data_AJP # _chem_comp.id AJP _chem_comp.name Digitonin _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C56 H92 O29" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-18 _chem_comp.pdbx_modified_date 2021-08-12 _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 1229.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJP _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 7ETW _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 AJP C01 C1 C 0 1 N N N 96.333 99.977 111.038 15.450 3.497 0.720 C01 AJP 1 AJP C02 C2 C 0 1 N N R 97.122 100.312 112.290 14.497 2.912 -0.324 C02 AJP 2 AJP C03 C3 C 0 1 N N N 96.417 99.772 113.520 13.086 3.462 -0.094 C03 AJP 3 AJP C04 C4 C 0 1 N N N 97.085 100.264 114.793 12.130 2.819 -1.105 C04 AJP 4 AJP C05 C5 C 0 1 N N R 97.269 101.769 114.765 12.207 1.301 -0.976 C05 AJP 5 AJP C06 C6 C 0 1 N N S 98.077 102.209 115.955 11.290 0.635 -2.019 C06 AJP 6 AJP C07 C7 C 0 1 N N R 97.624 103.632 116.176 10.719 -0.598 -1.286 C07 AJP 7 AJP C08 C8 C 0 1 N N R 96.391 103.814 115.305 11.344 -0.506 0.143 C08 AJP 8 AJP O09 O1 O 0 1 N N N 96.042 102.503 114.857 11.695 0.884 0.301 O09 AJP 9 AJP C10 C9 C 0 1 N N S 95.368 104.555 116.165 10.205 -0.842 1.136 C10 AJP 10 AJP C11 C10 C 0 1 N N S 96.267 105.179 117.226 9.012 -1.227 0.269 C11 AJP 11 AJP C12 C11 C 0 1 N N S 97.212 104.051 117.574 9.225 -0.393 -1.023 C12 AJP 12 AJP C13 C12 C 0 1 N N N 98.347 104.611 118.400 8.288 -0.955 -2.077 C13 AJP 13 AJP C14 C13 C 0 1 N N N 97.774 105.291 119.631 6.850 -0.718 -1.588 C14 AJP 14 AJP C15 C14 C 0 1 N N S 96.871 106.446 119.224 6.611 -1.367 -0.229 C15 AJP 15 AJP C16 C15 C 0 1 N N R 95.687 105.879 118.447 7.638 -0.888 0.810 C16 AJP 16 AJP C17 C16 C 0 1 N N N 94.684 106.947 118.056 7.390 -1.615 2.132 C17 AJP 17 AJP C18 C17 C 0 1 N N N 94.284 107.756 119.277 5.978 -1.300 2.630 C18 AJP 18 AJP C19 C18 C 0 1 N N S 95.516 108.383 119.902 4.954 -1.768 1.594 C19 AJP 19 AJP C20 C19 C 0 1 N N S 96.477 107.325 120.408 5.202 -1.045 0.268 C20 AJP 20 AJP C21 C20 C 0 1 N N N 97.690 108.054 120.964 4.177 -1.516 -0.766 C21 AJP 21 AJP C22 C21 C 0 1 N N R 97.316 108.938 122.144 2.765 -1.202 -0.268 C22 AJP 22 AJP C23 C22 C 0 1 N N R 96.242 109.951 121.778 2.519 -1.925 1.058 C23 AJP 23 AJP C24 C23 C 0 1 N N N 95.086 109.357 120.988 3.543 -1.453 2.093 C24 AJP 24 AJP O25 O2 O 0 1 N N N 95.725 110.533 122.970 1.201 -1.630 1.523 O25 AJP 25 AJP C26 C24 C 0 1 N N R 95.411 111.895 122.720 0.375 -2.784 1.698 C26 AJP 26 AJP C27 C25 C 0 1 N N R 94.498 112.484 123.775 -0.910 -2.386 2.429 C27 AJP 27 AJP C28 C26 C 0 