data_B4X # _chem_comp.id B4X _chem_comp.name "di-PEGylated sulfonatocalix[4]arene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C82 H132 O42 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 1918.160 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4X _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 6EGZ _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 B4X C1 C1 C 0 1 Y N N 23.822 -19.278 4.553 -0.069 -4.111 2.662 C1 B4X 1 B4X O1 O1 O 0 1 N N N 20.878 -21.958 7.424 -3.997 -2.979 3.907 O1 B4X 2 B4X C2 C2 C 0 1 N N N 23.873 -18.053 3.635 0.865 -3.055 2.129 C2 B4X 3 B4X O2 O2 O 0 1 N N N 21.983 -20.289 8.715 -3.420 -4.045 5.929 O2 B4X 4 B4X C3 C3 C 0 1 Y N N 22.874 -18.245 2.486 0.511 -2.734 0.701 C3 B4X 5 B4X O3 O3 O 0 1 N N N 20.325 -19.638 7.084 -4.525 -5.385 4.335 O3 B4X 6 B4X C11 C11 C 0 1 Y N N 20.713 -23.601 0.348 1.795 -6.311 -3.685 C11 B4X 7 B4X C12 C12 C 0 1 Y N N 21.815 -24.405 0.675 1.572 -7.579 -3.184 C12 B4X 8 B4X C13 C13 C 0 1 Y N N 23.128 -23.911 0.567 0.468 -7.826 -2.391 C13 B4X 9 B4X C14 C14 C 0 1 N N N 24.290 -24.816 0.954 0.222 -9.213 -1.848 C14 B4X 10 B4X C15 C15 C 0 1 Y N N 24.432 -24.819 2.471 -0.600 -9.124 -0.574 C15 B4X 11 B4X C16 C16 C 0 1 Y N N 23.996 -25.943 3.183 -1.908 -9.568 -0.559 C16 B4X 12 B4X C17 C17 C 0 1 Y N N 24.101 -25.978 4.580 -2.659 -9.475 0.596 C17 B4X 13 B4X C18 C18 C 0 1 Y N N 24.657 -24.879 5.258 -2.120 -8.912 1.727 C18 B4X 14 B4X C19 C19 C 0 1 Y N N 25.093 -23.748 4.558 -0.809 -8.476 1.729 C19 B4X 15 B4X C20 C20 C 0 1 N N N 25.678 -22.571 5.329 -0.206 -7.880 2.976 C20 B4X 16 B4X C21 C21 C 0 1 Y N N 24.672 -21.419 5.356 -0.580 -6.423 3.068 C21 B4X 17 B4X C22 C22 C 0 1 Y N N 23.604 -21.495 6.262 -1.785 -6.055 3.635 C22 B4X 18 B4X C23 C23 C 0 1 Y N N 22.641 -20.480 6.325 -2.135 -4.720 3.715 C23 B4X 19 B4X C24 C24 C 0 1 Y N N 22.765 -19.376 5.462 -1.276 -3.750 3.231 C24 B4X 20 B4X C25 C25 C 0 1 Y N N 24.977 -23.727 3.162 -0.043 -8.581 0.575 C25 B4X 21 B4X C26 C26 C 0 1 Y N N 23.349 -22.599 0.126 -0.414 -6.799 -2.090 C26 B4X 22 B4X C27 C27 C 0 1 Y N N 23.116 -19.168 1.460 -0.130 -3.680 -0.086 C27 B4X 23 B4X C28 C28 C 0 1 N N N 25.350 -22.294 -1.220 -2.746 -7.247 -1.970 C28 B4X 24 B4X C29 C29 C 0 1 N N N 26.840 -22.126 -1.010 -3.888 -7.123 -0.960 C29 B4X 25 B4X S S S 0 1 N N N 