data_4J0 # _chem_comp.id 4J0 _chem_comp.name ;(2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H68 N12 O24" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-20 _chem_comp.pdbx_modified_date 2015-09-04 _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 1149.077 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4J0 _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 4YW7 _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 4J0 O63 O1 O 0 1 N N N -8.341 -29.007 1.495 17.756 1.730 2.430 O63 4J0 1 4J0 C62 C1 C 0 1 N N R -8.597 -27.778 0.823 17.900 2.699 1.390 C62 4J0 2 4J0 C59 C2 C 0 1 N N S -9.961 -27.258 1.211 18.759 3.864 1.892 C59 4J0 3 4J0 O58 O2 O 0 1 N N N -9.980 -26.947 2.611 20.072 3.392 2.200 O58 4J0 4 4J0 C55 C3 C 0 1 N N R -10.257 -26.014 0.409 18.842 4.931 0.796 C55 4J0 5 4J0 O57 O3 O 0 1 N N N -9.324 -24.982 0.758 19.496 4.387 -0.352 O57 4J0 6 4J0 C56 C4 C 0 1 N N R -10.148 -26.364 -1.072 17.426 5.374 0.417 C56 4J0 7 4J0 C60 C5 C 0 1 N N N -10.421 -25.140 -1.943 17.498 6.397 -0.719 C60 4J0 8 4J0 O61 O4 O 0 1 N N N -10.423 -25.550 -3.309 16.188 6.896 -0.993 O61 4J0 9 4J0 O54 O5 O 0 1 N N N -8.828 -26.839 -1.381 16.672 4.238 -0.011 O54 4J0 10 4J0 C52 C6 C 0 1 N N R -8.577 -28.046 -0.660 16.521 3.227 0.988 C52 4J0 11 4J0 O53 O6 O 0 1 N N N -7.298 -28.551 -1.004 15.733 2.155 0.466 O53 4J0 12 4J0 C51 C7 C 0 1 N N N -7.433 -29.500 -2.070 14.385 2.519 0.163 C51 4J0 13 4J0 C64 C8 C 0 1 N N N -6.040 -29.947 -2.496 13.639 1.301 -0.385 C64 4J0 14 4J0 C65 C9 C 0 1 N N N -5.320 -30.563 -1.292 12.196 1.690 -0.710 C65 4J0 15 4J0 C40 C10 C 0 1 Y N N -3.849 -30.758 -1.639 11.461 0.490 -1.250 C40 4J0 16 4J0 C39 C11 C 0 1 Y N N -3.014 -31.576 -1.030 10.306 -0.033 -0.777 C39 4J0 17 4J0 N43 N1 N 0 1 Y N N -3.191 -30.136 -2.605 11.819 -0.264 -2.295 N43 4J0 18 4J0 N44 N2 N 0 1 Y N N -2.030 -30.549 -2.587 10.947 -1.196 -2.455 N44 4J0 19 4J0 N33 N3 N 0 1 Y N N -1.862 -31.391 -1.666 10.022 -1.095 -1.566 N33 4J0 20 4J0 C35 C12 C 0 1 N N S -0.599 -32.091 -1.379 8.861 -1.979 -1.431 C35 4J0 21 4J0 C24 C13 C 0 1 N N S -0.631 -33.460 -2.043 7.662 -1.362 -2.157 C24 4J0 22 4J0 O27 O7 O 0 1 N N N 0.595 -34.145 -1.796 6.516 -2.196 -1.975 O27 4J0 23 4J0 C26 C14 C 0 1 N N N -0.809 -33.310 -3.554 7.976 -1.243 -3.649 C26 4J0 24 4J0 O50 O8 O 0 1 N N N 0.242 -32.502 -4.089 6.905 -0.563 -4.308 O50 4J0 25 4J0 C25 C15 C 0 1 N N S -0.398 -32.277 0.115 8.517 -2.150 0.052 C25 4J0 26 4J0 O21 O9 O 0 1 N N N -0.311 -31.003 0.763 9.603 -2.793 0.723 O21 4J0 27 4J0 C15 C16 C 0 1 N N R 0.883 -33.042 0.336 7.257 -3.011 0.176 C15 4J0 28 