data_B4T # _chem_comp.id B4T _chem_comp.name "mono-PEGylated sulfonatocalix[4]arene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C63 H94 O33 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-14 _chem_comp.pdbx_modified_date 2018-10-05 _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 1507.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4T _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6EGY _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 B4T O1 O1 O 0 1 N N N 22.544 -26.970 5.858 17.900 -1.102 3.563 O1 B4T 1 B4T S S S 0 1 N N N 23.999 -27.058 5.580 17.507 0.161 3.043 S B4T 2 B4T O2 O2 O 0 1 N N N 24.293 -28.321 4.863 17.766 1.390 3.708 O2 B4T 3 B4T O3 O3 O 0 1 N N N 24.745 -27.076 6.862 18.143 0.275 1.665 O3 B4T 4 B4T C23 C23 C 0 1 Y N N 24.447 -25.815 4.672 15.762 0.080 2.808 C23 B4T 5 B4T C24 C24 C 0 1 Y N N 24.225 -25.839 3.291 15.015 1.243 2.779 C24 B4T 6 B4T C1 C1 C 0 1 Y N N 24.613 -24.758 2.494 13.648 1.186 2.585 C1 B4T 7 B4T C C C 0 1 Y N N 25.231 -23.650 3.083 13.027 -0.043 2.412 C B4T 8 B4T O O O 0 1 N N N 25.616 -22.596 2.311 11.686 -0.105 2.203 O B4T 9 B4T C2 C2 C 0 1 N N N 24.358 -24.818 0.998 12.834 2.452 2.586 C2 B4T 10 B4T C3 C3 C 0 1 Y N N 23.155 -23.974 0.609 12.790 3.063 1.215 C3 B4T 11 B4T C27 C27 C 0 1 Y N N 23.302 -22.659 0.153 12.740 2.261 0.083 C27 B4T 12 B4T O12 O12 O 0 1 N N N 24.547 -22.112 0.056 12.732 0.908 0.209 O12 B4T 13 B4T C4 C4 C 0 1 Y N N 21.875 -24.535 0.703 12.794 4.441 1.080 C4 B4T 14 B4T C22 C22 C 0 1 Y N N 25.061 -24.699 5.251 15.143 -1.145 2.646 C22 B4T 15 B4T C21 C21 C 0 1 Y N N 25.458 -23.620 4.463 13.777 -1.208 2.451 C21 B4T 16 B4T C20 C20 C 0 1 N N N 26.113 -22.425 5.136 13.103 -2.546 2.281 C20 B4T 17 B4T C19 C19 C 0 1 Y N N 25.085 -21.301 5.162 13.005 -2.868 0.809 C19 B4T 18 B4T C25 C25 C 0 1 Y N N 25.128 -20.214 4.277 11.858 -2.546 0.101 C25 B4T 19 B4T O4 O4 O 0 1 N N N 26.139 -20.099 3.353 10.815 -1.945 0.732 O4 B4T 20 B4T C28 C28 C 0 1 N N N 27.444 -19.655 3.768 9.894 -2.796 1.417 C28 B4T 21 B4T C29 C29 C 0 1 N N N 27.563 -18.144 3.951 8.878 -1.941 2.178 C29 B4T 22 B4T O30 O30 O 0 1 N N N 27.748 -17.531 2.674 8.058 -1.234 1.245 O30 B4T 23 B4T C30 C30 C 0 1 N N N 27.524 -16.118 2.625 7.145 -0.317 1.853 C30 B4T 24 B4T C33 C33 C 0 1 N N N 26.350 -15.824 1.693 6.229 0.276 0.781 C33 B4T 25 B4T O34 O34 O 0 1 N N N 26.633 -14.682 0.890 5.398 -0.754 0.242 O34 B4T 26 B4T C18 C18 C 0 1 Y N N 24.042 -21.395 6.095 14.064 -3.484 0.169 C18 B4T 27 B4T C17 C17 C 0 1 Y N N 23.046 -20.415 6.158 13.985 -3.766 -1.181 C17 B4T 28 B4T S1 S1 S 0 1 N N N 21.881 -20.534 7.252 15.338 -4.545 -1.997 S1 B4T 29 B4T O5 O5 O 0 1 N N N 21.383 -21.919 7.366 15.223 -4.211 -3.374 O5 B4T 30 B4T O7 O7 O 0 1 N N N 20.741 -19.640 6.959 16.494 -4.257 -1.222 O7 B4T 31 B4T O6 O6 O 0 1 N N N 22.462 -20.164 8.555 15.119 -6.048 -1.900 O6 B4T 32 B4T C16 C16 C 0 1 Y N N 23.103 -19.332 5.276 12.845 -3.439 -1.893 C16 B4T 33 B4T C15 C15 C 0 1 Y N N 24.137 -19.229 4.341 11.775 -2.837 -1.254 C15 B4T 34 B4T C14 C14 C 0 1 N N N 24.122 -18.042 3.396 10.527 -2.525 -2.026 C14 B4T 35 B4T C13 C13 C 0 1 Y N N 23.042 -18.254 2.348 10.419 -1.046 -2.274 C13 B4T 36 B4T C26 C26 C 0 1 Y N N 23.182 -19.222 1.350 11.536 -0.232 -2.192 C26 B4T 37 B4T O8 O8 O 0 1 N N N 24.310 -19.986 1.313 12.741 -0.766 -1.861 O8 B4T 38 B4T C12 C12 C 0 1 Y N N 21.894 -17.463 2.386 9.188 -0.498 -2.597 C12 B4T 39 B4T C11 C11 C 0 1 Y N N 20.878 -17.630 1.441 9.078 0.860 -2.836 C11 B4T 40 B4T S2 S2 S 0 1 N N N 19.562 -16.709 1.494 7.511 1.557 -3.239 S2 B4T 41 B4T O9 O9 O 0 1 N N N 19.661 -15.647 0.465 7.773 2.691 -4.055 O9 B4T 42 B4T O11 O11 O 0 1 N N N 18.357 -17.519 1.216 6.685 0.477 -3.651 O11 B4T 43 B4T O10 O10 O 0 1 N N N 19.411 -16.080 2.828 6.909 2.089 -1.946 O10 B4T 44 B4T C10 C10 C 0 1 Y N N 21.026 -18.605 0.445 10.194 1.671 -2.760 C10 B4T 45 B4T C9 C9 C 0 1 Y N N 22.174 -19.411 0.397 11.427 1.127 -2.448 C9 B4T 46 B4T C8 C8 C 0 1 N N N 22.309 -20.461 -0.701 12.658 1.989 -2.419 C8 B4T 47 B4T C7 C7 C 0 1 Y N N 22.179 -21.896 -0.196 12.700 2.840 -1.176 C7 B4T 48 B4T C6 C6 C 0 1 Y N N 20.905 -22.472 -0.098 12.710 4.219 -1.300 C6 B4T 49 B4T C5 C5 C 0 1 Y N N 20.738 -23.792 0.353 12.757 5.017 -0.177 C5 B4T 50 B4T S3 S3 S 0 1 N N N 19.276 -24.460 0.469 12.766 6.771 -0.342 S3 B4T 51 B4T O15 O15 O 0 1 N N N 18.295 -23.742 -0.372 13.358 7.283 0.844 O15 B4T 52 B4T O14 O14 O 0 1 N N N 19.355 -25.854 -0.022 13.267 7.049 -1.643 O14 B4T 53 B4T O13 O13 O 0 1 N N N 18.792 -24.480 1.868 11.316 7.233 -0.333 O13 B4T 54 B4T H1 H1 H 0 1 N N N 23.751 -26.697 2.838 15.501 2.199 2.909 H1 B4T 55 B4T H2 H2 H 0 1 N N N 26.016 -21.931 2.859 11.169 -0.252 3.007 H2 B4T 56 B4T H3 H3 H 0 1 N N N 24.172 -25.863 0.708 11.818 2.224 2.910 H3 B4T 57 B4T H4 H4 H 0 1 N N N 25.246 -24.443 0.468 13.280 3.164 3.280 H4 B4T 58 B4T H5 H5 H 0 1 N N N 25.196 -22.751 0.326 11.848 0.516 0.188 H5 B4T 59 B4T H6 H6 H 0 1 N N N 21.762 -25.552 1.049 12.827 5.068 1.959 H6 B4T 60 B4T H7 H7 H 0 1 N N N 25.229 -24.673 6.318 15.728 -2.053 2.668 H7 