21.426 -20.586 7.384 -3.671 -4.254 4.442 S B4X 26 B4X C C C 0 1 Y N N 24.775 -20.307 4.506 0.285 -5.451 2.587 C B4X 27 B4X O12 O12 O 0 1 N N N 24.261 -19.898 1.465 -0.448 -4.895 0.434 O12 B4X 28 B4X C4 C4 C 0 1 Y N N 21.687 -17.499 2.456 0.826 -1.497 0.171 C4 B4X 29 B4X O4 O4 O 0 1 N N N 25.404 -22.636 2.475 1.247 -8.155 0.572 O4 B4X 30 B4X S1 S1 S 0 1 N N N 23.621 -27.258 5.426 -4.327 -10.041 0.609 S1 B4X 31 B4X O5 O5 O 0 1 N N N 22.783 -26.838 6.568 -4.296 -11.529 0.928 O5 B4X 32 B4X O7 O7 O 0 1 N N N 24.833 -27.939 5.937 -4.957 -9.407 1.715 O7 B4X 33 B4X O6 O6 O 0 1 N N N 22.839 -28.208 4.603 -4.801 -9.926 -0.725 O6 B4X 34 B4X O8 O8 O 0 1 N N N 24.631 -22.103 0.008 -1.497 -7.039 -1.306 O8 B4X 35 B4X S2 S2 S 0 1 N N N 19.207 -24.179 0.467 3.203 -5.999 -4.698 S2 B4X 36 B4X O9 O9 O 0 1 N N N 18.846 -24.427 1.877 2.786 -6.249 -6.140 O9 B4X 37 B4X O11 O11 O 0 1 N N N 18.208 -23.245 -0.076 3.471 -4.607 -4.594 O11 B4X 38 B4X O10 O10 O 0 1 N N N 19.138 -25.442 -0.294 4.158 -7.000 -4.377 O10 B4X 39 B4X C10 C10 C 0 1 Y N N 20.961 -22.294 -0.089 0.914 -5.288 -3.393 C10 B4X 40 B4X C9 C9 C 0 1 Y N N 22.261 -21.787 -0.202 -0.187 -5.525 -2.593 C9 B4X 41 B4X C8 C8 C 0 1 N N N 22.446 -20.355 -0.689 -1.142 -4.408 -2.261 C8 B4X 42 B4X C7 C7 C 0 1 Y N N 22.192 -19.355 0.429 -0.446 -3.384 -1.404 C7 B4X 43 B4X C6 C6 C 0 1 Y N N 21.007 -18.602 0.414 -0.121 -2.149 -1.931 C6 B4X 44 B4X C5 C5 C 0 1 Y N N 20.744 -17.673 1.427 0.511 -1.204 -1.144 C5 B4X 45 B4X S3 S3 S 0 1 N N N 19.389 -16.807 1.387 0.915 0.374 -1.816 S3 B4X 46 B4X O15 O15 O 0 1 N N N 18.270 -17.568 0.829 0.997 0.201 -3.224 O15 B4X 47 B4X O14 O14 O 0 1 N N N 18.998 -16.372 2.742 -0.275 1.289 -1.563 O14 B4X 48 B4X O13 O13 O 0 1 N N N 19.661 -15.626 0.539 1.985 0.882 -1.031 O13 B4X 49 B4X O31 O31 O 0 1 N N N 25.828 -20.209 3.630 1.478 -5.811 2.043 O31 B4X 50 B4X C32 C32 C 0 1 N N N 27.126 -19.839 4.142 2.595 -5.902 2.929 C32 B4X 51 B4X C33 C33 C 0 1 N N N 27.486 -18.395 3.859 3.839 -6.315 2.141 C33 B4X 52 B4X H1 H1 H 0 1 N N N 24.888 -17.941 3.226 0.777 -2.154 2.736 H1 B4X 53 B4X H2 H2 H 0 1 N N N 23.607 -17.152 4.208 1.890 -3.423 2.174 H2 B4X 54 B4X H3 H3 H 0 1 N N N 21.653 -25.417 1.014 2.261 -8.378 -3.413 H3 B4X 55 B4X H4 H4 H 0 1 N N N 24.095 -25.839 0.600 -0.314 -9.804 -2.590 H4 B4X 56 B4X H5 H5 H 0 1 