4J0 O49 O10 O 0 1 N N N 1.063 -33.261 1.745 6.885 -3.118 1.552 O49 4J0 29 4J0 C28 C17 C 0 1 N N S 0.762 -34.374 -0.392 6.120 -2.355 -0.612 C28 4J0 30 4J0 C30 C18 C 0 1 Y N N 1.996 -35.199 -0.205 4.892 -3.226 -0.543 C30 4J0 31 4J0 C17 C19 C 0 1 Y N N 3.219 -34.724 -0.201 3.660 -2.857 -0.123 C17 4J0 32 4J0 N32 N4 N 0 1 Y N N 2.048 -36.514 -0.027 4.805 -4.515 -0.891 N32 4J0 33 4J0 N9 N5 N 0 1 Y N N 3.251 -36.819 0.086 3.599 -4.918 -0.695 N9 4J0 34 4J0 N20 N6 N 0 1 Y N N 3.978 -35.789 -0.015 2.879 -3.956 -0.234 N20 4J0 35 4J0 C4 C20 C 0 1 N N S 5.422 -35.625 0.057 1.456 -4.037 0.107 C4 4J0 36 4J0 C7 C21 C 0 1 N N S 6.138 -36.364 -1.059 0.617 -3.556 -1.080 C7 4J0 37 4J0 O31 O11 O 0 1 N N N 7.559 -36.094 -0.953 -0.767 -3.581 -0.724 O31 4J0 38 4J0 C47 C22 C 0 1 N N N 5.595 -35.922 -2.418 0.853 -4.478 -2.278 C47 4J0 39 4J0 O48 O12 O 0 1 N N N 5.786 -34.512 -2.585 0.160 -3.965 -3.417 O48 4J0 40 4J0 C6 C23 C 0 1 N N S 5.907 -36.147 1.380 1.169 -3.145 1.319 C6 4J0 41 4J0 O45 O13 O 0 1 N N N 5.252 -35.448 2.449 1.893 -3.631 2.452 O45 4J0 42 4J0 C12 C24 C 0 1 N N R 7.374 -35.902 1.466 -0.332 -3.177 1.619 C12 4J0 43 4J0 O46 O14 O 0 1 N N N 7.855 -36.431 2.709 -0.622 -2.292 2.703 O46 4J0 44 4J0 C22 C25 C 0 1 N N R 8.055 -36.600 0.306 -1.102 -2.730 0.373 C22 4J0 45 4J0 N13 N7 N 0 1 Y N N 9.501 -36.414 0.443 -2.542 -2.812 0.633 N13 4J0 46 4J0 C29 C26 C 0 1 Y N N 10.141 -35.305 0.806 -3.432 -1.803 0.491 C29 4J0 47 4J0 N18 N8 N 0 1 Y N N 10.328 -37.324 0.225 -3.178 -3.858 1.030 N18 4J0 48 4J0 N16 N9 N 0 1 Y N N 11.454 -36.943 0.407 -4.430 -3.593 1.162 N16 4J0 49 4J0 C8 C27 C 0 1 Y N N 11.405 -35.667 0.771 -4.638 -2.313 0.835 C8 4J0 50 4J0 C2 C28 C 0 1 N N S 12.627 -34.842 1.104 -5.956 -1.582 0.846 C2 4J0 51 4J0 C34 C29 C 0 1 N N R 13.435 -35.716 2.052 -6.968 -2.341 -0.016 C34 4J0 52 4J0 O5 O15 O 0 1 N N N 12.713 -35.915 3.288 -6.511 -2.376 -1.369 O5 4J0 53 4J0 C36 C30 C 0 1 N N S 14.763 -35.088 2.339 -8.321 -1.625 0.050 C36 4J0 54 4J0 O3 O16 O 0 1 N N N 15.506 -35.967 3.188 -9.290 -2.367 -0.693 O3 4J0 55 4J0 O1 O17 O 0 1 N N N 13.364 -34.552 -0.099 -6.443 -1.498 2.187 O1 4J0 56 4J0 C19 C31 C 0 1 N N S 14.653 -33.956 0.155 -7.681 -0.798 2.316 C19 4J0 57 4J0 C23 C32 C 0 1 N N N 15.303 -33.708 -1.209 -8.088 -0.747 3.790 C23 4J0 58 4J0 O11 O18 O 0 1 N N N 16.514 -32.967 -1.052 -7.137 0.031 4.520 O11 4J0 59 4J0 C14 C33 C 0 1 N N S 15.463 -34.938 1.006 -8.763 -1.525 1.513 C14 4J0 60 4J0 N10 N10 N 0 1 Y N N 16.886 -34.594 1.215 -10.020 -0.777 1.594 N10 4J0 61 4J0 C42 C34 C 0 1 Y N N 17.732 -35.525 0.795 -10.380 0.257 0.800 C42 4J0 62 4J0 