B4T 61 B4T H8 H8 H 0 1 N N N 26.411 -22.687 6.162 13.689 -3.316 2.783 H8 B4T 62 B4T H9 H9 H 0 1 N N N 27.000 -22.111 4.566 12.103 -2.509 2.713 H9 B4T 63 B4T H10 H10 H 0 1 N N N 27.684 -20.138 4.727 9.372 -3.424 0.694 H10 B4T 64 B4T H11 H11 H 0 1 N N N 28.173 -19.969 3.006 10.437 -3.427 2.121 H11 B4T 65 B4T H12 H12 H 0 1 N N N 28.425 -17.918 4.596 8.252 -2.585 2.796 H12 B4T 66 B4T H13 H13 H 0 1 N N N 26.645 -17.756 4.416 9.405 -1.229 2.812 H13 B4T 67 B4T H14 H14 H 0 1 N N N 28.427 -15.616 2.248 6.544 -0.842 2.595 H14 B4T 68 B4T H15 H15 H 0 1 N N N 27.293 -15.748 3.635 7.703 0.484 2.338 H15 B4T 69 B4T H16 H16 H 0 1 N N N 25.449 -15.632 2.294 5.605 1.052 1.225 H16 B4T 70 B4T H17 H17 H 0 1 N N N 26.177 -16.693 1.041 6.834 0.708 -0.016 H17 B4T 71 B4T H19 H19 H 0 1 N N N 24.007 -22.235 6.773 14.952 -3.745 0.724 H19 B4T 72 B4T H20 H20 H 0 1 N N N 22.341 -18.568 5.317 12.790 -3.654 -2.950 H20 B4T 73 B4T H21 H21 H 0 1 N N N 25.101 -17.951 2.903 10.553 -3.050 -2.981 H21 B4T 74 B4T H22 H22 H 0 1 N N N 23.910 -17.123 3.962 9.658 -2.856 -1.457 H22 B4T 75 B4T H23 H23 H 0 1 N N N 24.888 -19.733 2.023 13.260 -1.067 -2.619 H23 B4T 76 B4T H24 H24 H 0 1 N N N 21.789 -16.712 3.155 8.316 -1.130 -2.661 H24 B4T 77 B4T H25 H25 H 0 1 N N N 20.249 -18.737 -0.293 10.103 2.731 -2.944 H25 B4T 78 B4T H26 H26 H 0 1 N N N 23.297 -20.346 -1.172 13.542 1.352 -2.446 H26 B4T 79 B4T H27 H27 H 0 1 N N N 21.523 -20.284 -1.450 12.659 2.637 -3.296 H27 B4T 80 B4T H28 H28 H 0 1 N N N 20.037 -21.891 -0.374 12.683 4.671 -2.281 H28 B4T 81 B4T C31 C31 C 0 1 N N N ? ? ? 4.572 -0.326 -0.843 C31 B4T 82 B4T C32 C32 C 0 1 N N N ? ? ? 3.640 -1.467 -1.256 C32 B4T 83 B4T O16 O16 O 0 1 N N N ? ? ? 2.739 -1.757 -0.186 O16 B4T 84 B4T C35 C35 C 0 1 N N N ? ? ? 1.820 -2.814 -0.470 C35 B4T 85 B4T C36 C36 C 0 1 N N N ? ? ? 0.908 -3.036 0.738 C36 B4T 86 B4T O17 O17 O 0 1 N N N ? ? ? 0.099 -1.877 0.944 O17 B4T 87 B4T C38 C38 C 0 1 N N N ? ? ? -0.794 -1.981 2.055 C38 B4T 88 B4T C39 C39 C 0 1 N N N ? ? ? -1.606 -0.690 2.179 C39 B4T 89 B4T O18 O18 O 0 1 N N N ? ? ? -2.445 -0.543 1.032 O18 B4T 90 B4T C41 C41 C 0 1 N N N ? ? ? -3.251 0.638 1.048 C41 B4T 91 B4T C42 C42 C 0 1 N N N ? ? ? -4.104 0.691 -0.221 C42 B4T 92 B4T O19 O19 O 0 1 N N N ? ? ? -5.029 -0.398 -0.218 O19 B4T 93 B4T C44 C44 C 0 1 N N N ? ? ? -5.879 -0.441 -1.367 C44 B4T 94 B4T C45 C45 C 0 1 N N N ? ? ? -6.823 -1.640 -1.258 C45 B4T 95 B4T O20 O20 O 0 1 N N N ? ? ? -7.700 -1.457 -0.145 O20 B4T 96 B4T C47 C47 C 0 1 N N N ? ? ? -8.628 -2.527 0.046 C47 