N N N 25.218 -24.441 0.497 1.175 -9.690 -1.620 H5 B4X 57 B4X H6 H6 H 0 1 N N N 23.577 -26.786 2.654 -2.344 -9.988 -1.453 H6 B4X 58 B4X H7 H7 H 0 1 N N N 24.749 -24.908 6.334 -2.714 -8.835 2.625 H7 B4X 59 B4X H8 H8 H 0 1 N N N 25.902 -22.884 6.359 -0.584 -8.408 3.851 H8 B4X 60 B4X H9 H9 H 0 1 N N N 26.604 -22.236 4.838 0.879 -7.975 2.935 H9 B4X 61 B4X H10 H10 H 0 1 N N N 23.523 -22.348 6.920 -2.456 -6.812 4.012 H10 B4X 62 B4X H11 H11 H 0 1 N N N 22.028 -18.588 5.503 -1.549 -2.708 3.299 H11 B4X 63 B4X H12 H12 H 0 1 N N N 25.005 -21.554 -1.957 -2.759 -8.243 -2.413 H12 B4X 64 B4X H13 H13 H 0 1 N N N 25.152 -23.308 -1.598 -2.870 -6.499 -2.753 H13 B4X 65 B4X H14 H14 H 0 1 N N N 27.343 -22.475 -0.096 -4.827 -7.405 -1.436 H14 B4X 66 B4X H15 H15 H 0 1 N N N 27.552 -22.141 -1.848 -3.698 -7.783 -0.113 H15 B4X 67 B4X H17 H17 H 0 1 N N N 24.784 -19.662 2.222 -1.355 -4.956 0.764 H17 B4X 68 B4X H18 H18 H 0 1 N N N 21.493 -16.778 3.237 1.319 -0.758 0.784 H18 B4X 69 B4X H19 H19 H 0 1 N N N 25.743 -21.991 3.084 1.354 -7.227 0.321 H19 B4X 70 B4X H20 H20 H 0 1 N N N 20.126 -21.659 -0.346 1.087 -4.299 -3.790 H20 B4X 71 B4X H21 H21 H 0 1 N N N 23.476 -20.231 -1.054 -1.484 -3.938 -3.183 H21 B4X 72 B4X H22 H22 H 0 1 N N N 21.740 -20.162 -1.510 -1.999 -4.812 -1.721 H22 B4X 73 B4X H23 H23 H 0 1 N N N 20.294 -18.741 -0.385 -0.362 -1.922 -2.959 H23 B4X 74 B4X H24 H24 H 0 1 N N N 27.130 -19.994 5.231 2.767 -4.933 3.398 H24 B4X 75 B4X H25 H25 H 0 1 N N N 27.884 -20.487 3.677 2.388 -6.646 3.699 H25 B4X 76 B4X H26 H26 H 0 1 N N N 28.072 -17.997 4.700 4.670 -6.471 2.830 H26 B4X 77 B4X H27 H27 H 0 1 N N N 28.086 -18.346 2.938 3.636 -7.240 1.601 H27 B4X 78 B4X H29 H29 H 0 1 N N N 21.862 -21.040 9.284 -4.207 -3.784 6.427 H29 B4X 79 B4X H30 H30 H 0 1 N N N 21.938 -27.269 6.517 -5.161 -11.959 0.885 H30 B4X 80 B4X H31 H31 H 0 1 N N N 18.065 -23.932 2.096 3.492 -6.105 -6.785 H31 B4X 81 B4X H32 H32 H 0 1 N N N 18.121 -16.683 2.934 -0.156 2.189 -1.896 H32 B4X 82 B4X O16 O16 O 0 1 N N N ? ? ? -3.973 -5.772 -0.501 O16 B4X 83 B4X C31 C31 C 0 1 N N N ? ? ? -4.942 -5.569 0.530 C31 B4X 84 B4X C34 C34 C 0 1 N N N ? ? ? -5.038 -4.076 0.851 C34 B4X 85 B4X O17 O17 O 0 1 N N N ? ? ? -5.553 -3.377 -0.284 O17 B4X 86 B4X C30 C30 C 0 1 N N N ? ? ? -5.579 -1.956 -0.129 C30 B4X 87 B4X C35 C35 C 0 1 N