 -0.944 H431 JXD 99 JXD H432 H33 H 0 0 N N N -12.087 8.449 -0.648 8.752 -2.855 -2.667 H432 JXD 100 JXD H441 H34 H 0 0 N N N -13.198 7.478 1.274 8.885 -0.673 -0.459 H441 JXD 101 JXD H461 H35 H 0 0 N N N -14.811 9.069 3.721 10.309 1.341 -3.068 H461 JXD 102 JXD H462 H36 H 0 0 N N N -16.191 9.483 2.649 9.598 1.343 -1.436 H462 JXD 103 JXD H471 H37 H 0 0 N N N -17.046 7.622 3.246 11.665 0.313 -0.534 H471 JXD 104 JXD H472 H38 H 0 0 N N N -15.517 7.070 4.012 12.376 0.311 -2.166 H472 JXD 105 JXD H481 H39 H 0 0 N N N -15.228 6.571 1.124 12.244 2.908 -2.144 H481 JXD 106 JXD H502 H40 H 0 0 N N N -17.035 3.163 1.925 13.728 4.046 0.919 H502 JXD 107 JXD H501 H41 H 0 0 N N N -15.454 3.605 1.196 13.527 4.365 -0.820 H501 JXD 108 JXD H512 H42 H 0 0 N N N -17.366 4.856 -0.401 11.179 5.058 -0.422 H512 JXD 109 JXD H511 H43 H 0 0 N N N -18.049 3.242 -0.004 11.381 4.739 1.318 H511 JXD 110 JXD H521 H44 H 0 0 N N N -15.227 2.845 -0.900 13.196 6.605 1.369 H521 JXD 111 JXD H543 H45 H 0 0 N N N -15.191 2.167 -3.487 10.092 7.190 -0.913 H543 JXD 112 JXD H541 H46 H 0 0 N N N -16.849 1.707 -4.005 11.232 7.898 -2.082 H541 JXD 113 JXD H542 H47 H 0 0 N N N -16.192 3.325 -4.427 11.291 6.155 -1.725 H542 JXD 114 JXD H553 H48 H 0 0 N N N -18.570 4.003 -1.701 13.321 8.788 0.870 H553 JXD 115 JXD H551 H49 H 0 0 N N N -18.144 4.383 -3.404 13.158 9.122 -0.871 H551 JXD 116 JXD H552 H50 H 0 0 N N N -18.800 2.765 -2.982 11.809 9.478 0.234 H552 JXD 117 JXD H561 H51 H 0 0 N N N -17.234 5.882 4.066 13.032 1.113 1.230 H561 JXD 118 JXD H563 H52 H 0 0 N N N -18.330 4.767 3.183 12.090 2.415 1.995 H563 JXD 119 JXD H562 H53 H 0 0 N N N -16.886 4.120 4.032 11.277 1.225 0.951 H562 JXD 120 JXD H573 H54 H 0 0 N N N -15.420 11.085 1.959 9.411 -1.257 -4.291 H573 JXD 121 JXD H571 H55 H 0 0 N N N -13.686 11.256 1.523 11.127 -0.920 -3.963 H571 JXD 122 JXD H572 H56 H 0 0 N N N -14.879 10.750 0.279 10.369 -2.393 -3.312 H572 JXD 123 JXD H582 H57 H 0 0 N N N -9.085 8.416 2.460 5.005 -4.027 -3.302 H582 JXD 124 JXD H581 H58 H 0 0 N N N -10.190 7.701 1.238 6.685 -3.778 -3.835 H581 JXD 125 JXD H583 H59 H 0 0 N N N -8.905 8.847 0.726 6.170 -5.371 -3.228 H583 JXD 126 JXD H593 H60 H 0 0 N N N -14.696 13.525 5.826 5.736 -5.482 4.511 H593 JXD 127 JXD H592 H61 H 0 0 N N N -14.566 12.158 4.668 7.031 -5.825 3.338 H592 JXD 128 JXD H591 H62 H 0 0 N N N -14.102 11.925 6.388 7.274 -4.590 4.598 H591 JXD 129 JXD H602 H63 H 0 0 N N N -7.517 16.916 3.028 5.059 1.487 1.498 H602 JXD 130 JXD H601 H64 H 0 0 N N N -8.314 15.307 3.092 3.441 2.134 1.865 H601 JXD 131 JXD H603 H65 H 0 0 N N N -8.961 16.589 2.011 4.522 1.636 3.189 H603 JXD 132 JXD H631 H66 H 0 0 N N N -3.806 23.684 7.773 -6.762 -1.532 -2.462 H631 JXD 133 JXD H663 H67 H 0 0 N N N -3.169 18.949 7.849 -2.954 -1.261 -4.782 H663 JXD 134 JXD H662 H68 H 0 0 N N N -4.358 19.388 9.122 -3.113 -3.019 -5.010 H662 JXD 135 JXD H661 H69 H 0 0 N N N -4.914 19.071 7.444 -4.076 -1.902 -6.007 H661 JXD 