B4T 97 B4T C48 C48 C 0 1 N N N ? ? ? -9.512 -2.225 1.258 C48 B4T 98 B4T O21 O21 O 0 1 N N N ? ? ? -10.313 -1.073 0.988 O21 B4T 99 B4T C50 C50 C 0 1 N N N ? ? ? -11.180 -0.703 2.062 C50 B4T 100 B4T C51 C51 C 0 1 N N N ? ? ? -11.986 0.535 1.664 C51 B4T 101 B4T O22 O22 O 0 1 N N N ? ? ? -12.851 0.210 0.574 O22 B4T 102 B4T C53 C53 C 0 1 N N N ? ? ? -13.653 1.304 0.123 C53 B4T 103 B4T C54 C54 C 0 1 N N N ? ? ? -14.535 0.844 -1.039 C54 B4T 104 B4T O23 O23 O 0 1 N N N ? ? ? -15.463 -0.138 -0.573 O23 B4T 105 B4T C56 C56 C 0 1 N N N ? ? ? -16.339 -0.637 -1.586 C56 B4T 106 B4T C57 C57 C 0 1 N N N ? ? ? -17.283 -1.676 -0.978 C57 B4T 107 B4T O24 O24 O 0 1 N N N ? ? ? -18.134 -1.043 -0.020 O24 B4T 108 B4T C59 C59 C 0 1 N N N ? ? ? -19.060 -1.930 0.611 C59 B4T 109 B4T C60 C60 C 0 1 N N N ? ? ? -19.914 -1.148 1.611 C60 B4T 110 B4T O25 O25 O 0 1 N N N ? ? ? -20.719 -0.198 0.909 O25 B4T 111 B4T C62 C62 C 0 1 N N N ? ? ? -21.560 0.589 1.756 C62 B4T 112 B4T C63 C63 C 0 1 N N N ? ? ? -22.372 1.565 0.902 C63 B4T 113 B4T O26 O26 O 0 1 N N N ? ? ? -23.263 0.834 0.058 O26 B4T 114 B4T C65 C65 C 0 1 N N N ? ? ? -24.072 1.657 -0.785 C65 B4T 115 B4T C66 C66 C 0 1 N N N ? ? ? -24.982 0.772 -1.639 C66 B4T 116 B4T O27 O27 O 0 1 N N N ? ? ? -25.901 0.078 -0.794 O27 B4T 117 B4T C68 C68 C 0 1 N N N ? ? ? -26.802 -0.781 -1.496 C68 B4T 118 B4T C69 C69 C 0 1 N N N ? ? ? -27.735 -1.469 -0.497 C69 B4T 119 B4T O28 O28 O 0 1 N N N ? ? ? -28.561 -0.490 0.135 O28 B4T 120 B4T C71 C71 C 0 1 N N N ? ? ? -29.475 -1.030 1.092 C71 B4T 121 B4T C72 C72 C 0 1 N N N ? ? ? -30.304 0.102 1.702 C72 B4T 122 B4T O29 O29 O 0 1 N N N ? ? ? -31.122 0.691 0.690 O29 B4T 123 B4T C74 C74 C 0 1 N N N ? ? ? -31.941 1.765 1.157 C74 B4T 124 B4T C75 C75 C 0 1 N N N ? ? ? -32.769 2.318 -0.005 C75 B4T 125 B4T O31 O31 O 0 1 N N N ? ? ? -33.682 1.316 -0.458 O31 B4T 126 B4T C76 C76 C 0 1 N N N ? ? ? -34.508 1.732 -1.547 C76 B4T 127 B4T H29 H29 H 0 1 N N N 25.237 -27.886 6.931 19.108 0.326 1.681 H29 B4T 128 B4T H18 H18 H 0 1 N N N 22.381 -20.894 9.157 15.813 -6.574 -2.321 H18 B4T 129 B4T H30 H30 H 0 1 N N N 18.578 -16.335 3.207 6.039 2.496 -2.055 H30 B4T 130 B4T H31 H31 H 0 1 N N N 18.640 -25.378 2.138 11.207 8.189 -0.419 H31 B4T 131 B4T H32 H32 H 0 1 N N N ? ? ? 3.978 0.533 -0.531 H32 B4T 132 B4T H33 H33 H 0 1 N N N ? ? ? 5.200 -0.045 -1.689 H33 B4T 133 B4T H34 H34 H 0 1 N N N ? ? ? 3.074 -1.172 -2.139 H34 B4T 134 B4T H35 H35 H 0 1 N N N ? ? ? 4.231 -2.354 -1.484 H35 B4T 135 B4T H36 H36 H 0 1 N N N ? ? ? 