1 N N R 94.108 113.872 123.300 -1.816 -3.614 2.559 C28 AJP 28 AJP C29 C27 C 0 1 N N R 95.356 114.705 123.031 -2.093 -4.180 1.163 C29 AJP 29 AJP C30 C28 C 0 1 N N R 96.349 113.946 122.160 -0.762 -4.509 0.481 C30 AJP 30 AJP O31 O3 O 0 1 N N N 96.603 112.661 122.709 0.044 -3.331 0.420 O31 AJP 31 AJP C32 C29 C 0 1 N N N 97.673 114.683 122.046 -1.028 -5.019 -0.937 C32 AJP 32 AJP O33 O4 O 0 1 N N N 97.463 115.996 121.518 0.202 -5.433 -1.533 O33 AJP 33 AJP O34 O5 O 0 1 N N N 95.977 115.039 124.268 -2.801 -3.211 0.387 O34 AJP 34 AJP C35 C30 C 0 1 N N S 96.194 116.439 124.438 -4.222 -3.351 0.440 C35 AJP 35 AJP C36 C31 C 0 1 N N R 96.227 116.730 125.928 -4.880 -2.123 -0.196 C36 AJP 36 AJP C37 C32 C 0 1 N N S 96.617 118.174 126.198 -6.400 -2.307 -0.190 C37 AJP 37 AJP C38 C33 C 0 1 N N R 97.901 118.506 125.463 -6.750 -3.603 -0.929 C38 AJP 38 AJP C39 C34 C 0 1 N N R 97.723 118.202 123.985 -6.020 -4.773 -0.265 C39 AJP 39 AJP O40 O6 O 0 1 N N N 97.431 116.816 123.837 -4.613 -4.524 -0.277 O40 AJP 40 AJP C41 C35 C 0 1 N N N 98.966 118.562 123.181 -6.317 -6.062 -1.035 C41 AJP 41 AJP O42 O7 O 0 1 N N N 100.132 118.457 124.004 -5.732 -7.171 -0.349 O42 AJP 42 AJP O43 O8 O 0 1 N N N 98.232 119.885 125.645 -8.160 -3.822 -0.868 O43 AJP 43 AJP O44 O9 O 0 1 N N N 96.793 118.377 127.596 -7.019 -1.200 -0.848 O44 AJP 44 AJP C45 C36 C 0 1 N N S 95.933 119.402 128.087 -8.324 -0.887 -0.357 C45 AJP 45 AJP C46 C37 C 0 1 N N R 96.097 119.520 129.597 -8.836 0.383 -1.041 C46 AJP 46 AJP C47 C38 C 0 1 N N S 95.267 120.677 130.137 -10.258 0.678 -0.555 C47 AJP 47 AJP C48 C39 C 0 1 N N R 95.551 121.949 129.349 -11.146 -0.536 -0.842 C48 AJP 48 AJP C49 C40 C 0 1 N N N 95.380 121.687 127.861 -10.545 -1.770 -0.166 C49 AJP 49 AJP O50 O10 O 0 1 N N N 96.267 120.642 127.467 -9.212 -1.970 -0.640 O50 AJP 50 AJP O51 O11 O 0 1 N N N 94.661 122.992 129.762 -12.458 -0.300 -0.328 O51 AJP 51 AJP O52 O12 O 0 1 N N N 95.559 120.873 131.526 -10.771 1.820 -1.243 O52 AJP 52 AJP O53 O13 O 0 1 N N N 95.682 118.305 130.232 -7.981 1.481 -0.712 O53 AJP 53 AJP O54 O14 O 0 1 N N N 94.932 116.486 126.484 -4.537 -0.956 0.554 O54 AJP 54 AJP C55 C41 C 0 1 N N S 94.924 115.835 127.756 -4.132 0.153 -0.251 C55 AJP 55 AJP C56 C42 C 0 1 N N R 94.472 114.392 127.572 -4.044 1.410 0.619 C56 AJP 56 AJP C57 C43 C 0 1 N N S 94.558 113.661 128.898 -3.552 2.581 -0.237 C57 AJP 57 AJP C58 C44 C 0 1 N N S 95.994 113.733 129.385 -2.203 2.210 -0.862 C58 AJP 58 AJP C59 C45 C 0 1 N N R 96.360 115.197 129.588 -2.363 0.923 -1.675 C59 AJP 59 AJP O60 O15 O 0 1 N N N 96.222 115.902 128.355 -2.852 -0.117 -0.826 O60 AJP 60 AJP C61 C46 C 0 1 N N N 97.787 115.353 130.098 -1.007 0.513 -2.254 C61 AJP 61 AJP O62 O16 O 0 1 N N N 98.721 114.997 129.072 -1.170 -0.642 -3.079 O62 AJP 62 AJP O63 O17 O 0 1 N N N 96.857 113.116 128.423 -1.238 2.006 0.171 O63 AJP 63 AJP O64 O18 O 0 1 N N N 94.131 112.312 128.756 -3.396 3.740 0.583 O64 AJP 64 AJP C65 C47 C 0 1 N N S 93.317 111.914 129.857 -4.569 4.552 0.671 C65 AJP 65 AJP C66 C48 C 0 1 N N R 92.883 110.471 129.653 -4.328 5.691 1.666 C66 AJP 66 AJP C67 C49 C 0 1 N N S 92.071 109.980 130.838 -5.567 6.590 1.709 C67 AJP 67 AJP C68 C50 C 0 1 N N S 92.870 110.195 132.112 -5.861 7.105 0.297 C68 AJP 68 AJP C69 C51 C 0 1 N N R 93.296 111.654 132.225 -6.042 5.911 -0.645 C69 AJP 69 AJP O70 O19 O 0 1 N N N 94.054 112.030 131.074 -4.867 5.100 -0.615 O70 AJP 70 AJP C71 C52 C 0 1 N N N 94.128 111.865 133.484 -6.277 6.417 -2.070 C71 AJP 71 AJP O72 O20 O 0 1 N N N 93.506 111.193 134.585 -6.561 5.310 -2.927 O72 AJP 72 AJP O73 O21 O 0 1 N N N 92.089 109.824 133.254 -7.057 7.887 0.312 O73 AJP 73 AJP O74 O22 O 0 1 N N N 91.764 108.592 130.673 -5.324 7.697 2.580 O74 AJP 74 AJP O75 O23 O 0 1 N N N 92.103 110.364 128.458 -4.087 5.147 2.965 O75 AJP 75 AJP O76 O24 O 0 1 N N N 93.121 114.365 127.102 -5.335 1.716 1.149 O76 AJP 76 AJP O77 O25 O 0 1 N N N 93.276 114.509 124.275 -3.048 -3.236 3.175 O77 AJP 77 AJP O78 O26 O 0 1 N N N 93.343 111.660 123.945 -0.585 -1.892 3.730 O78 AJP 78 AJP O79 O27 O 0 1 N N N 98.486 109.630 122.593 1.810 -1.643 -1.235 O79 AJP 79 AJP C80 C53 C 0 1 N N N 95.881 106.463 121.501 5.065 0.464 0.476 C80 AJP 80 AJP C81 C54 C 0 1 N N N 96.526 102.915 118.313 8.928 1.085 -0.760 C81 AJP 81 AJP O82 O28 O 0 1 N N N 94.376 103.669 116.685 9.890 0.303 1.932 O82 AJP 82 AJP C83 C55 C 0 1 N N N 99.557 102.120 115.686 12.097 0.204 -3.245 C83 AJP 83 AJP O84 O29 O 0 1 N N N 97.990 102.133 113.597 13.546 0.847 -1.143 O84 AJP 84 AJP C85 C56 C 0 1 N N N 97.277 101.816 112.411 14.471 1.387 -0.195 C85 AJP 85 AJP H1 H1 H 0 1 N N N 96.223 98.886 110.954 16.453 3.102 0.558 H1 AJP 86 AJP H2 H2 H 0 1 N N N 95.338 100.442 111.096 15.469 4.583 0.627 H2 AJP 87 AJP H3 H3 H 0 1 N N N 96.866 100.360 110.155 15.108 3.223 1.718 H3 AJP 88 AJP H4 H4 H 0 1 N N N 98.119 99.854 112.218 14.838 3.187 -1.323 H4 AJP 89 AJP H5 H5 H 0 1 N N N 95.370 100.108 113.511 12.762 3.222 0.918 H5 AJP 90 AJP H6 H6 H 0 1 N N N 96.449 98.673 113.499 13.089 4.543 -0.231 H6 AJP 91 AJP H7 H7 H 0 1 N N N 96.458 99.995 115.655 11.111 3.151 -0.905 H7 AJP 92 AJP H8 H8 H 0 1 N N N 98.069 99.783 114.891 12.417 3.114 -2.115 H8 AJP 93 AJP H9 H9 H 0 1 N N N 97.819 101.595 116.830 10.486 1.313 -2.308 H9 AJP 94 AJP H10 H10 H 0 1 N N N 98.410 104.314 115.820 10.935 -1.534 -1.801 H10 AJP 95 AJP H11 H11 H 0 1 N N N 96.655 104.448 114.446 12.198 -1.174 0.261 H11 AJP 96 AJP H12 H12 H 0 1 N N N 94.902 105.353 115.568 10.495 -1.676 1.774 H12 AJP 97 AJP H13 H13 H 0 1 N N N 96.873 105.934 116.703 9.059 -2.289 0.031 H13 AJP 98 AJP H14 H14 H 0 1 N N N 99.017 103.795 118.708 8.446 -0.441 -3.025 H14 AJP 99 AJP H15 H15 H 0 1 N N N 98.911 105.343 117.803 8.466 -2.023 -2.199 H15 AJP 100 AJP H16 H16 H 0 1 N N N 97.190 104.561 120.210 6.672 0.355 -1.507 H16 AJP 101 AJP H17 H17 H 0 1 N N N 98.598 105.675 120.250 6.153 -1.141 -2.311 H17 AJP 102 AJP H18 H18 H 0 1 N N N 97.444 107.077 118.528 6.710 -2.447 -0.332 H18 AJP 103 AJP H19 H19 H 0 1 N N N 95.180 105.131 119.075 7.551 0.190 0.944 H19 AJP 104 AJP H20 H20 H 0 1 N N N 95.136 107.615 117.308 7.491 -2.690 1.980 H20 AJP 105 AJP H21 H21 H 0 1 N N N 93.791 106.469 117.627 8.119 -1.283 2.872 H21 AJP 106 AJP H22 H22 H 0 1 N N N 93.583 108.549 118.977 5.802 -1.816 3.574 H22 AJP 107 AJP H23 H23 H 0 1 N N N 93.798 107.095 120.010 5.878 -0.225 2.780 H23 AJP 108 AJP H24 H24 H 0 1 N N N 96.032 108.960 119.120 5.054 -2.843 1.446 H24 AJP 109 AJP H25 H25 H 0 1 N N N 98.433 107.313 121.294 4.352 -1.002 -1.711 H25 AJP 110 AJP H26 H26 H 0 1 N N N 98.125 108.681 120.171 4.279 -2.592 -0.915 H26 AJP 111 AJP H27 H27 H 0 1 N N N 96.931 108.298 122.951 2.663 -0.127 -0.120 H27 AJP 112 AJP H28 H28 H 0 1 N N N 96.708 110.735 121.163 2.621 -3.000 0.910 H28 AJP 113 AJP H29 H29 H 0 1 N N N 94.531 110.180 120.514 3.368 -1.967 3.037 H29 AJP 114 AJP H30 H30 H 0 1 N N N 94.425 108.825 121.688 3.441 -0.378 2.240 H30 AJP 115 AJP H31 H31 H 0 1 N N N 94.910 111.982 121.745 0.911 -3.529 2.285 H31 AJP 116 AJP H32 H32 H 0 1 N N N 95.050 112.570 124.723 -1.426 -1.610 1.863 H32 AJP 117 AJP H33 H33 H 0 1 N N N 93.553 113.770 122.356 -1.320 -4.370 3.169 H33 AJP 118 AJP H34 H34 H 0 1 N N N 95.057 115.622 122.503 -2.692 -5.086 1.250 H34 AJP 119 AJP H35 H35 H 0 1 N N N 95.920 113.843 121.152 -0.241 -5.277 1.051 H35 AJP 120 AJP H36 H36 H 0 1 N N N 98.343 114.125 121.376 -1.715 -5.864 -0.896 H36 AJP 121 AJP H37 H37 H 0 1 N N N 98.132 114.761 123.042 -1.470 -4.220 -1.534 H37 AJP 122 AJP H38 H38 H 0 1 N N N 98.296 116.448 121.451 0.109 -5.769 -2.435 H38 AJP 123 AJP H39 H39 H 0 1 N N N 95.367 117.006 123.985 -4.541 -3.437 1.479 H39 AJP 124 AJP H40 H40 H 0 1 N N N 96.969 116.070 126.401 -4.530 -2.014 -1.223 H40 AJP 125 AJP H41 H41 