N N ? ? ? -6.259 -1.323 -1.344 C35 B4X 88 B4X O18 O18 O 0 1 N N N ? ? ? -7.630 -1.723 -1.386 O18 B4X 89 B4X C36 C36 C 0 1 N N N ? ? ? -8.360 -1.184 -2.489 C36 B4X 90 B4X C37 C37 C 0 1 N N N ? ? ? -9.807 -1.676 -2.433 C37 B4X 91 B4X O19 O19 O 0 1 N N N ? ? ? -10.444 -1.151 -1.265 O19 B4X 92 B4X C38 C38 C 0 1 N N N ? ? ? -11.807 -1.553 -1.117 C38 B4X 93 B4X C39 C39 C 0 1 N N N ? ? ? -12.384 -0.936 0.159 C39 B4X 94 B4X O20 O20 O 0 1 N N N ? ? ? -12.421 0.486 0.026 O20 B4X 95 B4X C40 C40 C 0 1 N N N ? ? ? -12.946 1.163 1.170 C40 B4X 96 B4X C41 C41 C 0 1 N N N ? ? ? -12.939 2.672 0.917 C41 B4X 97 B4X O21 O21 O 0 1 N N N ? ? ? -13.837 2.980 -0.151 O21 B4X 98 B4X C42 C42 C 0 1 N N N ? ? ? -13.906 4.372 -0.469 C42 B4X 99 B4X C43 C43 C 0 1 N N N ? ? ? -14.892 4.584 -1.620 C43 B4X 100 B4X O22 O22 O 0 1 N N N ? ? ? -16.208 4.229 -1.190 O22 B4X 101 B4X C44 C44 C 0 1 N N N ? ? ? -17.211 4.391 -2.195 C44 B4X 102 B4X C45 C45 C 0 1 N N N ? ? ? -18.572 3.984 -1.628 C45 B4X 103 B4X O23 O23 O 0 1 N N N ? ? ? -18.939 4.883 -0.579 O23 B4X 104 B4X C46 C46 C 0 1 N N N ? ? ? -20.202 4.589 0.022 C46 B4X 105 B4X C47 C47 C 0 1 N N N ? ? ? -20.491 5.610 1.125 C47 B4X 106 B4X O24 O24 O 0 1 N N N ? ? ? -20.640 6.908 0.546 O24 B4X 107 B4X C48 C48 C 0 1 N N N ? ? ? -20.914 7.939 1.496 C48 B4X 108 B4X C49 C49 C 0 1 N N N ? ? ? -21.053 9.278 0.769 C49 B4X 109 B4X O25 O25 O 0 1 N N N ? ? ? -22.197 9.239 -0.087 O25 B4X 110 B4X C50 C50 C 0 1 N N N ? ? ? -22.419 10.447 -0.817 C50 B4X 111 B4X C51 C51 C 0 1 N N N ? ? ? -23.663 10.291 -1.694 C51 B4X 112 B4X O26 O26 O 0 1 N N N ? ? ? -24.815 10.134 -0.864 O26 B4X 113 B4X C52 C52 C 0 1 N N N ? ? ? -26.037 9.980 -1.589 C52 B4X 114 B4X C53 C53 C 0 1 N N N ? ? ? -27.197 9.820 -0.604 C53 B4X 115 B4X O27 O27 O 0 1 N N N ? ? ? -27.353 11.025 0.147 O27 B4X 116 B4X C54 C54 C 0 1 N N N ? ? ? -28.416 10.982 1.101 C54 B4X 117 B4X C55 C55 C 0 1 N N N ? ? ? -28.490 12.318 1.844 C55 B4X 118 B4X O28 O28 O 0 1 N N N ? ? ? -28.847 13.354 0.927 O28 B4X 119 B4X C56 C56 C 0 1 N N N ? ? ? -28.944 14.649 1.522 C56 B4X 120 B4X O29 O29 O 0 1 N N N ? ? ? 4.178 -5.285 1.211 O29 B4X 121 B4X C58 C58 C 0 1 N N N ? ? ? 5.333 -5.573 0.420 C58 B4X 122 B4X C59 C59 C 0 1 N N N ? ? ? 5.600 -4.408 -0.535 C59 B4X 123 B4X O30 O30 O 0 1 N N N ? ? ? 