1.215 -2.546 -1.337 H36 B4T 136 B4T H37 H37 H 0 1 N N N ? ? ? 2.373 -3.729 -0.682 H37 B4T 137 B4T H38 H38 H 0 1 N N N ? ? ? 0.268 -3.899 0.556 H38 B4T 138 B4T H39 H39 H 0 1 N N N ? ? ? 1.517 -3.216 1.624 H39 B4T 139 B4T H40 H40 H 0 1 N N N ? ? ? -1.470 -2.822 1.900 H40 B4T 140 B4T H41 H41 H 0 1 N N N ? ? ? -0.221 -2.138 2.968 H41 B4T 141 B4T H42 H42 H 0 1 N N N ? ? ? -2.222 -0.733 3.077 H42 B4T 142 B4T H43 H43 H 0 1 N N N ? ? ? -0.928 0.161 2.244 H43 B4T 143 B4T H44 H44 H 0 1 N N N ? ? ? -3.901 0.622 1.923 H44 B4T 144 B4T H45 H45 H 0 1 N N N ? ? ? -2.607 1.516 1.090 H45 B4T 145 B4T H46 H46 H 0 1 N N N ? ? ? -4.651 1.633 -0.251 H46 B4T 146 B4T H47 H47 H 0 1 N N N ? ? ? -3.458 0.617 -1.096 H47 B4T 147 B4T H48 H48 H 0 1 N N N ? ? ? -6.463 0.477 -1.421 H48 B4T 148 B4T H49 H49 H 0 1 N N N ? ? ? -5.270 -0.538 -2.266 H49 B4T 149 B4T H50 H50 H 0 1 N N N ? ? ? -7.409 -1.725 -2.173 H50 B4T 150 B4T H51 H51 H 0 1 N N N ? ? ? -6.239 -2.550 -1.115 H51 B4T 151 B4T H52 H52 H 0 1 N N N ? ? ? -9.252 -2.630 -0.842 H52 B4T 152 B4T H53 H53 H 0 1 N N N ? ? ? -8.082 -3.455 0.217 H53 B4T 153 B4T H54 H54 H 0 1 N N N ? ? ? -10.158 -3.079 1.458 H54 B4T 154 B4T H55 H55 H 0 1 N N N ? ? ? -8.883 -2.034 2.128 H55 B4T 155 B4T H56 H56 H 0 1 N N N ? ? ? -11.862 -1.526 2.279 H56 B4T 156 B4T H57 H57 H 0 1 N N N ? ? ? -10.586 -0.481 2.948 H57 B4T 157 B4T H58 H58 H 0 1 N N N ? ? ? -12.581 0.870 2.513 H58 B4T 158 B4T H59 H59 H 0 1 N N N ? ? ? -11.304 1.330 1.362 H59 B4T 159 B4T H60 H60 H 0 1 N N N ? ? ? -14.283 1.654 0.940 H60 B4T 160 B4T H61 H61 H 0 1 N N N ? ? ? -13.006 2.115 -0.211 H61 B4T 161 B4T H62 H62 H 0 1 N N N ? ? ? -15.081 1.697 -1.441 H62 B4T 162 B4T H63 H63 H 0 1 N N N ? ? ? -13.910 0.411 -1.821 H63 B4T 163 B4T H64 H64 H 0 1 N N N ? ? ? -16.922 0.186 -2.000 H64 B4T 164 B4T H65 H65 H 0 1 N N N ? ? ? -15.752 -1.100 -2.379 H65 B4T 165 B4T H66 H66 H 0 1 N N N ? ? ? -17.891 -2.120 -1.766 H66 B4T 166 B4T H67 H67 H 0 1 N N N ? ? ? -16.699 -2.454 -0.487 H67 B4T 167 B4T H68 H68 H 0 1 N N N ? ? ? -19.704 -2.380 -0.144 H68 B4T 168 B4T H69 H69 H 0 1 N N N ? ? ? -18.513 -2.713 1.135 H69 B4T 169 B4T H70 H70 H 0 1 N N N ? ? ? -20.559 -1.838 2.155 H70 B4T 170 B4T H71 H71 H 0 1 N N N ? ? ? -19.265 -0.626 2.313 H71 B4T 171 B4T H72 H72 H 0 1 N N N ? ? ? -22.238 -0.066 2.303 H72 B4T 172 B4T H73 H73 H 0 1 N N N ? ? ? -20.945 1.147 2.461 H73 B4T 173 B4T H74 H74 H 0 1 N N N ? ? ? -22.946 2.225 1.553 H74 B4T 174 B4T H75 H75 H 0 1 N N N ? ? ? -21.695 2.160 0.288 H75 B4T 175 B4T H76 H76 H 0 1 N N N ? ? ? -24.682 