N37 N11 N 0 1 Y N N 17.537 -33.640 1.725 -10.974 -0.994 2.431 N37 4J0 63 4J0 N38 N12 N 0 1 Y N N 18.809 -33.887 1.651 -11.934 -0.161 2.235 N38 4J0 64 4J0 C41 C35 C 0 1 Y N N 18.935 -35.073 1.068 -11.606 0.646 1.220 C41 4J0 65 4J0 C80 C36 C 0 1 N N N 20.223 -35.829 0.740 -12.440 1.766 0.652 C80 4J0 66 4J0 C79 C37 C 0 1 N N N 20.680 -36.689 1.932 -13.816 1.226 0.255 C79 4J0 67 4J0 C69 C38 C 0 1 N N N 19.585 -37.600 2.450 -14.663 2.363 -0.321 C69 4J0 68 4J0 O67 O19 O 0 1 N N N 19.129 -38.347 1.314 -15.948 1.859 -0.691 O67 4J0 69 4J0 C75 C39 C 0 1 N N R 17.938 -39.113 1.646 -16.822 2.845 -1.244 C75 4J0 70 4J0 O68 O20 O 0 1 N N N 18.258 -40.200 2.535 -17.129 3.822 -0.246 O68 4J0 71 4J0 C66 C40 C 0 1 N N R 17.072 -40.938 2.912 -17.981 4.874 -0.703 C66 4J0 72 4J0 C78 C41 C 0 1 N N N 17.458 -42.065 3.871 -18.218 5.869 0.435 C78 4J0 73 4J0 O74 O21 O 0 1 N N N 17.964 -41.514 5.089 -16.984 6.503 0.777 O74 4J0 74 4J0 C70 C42 C 0 1 N N R 16.401 -41.543 1.686 -19.321 4.285 -1.154 C70 4J0 75 4J0 O73 O22 O 0 1 N N N 17.274 -42.492 1.067 -19.966 3.661 -0.042 O73 4J0 76 4J0 C71 C43 C 0 1 N N S 16.065 -40.430 0.710 -19.070 3.246 -2.251 C71 4J0 77 4J0 O77 O23 O 0 1 N N N 15.507 -40.990 -0.489 -20.308 2.640 -2.628 O77 4J0 78 4J0 C72 C44 C 0 1 N N R 17.321 -39.655 0.365 -18.114 2.175 -1.716 C72 4J0 79 4J0 O76 O24 O 0 1 N N N 16.971 -38.552 -0.484 -17.816 1.240 -2.754 O76 4J0 80 4J0 H63 H1 H 0 1 N N N -8.349 -28.863 2.434 17.222 0.962 2.182 H63 4J0 81 4J0 H62 H2 H 0 1 N N N -7.832 -27.029 1.073 18.380 2.238 0.527 H62 4J0 82 4J0 H59 H3 H 0 1 N N N -10.717 -28.023 0.982 18.306 4.292 2.786 H59 4J0 83 4J0 H58 H4 H 0 1 N N N -9.793 -27.732 3.113 20.094 2.708 2.883 H58 4J0 84 4J0 H55 H5 H 0 1 N N N -11.284 -25.684 0.622 19.406 5.788 1.165 H55 4J0 85 4J0 H57 H6 H 0 1 N N N -9.407 -24.779 1.682 20.397 4.082 -0.183 H57 4J0 86 4J0 H56 H7 H 0 1 N N N -10.892 -27.139 -1.308 16.942 5.826 1.283 H56 4J0 87 4J0 H60 H8 H 0 1 N N N -9.635 -24.387 -1.782 18.147 7.221 -0.424 H60 4J0 88 4J0 H7P H9 H 0 1 N N N -11.399 -24.710 -1.683 17.900 5.919 -1.612 H7P 4J0 89 4J0 H61 H10 H 0 1 N N N -10.592 -24.799 -3.865 16.157 7.550 -1.705 H61 4J0 90 4J0 H52 H11 H 0 1 N N N -9.352 -28.790 -0.896 16.025 3.651 1.862 H52 4J0 91 4J0 H51 H12 H 0 1 N N N -7.949 -29.032 -2.921 13.891 2.870 1.069 H51 4J0 92 4J0 H7O H13 H 0 1 N N N -8.012 -30.369 -1.723 14.382 3.313 -0.583 H7O 4J0 93 4J0 H7Q H14 H 0 1 N N N -6.123 -30.695 -3.298 14.133 0.950 -1.291 H7Q 4J0 94 4J0 H64 H15 H 0 1 N N N -5.471 -29.080 -2.861 13.642 0.506 0.361 H64 4J0 95 4J0 H7R H16 H 0 1 N N N -5.408 -29.891 -0.426 11.701 2.041 0.196 H7R 4J0 96 4J0 H65 H17 H 0 1 N N N -5.774 -31.535 -1.049 12.192 2.484 -1.456 H65 4J0 97 4J0 H39 H18 H 0 1 N N N -3.219 -32.242 -0.205 9.727 0.325 0.062 H39 4J0 98 4J0 H35 H19 H 0 1 N N N 0.245 -31.515 -1.786 9.091 -2.951 -1.867 H35 4J0 99 4J0 H24 H20 H 0 1 N N N -1.478 -34.034 -1.639 7.460 -0.372 -1.747 H24 4J0 100 4J0 H7M H21 H 0 1 N N N -1.778 -32.833 -3.762 8.900 -0.680 -3.783 H7M 4J0 101 4J0 H26 H22 H 0 1 N N N -0.781 -34.304 -4.025 8.091 -2.239 -4.077 H26 4J0 102 4J0 H50 H23 H 0 1 N N N 0.126 -32.412 -5.028 7.036 -0.451 -5.260 H50 4J0 103 4J0 H25 H24 H 0 1 N N N -1.240 -32.856 0.522 8.337 -1.173 0.500 H25 4J0 104 4J0 H21 H25 H 0 1 N N N -0.185 -31.130 1.696 9.453 -2.933 1.668 H21 4J0 105 4J0 H15 H26 H 0 1 N N N 1.729 -32.474 -0.079 7.453 -4.005 -0.226 H15 4J0 106 4J0 H49 H27 H 0 1 N N N 1.137 -32.424 2.189 6.093 -3.651 1.705 H49 4J0 107 4J0 H28 H28 H 0 1 N N N -0.104 -34.921 0.008 5.897 -1.378 -0.182 H28 4J0 108 4J0 H17 H29 H 0 1 N N N 3.533 -33.698 -0.322 3.360 -1.881 0.230 H17 4J0 109 4J0 H4 H30 H 0 1 N N N 5.672 -34.556 -0.014 1.196 -5.069 0.344 H4 4J0 110 4J0 H7 H31 H 0 1 N N N 5.956 -37.443 -0.942 0.907 -2.539 -1.342 H7 4J0 111 4J0 H7N H32 H 0 1 N N N 4.521 -36.154 -2.474 1.920 -4.529 -2.493 H7N 4J0 112 4J0 H47 H33 H 0 1 N N N 6.128 -36.459 -3.216 0.481 -5.477 -2.046 H47 4J0 113 4J0 H48 H34 H 0 1 N N N 5.447 -34.244 -3.431 0.266 -4.500 -4.216 H48 4J0 114 4J0 H6 H35 H 0 1 N N N 5.706 -37.227 1.446 1.476 -2.122 1.101 H6 4J0 115 4J0 H45 H36 H 0 1 N N N 5.562 -35.782 3.283 1.758 -3.113 3.257 H45 4J0 116 4J0 H12 H37 H 0 1 N N N 7.572 -34.822 1.407 -0.629 -4.191 1.887 H12 4J0 117 4J0 H46 H38 H 0 1 N N N 7.423 -35.988 3.430 -1.557 -2.262 2.947 H46 4J0 118 4J0 H22 H39 H 0 1 N N N 7.829 -37.674 0.374 -0.835 -1.701 0.131 H22 4J0 119 4J0 H29 H40 H 0 1 N N N 9.724 -34.343 1.066 -3.223 -0.794 0.169 H29 4J0 120 4J0 H2 H41 H 0 1 N N N 12.327 -33.915 1.615 -5.818 -0.578 0.446 H2 4J0 121 4J0 H34 H42 H 0 1 N N N 13.603 -36.689 1.567 -7.076 -3.359 0.360 H34 4J0 122 4J0 H53 H43 H 0 1 N N N 13.227 -36.461 3.871 -5.656 -2.812 -1.485 H53 4J0 123 4J0 H36 H44 H 0 1 N N N 14.626 -34.102 2.807 -8.225 -0.625 -0.373 H36 4J0 124 4J0 H3 H45 H 0 1 N N N 15.059 -36.055 4.022 -9.071 -2.475 -1.628 H3 4J0 125 4J0 H19 H46 H 0 1 N N N 14.545 -33.002 0.692 -7.566 0.217 1.935 H19 4J0 126 4J0 H7L H47 H 0 1 N N N 14.609 -33.138 -1.844 -9.075 -0.292 3.879 H7L 4J0 127 4J0 H23 H48 H 0 1 N N N 15.527 -34.674 -1.685 -8.117 -1.759 4.194 H23 4J0 128 4J0 H11 H49 H 0 1 N N N 16.908 -32.819 -1.904 -7.332 0.106 5.464 H11 4J0 129 