H 0 1 N N N 95.817 118.829 125.822 -6.756 -2.366 0.839 H41 AJP 126 AJP H42 H42 H 0 1 N N N 98.708 117.872 125.858 -6.439 -3.522 -1.971 H42 AJP 127 AJP H43 H43 H 0 1 N N N 96.881 118.800 123.607 -6.362 -4.877 0.764 H43 AJP 128 AJP H44 H44 H 0 1 N N N 99.060 117.874 122.328 -7.395 -6.204 -1.103 H44 AJP 129 AJP H45 H45 H 0 1 N N N 98.874 119.594 122.811 -5.896 -5.991 -2.037 H45 AJP 130 AJP H46 H46 H 0 1 N N N 100.901 118.683 123.494 -5.880 -8.023 -0.781 H46 AJP 131 AJP H47 H47 H 0 1 N N N 98.341 120.065 126.571 -8.453 -4.627 -1.316 H47 AJP 132 AJP H48 H48 H 0 1 N N N 94.886 119.146 127.869 -8.278 -0.726 0.720 H48 AJP 133 AJP H49 H49 H 0 1 N N N 97.156 119.714 129.820 -8.843 0.237 -2.121 H49 AJP 134 AJP H50 H50 H 0 1 N N N 94.203 120.426 130.017 -10.243 0.875 0.517 H50 AJP 135 AJP H51 H51 H 0 1 N N N 96.592 122.252 129.535 -11.201 -0.700 -1.919 H51 AJP 136 AJP H52 H52 H 0 1 N N N 95.614 122.602 127.296 -10.528 -1.621 0.914 H52 AJP 137 AJP H53 H53 H 0 1 N N N 94.342 121.386 127.657 -11.150 -2.646 -0.402 H53 AJP 138 AJP H54 H54 H 0 1 N N N 94.771 123.153 130.692 -13.075 -1.030 -0.475 H54 AJP 139 AJP H55 H55 H 0 1 N N N 95.377 120.073 132.004 -11.670 2.065 -0.984 H55 AJP 140 AJP H56 H56 H 0 1 N N N 95.787 118.387 131.173 -7.062 1.360 -0.988 H56 AJP 141 AJP H57 H57 H 0 1 N N N 94.198 116.336 128.413 -4.862 0.312 -1.045 H57 AJP 142 AJP H58 H58 H 0 1 N N N 95.137 113.899 126.847 -3.344 1.238 1.437 H58 AJP 143 AJP H59 H59 H 0 1 N N N 93.916 114.180 129.625 -4.275 2.785 -1.026 H59 AJP 144 AJP H60 H60 H 0 1 N N N 96.070 113.211 130.350 -1.872 3.016 -1.517 H60 AJP 145 AJP H61 H61 H 0 1 N N N 95.676 115.624 130.336 -3.069 1.092 -2.488 H61 AJP 146 AJP H62 H62 H 0 1 N N N 97.936 114.697 130.968 -0.604 1.332 -2.850 H62 AJP 147 AJP H63 H63 H 0 1 N N N 97.954 116.399 130.395 -0.319 0.284 -1.440 H63 AJP 148 AJP H64 H64 H 0 1 N N N 99.607 115.098 129.401 -0.341 -0.997 -3.426 H64 AJP 149 AJP H65 H65 H 0 1 N N N 97.756 113.161 128.728 -0.339 1.858 -0.154 H65 AJP 150 AJP H66 H66 H 0 1 N N N 92.418 112.546 129.904 -5.407 3.944 1.010 H66 AJP 151 AJP H67 H67 H 0 1 N N N 93.784 109.846 129.564 -3.464 6.275 1.348 H67 AJP 152 AJP H68 H68 H 0 1 N N N 91.142 110.566 130.899 -6.420 6.018 2.074 H68 AJP 153 AJP H69 H69 H 0 1 N N N 93.775 109.572 132.065 -5.028 7.718 -0.048 H69 AJP 154 AJP H70 H70 H 0 1 N N N 92.392 112.277 132.295 -6.900 5.321 -0.323 H70 AJP 155 AJP H71 H71 H 0 1 N N N 95.138 111.457 133.329 -7.120 7.108 -2.076 H71 AJP 156 AJP H72 H72 H 0 1 N N N 94.196 112.941 133.702 -5.384 6.931 -2.425 H72 AJP 157 AJP H73 H73 H 