2.318 -0.169 H76 B4T 176 B4T H77 H77 H 0 1 N N N ? ? ? -23.431 2.253 -1.434 H77 B4T 177 B4T H78 H78 H 0 1 N N N ? ? ? -25.535 1.393 -2.344 H78 B4T 178 B4T H79 H79 H 0 1 N N N ? ? ? -24.377 0.051 -2.188 H79 B4T 179 B4T H80 H80 H 0 1 N N N ? ? ? -27.392 -0.192 -2.198 H80 B4T 180 B4T H81 H81 H 0 1 N N N ? ? ? -26.234 -1.535 -2.042 H81 B4T 181 B4T H82 H82 H 0 1 N N N ? ? ? -28.361 -2.190 -1.022 H82 B4T 182 B4T H83 H83 H 0 1 N N N ? ? ? -27.141 -1.985 0.257 H83 B4T 183 B4T H84 H84 H 0 1 N N N ? ? ? -30.138 -1.742 0.600 H84 B4T 184 B4T H85 H85 H 0 1 N N N ? ? ? -28.917 -1.538 1.880 H85 B4T 185 B4T H86 H86 H 0 1 N N N ? ? ? -30.937 -0.298 2.494 H86 B4T 186 B4T H87 H87 H 0 1 N N N ? ? ? -29.637 0.858 2.116 H87 B4T 187 B4T H88 H88 H 0 1 N N N ? ? ? -32.608 1.400 1.938 H88 B4T 188 B4T H89 H89 H 0 1 N N N ? ? ? -31.308 2.556 1.560 H89 B4T 189 B4T H90 H90 H 0 1 N N N ? ? ? -33.327 3.192 0.330 H90 B4T 190 B4T H91 H91 H 0 1 N N N ? ? ? -32.106 2.601 -0.822 H91 B4T 191 B4T H93 H93 H 0 1 N N N ? ? ? -35.172 0.915 -1.831 H93 B4T 192 B4T H94 H94 H 0 1 N N N ? ? ? -35.102 2.594 -1.244 H94 B4T 193 B4T H95 H95 H 0 1 N N N ? ? ? -33.881 2.002 -2.396 H95 B4T 194 # 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 B4T C8 C7 SING N N 1 B4T C8 C9 SING N N 2 B4T O15 S3 DOUB N N 3 B4T C7 C6 DOUB Y N 4 B4T C7 C27 SING Y N 5 B4T C6 C5 SING Y N 6 B4T O14 S3 DOUB N N 7 B4T O12 C27 SING N N 8 B4T C27 C3 DOUB Y N 9 B4T C5 S3 SING N N 10 B4T C5 C4 DOUB Y N 11 B4T C9 C10 DOUB Y N 12 B4T C9 C26 SING Y N 13 B4T C10 C11 SING Y N 14 B4T O9 S2 DOUB N N 15 B4T S3 O13 SING N N 16 B4T C3 C4 SING Y N 17 B4T C3 C2 SING N N 18 B4T O34 C33 SING N N 19 B4T C2 C1 SING N N 20 B4T O11 S2 DOUB N N 21 B4T O8 C26 SING N N 22 B4T C26 C13 DOUB Y N 23 B4T C11 S2 SING N N 24 B4T C11 C12 DOUB Y N 25 B4T S2 O10 SING N N 26 B4T C33 C30 SING N N 27 B4T O C SING N N 28 B4T C13 C12 SING Y N 29 B4T C13 C14 SING N N 30 B4T C1 C DOUB Y N 31 B4T C1 C24 SING Y N 32 B4T C30 O30 SING N N 33 B4T O30 C29 SING N N 34 B4T C C21 SING Y N 35 B4T C24 C23 DOUB Y N 36 B4T O4 C28 SING N N 37 B4T O4 C25 SING N N 38 B4T C14 C15 SING N N 39 B4T C28 C29 SING N N 40 B4T C25 C15 DOUB Y N 41 B4T C25 C19 SING Y N 42 B4T C15 C16 SING Y N 43 B4T C21 C20 SING N N 44 B4T C21 C22 DOUB Y N 45 B4T C23 C22 SING Y N 46 B4T C23 S SING N N 47 B4T O2 S DOUB N N 48 B4T C20 C19 SING N N 49 B4T C19 C18 DOUB Y N 50 B4T C16 C17 DOUB Y N 51 B4T S O1 DOUB N N 52 B4T S O3 SING N N 53 B4T C18 C17 SING Y N 54 B4T C17 S1 SING N N 55 B4T O7 S1 DOUB N N 56 