136 JXD H151 H70 H 0 0 N N N -8.794 28.219 10.208 -8.037 4.781 0.254 H151 JXD 137 JXD H641 H71 H 0 0 N N N -5.823 21.583 8.225 -4.052 -0.544 -2.917 H641 JXD 138 JXD H011 H72 H 0 0 N N N -5.948 24.460 10.435 -5.753 1.173 -3.084 H011 JXD 139 JXD H091 H73 H 0 0 N N N -7.202 24.112 14.137 -11.220 1.764 -3.774 H091 JXD 140 JXD H111 H74 H 0 0 N N N -7.000 28.376 14.718 -12.251 4.491 -0.623 H111 JXD 141 JXD H131 H75 H 0 0 N N N -7.065 30.885 12.538 -10.811 5.204 2.411 H131 JXD 142 JXD H211 H76 H 0 0 N N N -4.153 28.800 6.342 -7.950 -2.091 3.587 H211 JXD 143 JXD H1 H77 H 0 1 N N N -7.940 21.306 8.925 -0.576 -2.973 3.237 H1 JXD 144 JXD H2 H78 H 0 1 N N N -8.495 23.007 3.547 -4.125 -3.073 2.310 H2 JXD 145 # 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 JXD C54 C53 SING N N 1 JXD C55 C53 SING N N 2 JXD C53 C52 DOUB N N 3 JXD C52 C51 SING N N 4 JXD C51 C50 SING N N 5 JXD C43 C42 SING N N 6 JXD C43 C44 SING N N 7 JXD C42 C41 SING N N 8 JXD C44 C45 DOUB N E 9 JXD C50 C49 SING N N 10 JXD C57 C45 SING N N 11 JXD C58 C41 SING N N 12 JXD C41 C40 DOUB N Z 13 JXD C45 C46 SING N N 14 JXD C48 C49 DOUB N E 15 JXD C48 C47 SING N N 16 JXD C49 C56 SING N N 17 JXD C46 C47 SING N N 18 JXD C40 C39 SING N N 19 JXD C60 C33 SING N N 20 JXD C39 C38 SING N N 21 JXD O26 P25 DOUB N N 22 JXD C33 C34 SING N N 23 JXD C33 C32 DOUB N Z 24 JXD C34 C35 SING N N 25 JXD O62 P25 SING N N 26 JXD C38 C37 SING N N 27 JXD P25 O24 SING N N 28 JXD P25 O27 SING N N 29 JXD C32 C31 SING N N 30 JXD C35 C36 SING N N 31 JXD C37 C36 DOUB N Z 32 JXD C37 C59 SING N N 33 JXD O24 C23 SING N N 34 JXD O27 P28 SING N N 35 JXD O22 C23 SING N N 36 JXD O22 C19 SING N N 37 JXD C23 C63 SING N N 38 JXD C31 O30 SING N N 39 JXD C20 O21 SING N N 40 JXD C20 C19 SING N N 41 JXD C19 C03 SING N N 42 JXD O61 P28 DOUB N N 43 JXD P28 O30 SING N N 44 JXD P28 O29 SING N N 45 JXD O67 C65 DOUB N N 46 JXD C63 N64 SING N N 47 JXD C63 C02 SING N N 48 JXD C65 N64 SING N N 49 JXD C65 C66 SING N N 50 JXD C17 C16 SING N N 51 JXD C03 C02 SING N N 52 JXD C03 O04 SING N N 53 JXD C02 O01 SING N N 54 JXD O18 C16 DOUB N N 55 JXD C16 N15 SING N N 56 JXD O04 C05 SING N N 57 JXD N15 C14 SING N N 58 JXD C14 C05 SING N N 59 JXD C14 C12 SING N N 60 JXD C05 O06 SING N N 61 JXD O06 C07 SING N N 62 JXD C12 O13 SING N N 63 JXD C12 C10 SING N N 64 JXD C07 C10 SING N N 65 JXD C07 C08 SING N N 66 JXD C10 O11 SING N N 67 JXD O09 C08 SING N N 68 JXD C10 H101 SING N N 69 JXD C12 H121 SING N N 70 JXD C14 H141 SING N N 71 JXD C20 H201 SING N N 72 JXD C20 H202 SING N N 73 JXD C02 H021 SING N N 74 JXD C03 H031 SING N N 75 JXD C05 H051 SING N N 76 JXD C07 H071 SING N N 77 JXD C08 H082 SING N N 78 JXD C08 H081 SING N N 79 JXD C17 H172 SING N N 80 JXD C17 H173 SING N N 81 JXD C17 H171 SING N N 82 JXD C19 H191 SING N N 83 JXD C23 H231 SING N N 84 JXD C31 H312 SING N N 85 JXD C31 H311 SING N N 86 JXD C32 H321 SING N N 87 JXD C34 H342 SING N N 88 JXD C34 H341 SING N N 