0 1 N N N 94.024 111.324 135.370 -6.721 5.557 -3.849 H73 AJP 158 AJP H74 H74 H 0 1 N N N 92.598 109.962 134.044 -7.015 8.658 0.894 H74 AJP 159 AJP H75 H75 H 0 1 N N N 91.256 108.289 131.416 -5.124 7.444 3.492 H75 AJP 160 AJP H76 H76 H 0 1 N N N 91.834 109.461 128.335 -3.318 4.562 3.010 H76 AJP 161 AJP H77 H77 H 0 1 N N N 92.843 113.464 126.988 -5.711 1.014 1.699 H77 AJP 162 AJP H78 H78 H 0 1 N N N 92.504 113.977 124.430 -2.947 -2.862 4.061 H78 AJP 163 AJP H79 H79 H 0 1 N N N 92.778 112.039 124.608 -0.009 -1.115 3.724 H79 AJP 164 AJP H80 H80 H 0 1 N N N 98.262 110.185 123.331 0.897 -1.403 -1.024 H80 AJP 165 AJP H81 H81 H 0 1 N N N 95.597 107.096 122.354 5.243 0.979 -0.469 H81 AJP 166 AJP H82 H82 H 0 1 N N N 94.990 105.946 121.115 4.060 0.693 0.830 H82 AJP 167 AJP H83 H83 H 0 1 N N N 96.623 105.720 121.827 5.794 0.797 1.214 H83 AJP 168 AJP H84 H84 H 0 1 N N N 96.241 103.252 119.321 9.068 1.653 -1.680 H84 AJP 169 AJP H85 H85 H 0 1 N N N 95.625 102.609 117.760 7.898 1.194 -0.419 H85 AJP 170 AJP H86 H86 H 0 1 N N N 97.215 102.061 118.393 9.606 1.461 0.006 H86 AJP 171 AJP H87 H87 H 0 1 N N N 93.758 104.160 117.213 10.624 0.618 2.476 H87 AJP 172 AJP H88 H88 H 0 1 N N N 100.113 102.449 116.577 12.881 -0.488 -2.938 H88 AJP 173 AJP H89 H89 H 0 1 N N N 99.825 101.079 115.451 11.437 -0.288 -3.960 H89 AJP 174 AJP H90 H90 H 0 1 N N N 99.814 102.767 114.834 12.547 1.081 -3.710 H90 AJP 175 AJP H91 H91 H 0 1 N N N 97.830 102.197 111.540 15.466 0.988 -0.390 H91 AJP 176 AJP H92 H92 H 0 1 N N N 96.282 102.284 112.447 14.160 1.112 0.813 H92 AJP 177 # # 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 AJP C01 C02 SING N N 1 AJP C02 C85 SING N N 2 AJP C02 C03 SING N N 3 AJP C85 O84 SING N N 4 AJP C03 C04 SING N N 5 AJP O84 C05 SING N N 6 AJP C05 C04 SING N N 7 AJP C05 O09 SING N N 8 AJP C05 C06 SING N N 9 AJP O09 C08 SING N N 10 AJP C08 C10 SING N N 11 AJP C08 C07 SING N N 12 AJP C83 C06 SING N N 13 AJP C06 C07 SING N N 14 AJP C10 O82 SING N N 15 AJP C10 C11 SING N N 16 AJP C07 C12 SING N N 17 AJP C11 C12 SING N N 18 AJP C11 C16 SING N N 19 AJP C12 C81 SING N N 20 AJP C12 C13 SING N N 21 AJP C17 C16 SING N N 22 AJP C17 C18 SING N N 23 AJP C13 C14 SING N N 24 AJP C16 C15 SING N N 25 AJP C15 C14 SING N N 26 AJP C15 C20 SING N N 27 AJP C18 C19 SING N N 28 AJP C19 C20 SING N N 29 AJP C19 C24 SING N N 30 AJP C20 C21 SING N N 31 AJP C20 C80 SING N N 32 AJP C21 C22 SING N N 33 AJP C24 C23 SING N N 34 AJP O33 C32 SING N N 35 AJP C23 C22 SING N N 36 AJP C23 O25 SING N N 37 AJP C32 C30 SING N N 38 AJP C22 O79 SING N N 39 