B4T S1 O5 DOUB N N 57 B4T S1 O6 SING N N 58 B4T C24 H1 SING N N 59 B4T O H2 SING N N 60 B4T C2 H3 SING N N 61 B4T C2 H4 SING N N 62 B4T O12 H5 SING N N 63 B4T C4 H6 SING N N 64 B4T C22 H7 SING N N 65 B4T C20 H8 SING N N 66 B4T C20 H9 SING N N 67 B4T C28 H10 SING N N 68 B4T C28 H11 SING N N 69 B4T C29 H12 SING N N 70 B4T C29 H13 SING N N 71 B4T C30 H14 SING N N 72 B4T C30 H15 SING N N 73 B4T C33 H16 SING N N 74 B4T C33 H17 SING N N 75 B4T C18 H19 SING N N 76 B4T C16 H20 SING N N 77 B4T C14 H21 SING N N 78 B4T C14 H22 SING N N 79 B4T O8 H23 SING N N 80 B4T C12 H24 SING N N 81 B4T C10 H25 SING N N 82 B4T C8 H26 SING N N 83 B4T C8 H27 SING N N 84 B4T C6 H28 SING N N 85 B4T O34 C31 SING N N 86 B4T C31 C32 SING N N 87 B4T C32 O16 SING N N 88 B4T O16 C35 SING N N 89 B4T C35 C36 SING N N 90 B4T C36 O17 SING N N 91 B4T O17 C38 SING N N 92 B4T C38 C39 SING N N 93 B4T C39 O18 SING N N 94 B4T O18 C41 SING N N 95 B4T C41 C42 SING N N 96 B4T C42 O19 SING N N 97 B4T O19 C44 SING N N 98 B4T C44 C45 SING N N 99 B4T C45 O20 SING N N 100 B4T O20 C47 SING N N 101 B4T C47 C48 SING N N 102 B4T C48 O21 SING N N 103 B4T O21 C50 SING N N 104 B4T C50 C51 SING N N 105 B4T C51 O22 SING N N 106 B4T O22 C53 SING N N 107 B4T C53 C54 SING N N 108 B4T C54 O23 SING N N 109 B4T O23 C56 SING N N 110 B4T C56 C57 SING N N 111 B4T C57 O24 SING N N 112 B4T O24 C59 SING N N 113 B4T C59 C60 SING N N 114 B4T C60 O25 SING N N 115 B4T O25 C62 SING N N 116 B4T C62 C63 SING N N 117 B4T C63 O26 SING N N 118 B4T O26 C65 SING N N 119 B4T C65 C66 SING N N 120 B4T C66 O27 SING N N 121 B4T O27 C68 SING N N 122 B4T C68 C69 SING N N 123 B4T C69 O28 SING N N 124 B4T O28 C71 SING N N 125 B4T C71 C72 SING N N 126 B4T C72 O29 SING N N 127 B4T O29 C74 SING N N 128 B4T C74 C75 SING N N 129 B4T C75 O31 SING N N 130 B4T O3 H29 SING N N 131 B4T O6 H18 SING N N 132 B4T O10 H30 SING N N 133 B4T O13 H31 SING N N 134 B4T C31 H32 SING N N 135 B4T C31 H33 SING N N 136 B4T C32 H34 SING N N 137 B4T C32 H35 SING N N 138 B4T C35 H36 SING N N 139 B4T C35 H37 SING N N 140 B4T C36 H38 SING N N 141 B4T C36 H39 SING N N 142 B4T C38 H40 SING N N 143 B4T C38 H41 SING N N 144 B4T C39 H42 SING N N 145 B4T C39 H43 SING N N 146 B4T C41 H44 SING N N 147 B4T C41 H45 SING N N 148 B4T C42 H46 SING N N 149 B4T C42 H47 SING N N 150 B4T C44 H48 SING N N 151 B4T C44 H49 SING N N 152 B4T C45 H50 SING N N 153 B4T C45 H51 SING N N 154 B4T C47 H52 SING N N 155 B4T C47 H53 SING N N 156 B4T C48 H54 SING N N 157 B4T C48 H55 SING N N 158 B4T C50 