89 JXD C35 H351 SING N N 90 JXD C35 H352 SING N N 91 JXD C36 H361 SING N N 92 JXD C38 H381 SING N N 93 JXD C38 H382 SING N N 94 JXD C39 H391 SING N N 95 JXD C39 H392 SING N N 96 JXD C40 H401 SING N N 97 JXD C42 H422 SING N N 98 JXD C42 H421 SING N N 99 JXD C43 H431 SING N N 100 JXD C43 H432 SING N N 101 JXD C44 H441 SING N N 102 JXD C46 H461 SING N N 103 JXD C46 H462 SING N N 104 JXD C47 H471 SING N N 105 JXD C47 H472 SING N N 106 JXD C48 H481 SING N N 107 JXD C50 H502 SING N N 108 JXD C50 H501 SING N N 109 JXD C51 H512 SING N N 110 JXD C51 H511 SING N N 111 JXD C52 H521 SING N N 112 JXD C54 H543 SING N N 113 JXD C54 H541 SING N N 114 JXD C54 H542 SING N N 115 JXD C55 H553 SING N N 116 JXD C55 H551 SING N N 117 JXD C55 H552 SING N N 118 JXD C56 H561 SING N N 119 JXD C56 H563 SING N N 120 JXD C56 H562 SING N N 121 JXD C57 H573 SING N N 122 JXD C57 H571 SING N N 123 JXD C57 H572 SING N N 124 JXD C58 H582 SING N N 125 JXD C58 H581 SING N N 126 JXD C58 H583 SING N N 127 JXD C59 H593 SING N N 128 JXD C59 H592 SING N N 129 JXD C59 H591 SING N N 130 JXD C60 H602 SING N N 131 JXD C60 H601 SING N N 132 JXD C60 H603 SING N N 133 JXD C63 H631 SING N N 134 JXD C66 H663 SING N N 135 JXD C66 H662 SING N N 136 JXD C66 H661 SING N N 137 JXD N15 H151 SING N N 138 JXD N64 H641 SING N N 139 JXD O01 H011 SING N N 140 JXD O09 H091 SING N N 141 JXD O11 H111 SING N N 142 JXD O13 H131 SING N N 143 JXD O21 H211 SING N N 144 JXD O29 H1 SING N N 145 JXD O62 H2 SING N N 146 # 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 JXD SMILES ACDLabs 12.01 "C1(O)C(O)C(C(OC1CO)OC2C(O)C(C(OC2CO)OP(=O)(OP(O)(OC[C@H]=C(CC[C@H]=C(C)CC[C@H]=C(CC\C=C(\CC\C=C(/C)CC[C@H]=C(C)C)C)C)C)=O)O)NC(C)=O)NC(C)=O" JXD InChI InChI 1.03 ;InChI=1S/C46H78N2O17P2/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)25-26-60-66(56,57)65-67(58,59)64-46-40(48-36(9)52)43(55)44(38(28-50)62-46)63-45-39(47-35(8)51)42(54)41(53)37(27-49)61-45/h15,17,19,21,23,25,37-46,49-50,53-55H,10-14,16,18,20,22,24,26-28H2,1-9H3,(H,47,51)(H,48,52)(H,56,57)(H,58,59)/b30-17+,31-19+,32-21-,33-23-,34-25-/t37-,38-,39+,40-,41-,42-,43-,44-,45+,46-/m1/s1 ; JXD InChIKey InChI 1.03 MUXGVGLOWSLCMK-NSGWRCNHSA-N JXD SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC/C(C)=C/CC/C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O" JXD SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)[CH](O)[CH]1NC(C)=O" JXD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)C" JXD SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O)NC(=O)C)C)C)C)C)C)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 JXD "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose" JXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl] [[(2~{Z},6~{Z},10~{Z},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenoxy]-oxidanyl-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 JXD "Create component" 2018-10-09 RCSB JXD "Initial release" 2018-10-17 RCSB #