AJP C30 O31 SING N N 40 AJP C30 C29 SING N N 41 AJP O31 C26 SING N N 42 AJP C26 O25 SING N N 43 AJP C26 C27 SING N N 44 AJP C29 C28 SING N N 45 AJP C29 O34 SING N N 46 AJP C41 C39 SING N N 47 AJP C41 O42 SING N N 48 AJP C28 C27 SING N N 49 AJP C28 O77 SING N N 50 AJP C27 O78 SING N N 51 AJP O40 C39 SING N N 52 AJP O40 C35 SING N N 53 AJP C39 C38 SING N N 54 AJP O34 C35 SING N N 55 AJP C35 C36 SING N N 56 AJP C38 O43 SING N N 57 AJP C38 C37 SING N N 58 AJP C36 C37 SING N N 59 AJP C36 O54 SING N N 60 AJP C37 O44 SING N N 61 AJP O54 C55 SING N N 62 AJP O76 C56 SING N N 63 AJP O50 C49 SING N N 64 AJP O50 C45 SING N N 65 AJP C56 C55 SING N N 66 AJP C56 C57 SING N N 67 AJP O44 C45 SING N N 68 AJP C55 O60 SING N N 69 AJP C49 C48 SING N N 70 AJP C45 C46 SING N N 71 AJP O60 C59 SING N N 72 AJP O63 C58 SING N N 73 AJP O75 C66 SING N N 74 AJP O64 C57 SING N N 75 AJP O64 C65 SING N N 76 AJP C57 C58 SING N N 77 AJP O62 C61 SING N N 78 AJP C48 O51 SING N N 79 AJP C48 C47 SING N N 80 AJP C58 C59 SING N N 81 AJP C59 C61 SING N N 82 AJP C46 C47 SING N N 83 AJP C46 O53 SING N N 84 AJP C66 C65 SING N N 85 AJP C66 C67 SING N N 86 AJP C65 O70 SING N N 87 AJP C47 O52 SING N N 88 AJP O74 C67 SING N N 89 AJP C67 C68 SING N N 90 AJP O70 C69 SING N N 91 AJP C68 C69 SING N N 92 AJP C68 O73 SING N N 93 AJP C69 C71 SING N N 94 AJP C71 O72 SING N N 95 AJP C01 H1 SING N N 96 AJP C01 H2 SING N N 97 AJP C01 H3 SING N N 98 AJP C02 H4 SING N N 99 AJP C03 H5 SING N N 100 AJP C03 H6 SING N N 101 AJP C04 H7 SING N N 102 AJP C04 H8 SING N N 103 AJP C06 H9 SING N N 104 AJP C07 H10 SING N N 105 AJP C08 H11 SING N N 106 AJP C10 H12 SING N N 107 AJP C11 H13 SING N N 108 AJP C13 H14 SING N N 109 AJP C13 H15 SING N N 110 AJP C14 H16 SING N N 111 AJP C14 H17 SING N N 112 AJP C15 H18 SING N N 113 AJP C16 H19 SING N N 114 AJP C17 H20 SING N N 115 AJP C17 H21 SING N N 116 AJP C18 H22 SING N N 117 AJP C18 H23 SING N N 118 AJP C19 H24 SING N N 119 AJP C21 H25 SING N N 120 AJP C21 H26 SING N N 121 AJP C22 H27 SING N N 122 AJP C23 H28 SING N N 123 AJP C24 H29 SING N N 124 AJP C24 H30 SING N N 125 AJP C26 H31 SING N N 126 AJP C27 H32 SING N N 127 AJP C28 H33 SING N N 128 AJP C29 H34 SING N N 129 AJP C30 H35 SING N N 130 AJP C32 H36 SING N N 131 AJP C32 H37 SING N N 132 AJP O33 H38 SING N N 133 AJP C35 H39 SING N N 134 AJP C36 H40 SING N N 135 AJP C37 H41 SING N N 136 AJP C38 H42 SING N N 137 AJP C39 H43 SING N N 138 AJP C41 H44 SING N N 139 AJP C41 H45 SING N N 140 AJP O42 H46 SING N N 141 AJP O43 H47 SING N N 142 AJP C45 H48 SING N N 143 AJP C46 