H56 SING N N 159 B4T C50 H57 SING N N 160 B4T C51 H58 SING N N 161 B4T C51 H59 SING N N 162 B4T C53 H60 SING N N 163 B4T C53 H61 SING N N 164 B4T C54 H62 SING N N 165 B4T C54 H63 SING N N 166 B4T C56 H64 SING N N 167 B4T C56 H65 SING N N 168 B4T C57 H66 SING N N 169 B4T C57 H67 SING N N 170 B4T C59 H68 SING N N 171 B4T C59 H69 SING N N 172 B4T C60 H70 SING N N 173 B4T C60 H71 SING N N 174 B4T C62 H72 SING N N 175 B4T C62 H73 SING N N 176 B4T C63 H74 SING N N 177 B4T C63 H75 SING N N 178 B4T C65 H76 SING N N 179 B4T C65 H77 SING N N 180 B4T C66 H78 SING N N 181 B4T C66 H79 SING N N 182 B4T C68 H80 SING N N 183 B4T C68 H81 SING N N 184 B4T C69 H82 SING N N 185 B4T C69 H83 SING N N 186 B4T C71 H84 SING N N 187 B4T C71 H85 SING N N 188 B4T C72 H86 SING N N 189 B4T C72 H87 SING N N 190 B4T C74 H88 SING N N 191 B4T C74 H89 SING N N 192 B4T C75 H90 SING N N 193 B4T C75 H91 SING N N 194 B4T C76 O31 SING N N 195 B4T C76 H93 SING N N 196 B4T C76 H94 SING N N 197 B4T C76 H95 SING N N 198 # 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 B4T SMILES ACDLabs 12.01 "O=S(O)(=O)c1cc3c(c(c1)Cc2cc(cc(c2O)Cc5c(c(Cc4c(c(C3)cc(S(=O)(O)=O)c4)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc(S(O)(=O)=O)c5)O)S(O)(=O)=O)O" B4T InChI InChI 1.03 ;InChI=1S/C63H94O33S4/c1-79-2-3-80-4-5-81-6-7-82-8-9-83-10-11-84-12-13-85-14-15-86-16-17-87-18-19-88-20-21-89-22-23-90-24-25-91-26-27-92-28-29-93-30-31-94-32-33-95-34-35-96-63-54-38-52-44-57(98(70,71)72)42-50(61(52)65)36-48-40-56(97(67,68)69)41-49(60(48)64)37-51-43-58(99(73,74)75)45-53(62(51)66)39-55(63)47-59(46-54)100(76,77)78/h40-47,64-66H,2-39H2,1H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78) ; B4T InChIKey InChI 1.03 QUVJUGVZQDFGJT-UHFFFAOYSA-N B4T SMILES_CANONICAL CACTVS 3.385 "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O" B4T SMILES CACTVS 3.385 "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O" B4T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2cc(cc1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O" B4T SMILES "OpenEye OEToolkits" 1.7.6 "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2cc(cc1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=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 B4T "SYSTEMATIC NAME" ACDLabs 12.01 "25-[(2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-heptadecaoxadopentacontan-52-yl)oxy]-26,27,28-trihydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B4T "Create component" 2017-09-14 EBI B4T "Initial release" 2018-10-10 RCSB #