4J0 H14 H50 H 0 1 N N N 15.423 -35.915 0.502 -8.908 -2.526 1.920 H14 4J0 130 4J0 H42 H51 H 0 1 N N N 17.483 -36.464 0.324 -9.804 0.686 -0.007 H42 4J0 131 4J0 H81 H52 H 0 1 N N N 20.045 -36.482 -0.127 -12.559 2.547 1.403 H81 4J0 132 4J0 H80 H53 H 0 1 N N N 21.013 -35.104 0.497 -11.945 2.179 -0.226 H80 4J0 133 4J0 H8A H54 H 0 1 N N N 21.531 -37.308 1.613 -13.697 0.445 -0.496 H8A 4J0 134 4J0 H8B H55 H 0 1 N N N 20.997 -36.021 2.747 -14.311 0.813 1.134 H8B 4J0 135 4J0 H69 H56 H 0 1 N N N 18.762 -37.007 2.874 -14.782 3.144 0.430 H69 4J0 136 4J0 H7S H57 H 0 1 N N N 19.983 -38.278 3.220 -14.167 2.776 -1.199 H7S 4J0 137 4J0 H75 H58 H 0 1 N N N 17.205 -38.450 2.129 -16.334 3.331 -2.089 H75 4J0 138 4J0 H66 H59 H 0 1 N N N 16.358 -40.270 3.417 -17.509 5.386 -1.542 H66 4J0 139 4J0 H78 H60 H 0 1 N N N 16.571 -42.679 4.089 -18.937 6.623 0.114 H78 4J0 140 4J0 H79 H61 H 0 1 N N N 18.232 -42.692 3.405 -18.608 5.340 1.304 H79 4J0 141 4J0 H74 H62 H 0 1 N N N 18.202 -42.218 5.681 -17.059 7.149 1.493 H74 4J0 142 4J0 H70 H63 H 0 1 N N N 15.469 -42.036 1.999 -19.955 5.081 -1.544 H70 4J0 143 4J0 H73 H64 H 0 1 N N N 17.479 -43.184 1.684 -20.822 3.266 -0.255 H73 4J0 144 4J0 H71 H65 H 0 1 N N N 15.342 -39.748 1.181 -18.623 3.733 -3.118 H71 4J0 145 4J0 H77 H66 H 0 1 N N N 14.719 -41.476 -0.275 -20.223 1.971 -3.320 H77 4J0 146 4J0 H72 H67 H 0 1 N N N 18.039 -40.320 -0.136 -18.582 1.656 -0.879 H72 4J0 147 4J0 H76 H68 H 0 1 N N N 17.754 -38.061 -0.705 -17.215 0.532 -2.485 H76 4J0 148 # 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 4J0 O50 C26 SING N N 1 4J0 C26 C24 SING N N 2 4J0 O61 C60 SING N N 3 4J0 N43 N44 DOUB Y N 4 4J0 N43 C40 SING Y N 5 4J0 N44 N33 SING Y N 6 4J0 O48 C47 SING N N 7 4J0 C64 C51 SING N N 8 4J0 C64 C65 SING N N 9 4J0 C47 C7 SING N N 10 4J0 C51 O53 SING N N 11 4J0 C24 O27 SING N N 12 4J0 C24 C35 SING N N 13 4J0 C60 C56 SING N N 14 4J0 O27 C28 SING N N 15 4J0 N33 C35 SING N N 16 4J0 N33 C39 SING Y N 17 4J0 C40 C65 SING N N 18 4J0 C40 C39 DOUB Y N 19 4J0 O54 C56 SING N N 20 4J0 O54 C52 SING N N 21 4J0 C35 C25 SING N N 22 4J0 C23 O11 SING N N 23 4J0 C23 C19 SING N N 24 4J0 C56 C55 SING N N 25 4J0 C7 O31 SING N N 26 4J0 C7 C4 SING N N 27 4J0 O53 C52 SING N N 28 4J0 O31 C22 SING N N 29 4J0 C52 C62 SING N N 30 4J0 O77 C71 SING N N 31 4J0 O76 C72 SING N N 32 4J0 C28 C30 SING N N 33 4J0 C28 C15 SING N N 34 4J0 C30 C17 DOUB Y N 35 4J0 C30 N32 SING Y N 36 4J0 C17 N20 SING Y N 37 4J0 O1 C19 SING N N 38 4J0 O1 C2 SING N N 39 4J0 N32 N9 DOUB Y N 40 4J0 N20 C4 SING N N 41 4J0 N20 N9 SING Y N 42 4J0 C4 C6 SING N N 43 4J0 C25 C15 