H49 SING N N 144 AJP C47 H50 SING N N 145 AJP C48 H51 SING N N 146 AJP C49 H52 SING N N 147 AJP C49 H53 SING N N 148 AJP O51 H54 SING N N 149 AJP O52 H55 SING N N 150 AJP O53 H56 SING N N 151 AJP C55 H57 SING N N 152 AJP C56 H58 SING N N 153 AJP C57 H59 SING N N 154 AJP C58 H60 SING N N 155 AJP C59 H61 SING N N 156 AJP C61 H62 SING N N 157 AJP C61 H63 SING N N 158 AJP O62 H64 SING N N 159 AJP O63 H65 SING N N 160 AJP C65 H66 SING N N 161 AJP C66 H67 SING N N 162 AJP C67 H68 SING N N 163 AJP C68 H69 SING N N 164 AJP C69 H70 SING N N 165 AJP C71 H71 SING N N 166 AJP C71 H72 SING N N 167 AJP O72 H73 SING N N 168 AJP O73 H74 SING N N 169 AJP O74 H75 SING N N 170 AJP O75 H76 SING N N 171 AJP O76 H77 SING N N 172 AJP O77 H78 SING N N 173 AJP O78 H79 SING N N 174 AJP O79 H80 SING N N 175 AJP C80 H81 SING N N 176 AJP C80 H82 SING N N 177 AJP C80 H83 SING N N 178 AJP C81 H84 SING N N 179 AJP C81 H85 SING N N 180 AJP C81 H86 SING N N 181 AJP O82 H87 SING N N 182 AJP C83 H88 SING N N 183 AJP C83 H89 SING N N 184 AJP C83 H90 SING N N 185 AJP C85 H91 SING N N 186 AJP C85 H92 SING N N 187 # # 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 AJP SMILES ACDLabs 12.01 "CC1C2C(OC31CCC(C)CO3)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C" AJP InChI InChI 1.03 "InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1" AJP InChIKey InChI 1.03 UVYVLBIGDKGWPX-KUAJCENISA-N AJP SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC[C@@]2(OC1)O[C@H]3[C@@H](O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C" AJP SMILES CACTVS 3.385 "C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O[CH]9OC[CH](O)[CH](O)[CH]9O)[CH]8O[CH]%10O[CH](CO)[CH](O)[CH](O[CH]%11O[CH](CO)[CH](O)[CH](O)[CH]%11O)[CH]%10O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C" AJP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1" AJP SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1" # # 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 AJP "SYSTEMATIC NAME" ACDLabs 12.01 "(25R)-2beta,15alpha-dihydroxy-5beta,8alpha,10alpha,14beta,17beta-spirostan-3alpha-yl beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside" AJP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-[(1~{R},2~{S},3~{S},4~{R},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},15~{R},16~{R},18~{S})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxan-3-yl]oxy-5-oxidanyl-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AJP "Create component" 2017-07-18 RCSB AJP "Initial release" 2017-08-02 RCSB AJP "Other modification" 2021-08-12 RCSB ##