SING N N 44 4J0 C25 O21 SING N N 45 4J0 C19 C14 SING N N 46 4J0 N18 N16 DOUB Y N 47 4J0 N18 N13 SING Y N 48 4J0 C22 N13 SING N N 49 4J0 C22 C12 SING N N 50 4J0 C15 O49 SING N N 51 4J0 C72 C71 SING N N 52 4J0 C72 C75 SING N N 53 4J0 N16 C8 SING Y N 54 4J0 C55 O57 SING N N 55 4J0 C55 C59 SING N N 56 4J0 N13 C29 SING Y N 57 4J0 C71 C70 SING N N 58 4J0 C80 C41 SING N N 59 4J0 C80 C79 SING N N 60 4J0 C8 C29 DOUB Y N 61 4J0 C8 C2 SING N N 62 4J0 C42 C41 DOUB Y N 63 4J0 C42 N10 SING Y N 64 4J0 C62 C59 SING N N 65 4J0 C62 O63 SING N N 66 4J0 C14 N10 SING N N 67 4J0 C14 C36 SING N N 68 4J0 O73 C70 SING N N 69 4J0 C41 N38 SING Y N 70 4J0 C2 C34 SING N N 71 4J0 C59 O58 SING N N 72 4J0 N10 N37 SING Y N 73 4J0 O67 C75 SING N N 74 4J0 O67 C69 SING N N 75 4J0 C6 C12 SING N N 76 4J0 C6 O45 SING N N 77 4J0 C12 O46 SING N N 78 4J0 C75 O68 SING N N 79 4J0 N38 N37 DOUB Y N 80 4J0 C70 C66 SING N N 81 4J0 C79 C69 SING N N 82 4J0 C34 C36 SING N N 83 4J0 C34 O5 SING N N 84 4J0 C36 O3 SING N N 85 4J0 O68 C66 SING N N 86 4J0 C66 C78 SING N N 87 4J0 C78 O74 SING N N 88 4J0 O63 H63 SING N N 89 4J0 C62 H62 SING N N 90 4J0 C59 H59 SING N N 91 4J0 O58 H58 SING N N 92 4J0 C55 H55 SING N N 93 4J0 O57 H57 SING N N 94 4J0 C56 H56 SING N N 95 4J0 C60 H60 SING N N 96 4J0 C60 H7P SING N N 97 4J0 O61 H61 SING N N 98 4J0 C52 H52 SING N N 99 4J0 C51 H51 SING N N 100 4J0 C51 H7O SING N N 101 4J0 C64 H7Q SING N N 102 4J0 C64 H64 SING N N 103 4J0 C65 H7R SING N N 104 4J0 C65 H65 SING N N 105 4J0 C39 H39 SING N N 106 4J0 C35 H35 SING N N 107 4J0 C24 H24 SING N N 108 4J0 C26 H7M SING N N 109 4J0 C26 H26 SING N N 110 4J0 O50 H50 SING N N 111 4J0 C25 H25 SING N N 112 4J0 O21 H21 SING N N 113 4J0 C15 H15 SING N N 114 4J0 O49 H49 SING N N 115 4J0 C28 H28 SING N N 116 4J0 C17 H17 SING N N 117 4J0 C4 H4 SING N N 118 4J0 C7 H7 SING N N 119 4J0 C47 H7N SING N N 120 4J0 C47 H47 SING N N 121 4J0 O48 H48 SING N N 122 4J0 C6 H6 SING N N 123 4J0 O45 H45 SING N N 124 4J0 C12 H12 SING N N 125 4J0 O46 H46 SING N N 126 4J0 C22 H22 SING N N 127 4J0 C29 H29 SING N N 128 4J0 C2 H2 SING N N 129 4J0 C34 H34 SING N N 130 4J0 O5 H53 SING N N 131 4J0 C36 H36 SING N N 132 4J0 O3 H3 SING N N 133 4J0 C19 H19 SING N N 134 4J0 C23 H7L SING N N 135 4J0 C23 H23 SING N N 136 4J0 O11 H11 SING N N 137 4J0 C14 H14 SING N N 138 4J0 C42 H42 SING N N 139 4J0 C80 H81 SING N N 140 4J0 C80 H80 SING N N 141 4J0 C79 H8A SING N N 142 4J0 C79 H8B SING N N 143 4J0 C69 H69 SING N N 144 4J0 C69 H7S SING N N 145 4J0 C75 H75 SING N N 146 4J0 C66 H66 SING N N 147 4J0 C78 H78 SING N N 148 4J0 C78 H79 SING N N 149 4J0 O74 H74 SING N N 150 4J0 C70 H70 SING N N 151 4J0 O73 H73 SING N N 152 4J0 C71 H71 SING N N 153 4J0 O77 H77 SING N N 154 4J0 C72 H72 SING N N 155 4J0 O76 H76 SING N N 156 # 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 4J0 SMILES ACDLabs 12.01 "OC1C(O)C(O)C(CO)OC1OCCCc2cn(nn2)C3C(C(O)C(OC3CO)c4cn(nn4)C5C(C(O)C(OC5CO)n6cc(nn6)C7C(C(O)C(C(O7)CO)n8nnc(c8)CCCOC9OC(CO)C(O)C(O)C9O)O)O)O" 4J0 InChI InChI 1.03 ;InChI=1S/C44H68N12O24/c57-11-20-25(53-7-16(45-49-53)3-1-5-74-43-38(72)33(67)28(62)23(14-60)79-43)30(64)35(69)40(76-20)18-9-55(51-47-18)27-22(13-59)78-42(37(71)32(27)66)56-10-19(48-52-56)41-36(70)31(65)26(21(12-58)77-41)54-8-17(46-50-54)4-2-6-75-44-39(73)34(68)29(63)24(15-61)80-44/h7-10,20-44,57-73H,1-6,11-15H2/t20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-/m1/s1 ; 4J0 InChIKey InChI 1.03 LHMBJXKVNLAJJD-QFAUSYGLSA-N 4J0 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](OCCCc2cn(nn2)[C@@H]3[C@@H](CO)O[C@H]([C@H](O)[C@H]3O)c4cn(nn4)[C@@H]5O[C@H](CO)[C@H]([C@H](O)[C@H]5O)n6cc(nn6)[C@@H]7O[C@H](CO)[C@H]([C@H](O)[C@H]7O)n8cc(CCCO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@@H](O)[C@H]1O" 4J0 SMILES CACTVS 3.385 "OC[CH]1O[CH](OCCCc2cn(nn2)[CH]3[CH](CO)O[CH]([CH](O)[CH]3O)c4cn(nn4)[CH]5O[CH](CO)[CH]([CH](O)[CH]5O)n6cc(nn6)[CH]7O[CH](CO)[CH]([CH](O)[CH]7O)n8cc(CCCO[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)nn8)[CH](O)[CH](O)[CH]1O" 4J0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)c3cn(nn3)[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)n5cc(nn5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)n7cc(nn7)CCCO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)CO)CO)CCCO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O" 4J0 SMILES "OpenEye OEToolkits" 1.9.2 "c1c(nnn1C2C(OC(C(C2O)O)c3cn(nn3)C4C(OC(C(C4O)O)n5cc(nn5)C6C(C(C(C(O6)CO)n7cc(nn7)CCCOC8C(C(C(C(O8)CO)O)O)O)O)O)CO)CO)CCCOC9C(C(C(C(O9)CO)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 4J0 "SYSTEMATIC NAME" ACDLabs 12.01 ;(2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] (non-preferred name) ; 4J0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[1-[(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[1-[(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-[4-[3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxypropyl]-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-1-yl]-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]propoxy]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 4J0 "Create component" 2015-03-20 EBI 4J0 "Initial release" 2015-09-09 RCSB #