5.940 -3.243 0.219 O30 B4X 124 B4X C61 C61 C 0 1 N N N ? ? ? 6.210 -2.091 -0.582 C61 B4X 125 B4X C62 C62 C 0 1 N N N ? ? ? 6.561 -0.910 0.325 C62 B4X 126 B4X O32 O32 O 0 1 N N N ? ? ? 7.781 -1.185 1.016 O32 B4X 127 B4X C64 C64 C 0 1 N N N ? ? ? 8.200 -0.139 1.895 C64 B4X 128 B4X C65 C65 C 0 1 N N N ? ? ? 9.509 -0.540 2.577 C65 B4X 129 B4X O33 O33 O 0 1 N N N ? ? ? 10.544 -0.647 1.597 O33 B4X 130 B4X C67 C67 C 0 1 N N N ? ? ? 11.816 -1.019 2.132 C67 B4X 131 B4X C68 C68 C 0 1 N N N ? ? ? 12.841 -1.103 0.999 C68 B4X 132 B4X O34 O34 O 0 1 N N N ? ? ? 13.033 0.195 0.434 O34 B4X 133 B4X C70 C70 C 0 1 N N N ? ? ? 13.977 0.228 -0.638 C70 B4X 134 B4X C71 C71 C 0 1 N N N ? ? ? 14.103 1.660 -1.164 C71 B4X 135 B4X O35 O35 O 0 1 N N N ? ? ? 14.659 2.494 -0.145 O35 B4X 136 B4X C73 C73 C 0 1 N N N ? ? ? 14.819 3.859 -0.535 C73 B4X 137 B4X C74 C74 C 0 1 N N N ? ? ? 15.418 4.654 0.626 C74 B4X 138 B4X O36 O36 O 0 1 N N N ? ? ? 16.739 4.181 0.896 O36 B4X 139 B4X C76 C76 C 0 1 N N N ? ? ? 17.392 4.861 1.970 C76 B4X 140 B4X C77 C77 C 0 1 N N N ? ? ? 18.792 4.275 2.169 C77 B4X 141 B4X O37 O37 O 0 1 N N N ? ? ? 19.588 4.541 1.013 O37 B4X 142 B4X C79 C79 C 0 1 N N N ? ? ? 20.921 4.033 1.096 C79 B4X 143 B4X C80 C80 C 0 1 N N N ? ? ? 21.678 4.374 -0.189 C80 B4X 144 B4X O38 O38 O 0 1 N N N ? ? ? 21.820 5.792 -0.296 O38 B4X 145 B4X C57 C57 C 0 1 N N N ? ? ? 22.517 6.219 -1.469 C57 B4X 146 B4X C60 C60 C 0 1 N N N ? ? ? 22.609 7.746 -1.479 C60 B4X 147 B4X O39 O39 O 0 1 N N N ? ? ? 23.413 8.182 -0.381 O39 B4X 148 B4X C66 C66 C 0 1 N N N ? ? ? 23.564 9.600 -0.298 C66 B4X 149 B4X C69 C69 C 0 1 N N N ? ? ? 24.439 9.951 0.908 C69 B4X 150 B4X O40 O40 O 0 1 N N N ? ? ? 25.758 9.441 0.703 O40 B4X 151 B4X C75 C75 C 0 1 N N N ? ? ? 26.660 9.716 1.777 C75 B4X 152 B4X C78 C78 C 0 1 N N N ? ? ? 28.035 9.128 1.451 C78 B4X 153 B4X O41 O41 O 0 1 N N N ? ? ? 28.584 9.799 0.316 O41 B4X 154 B4X C82 C82 C 0 1 N N N ? ? ? 29.873 9.323 -0.074 C82 B4X 155 B4X C83 C83 C 0 1 N N N ? ? ? 30.360 10.110 -1.293 C83 B4X 156 B4X O42 O42 O 0 1 N N N ? ? ? 30.556 11.478 -0.930 O42 B4X 157 B4X C85 C85 C 0 1 N N N ? ? ? 31.013 12.304 -2.002 C85 B4X 158 B4X H16 H16 H 0 1 N N N ? ? ? -5.913 -5.931 0.192 H16 B4X 159 B4X H28 H28 H 0 1 N N N ? ? ? -4.641 -6.114 1.424 H28 B4X 160 B4X H33 H33 H 0 1 N N N ? ? ? -5.705 -3.930 1.701 H33 B4X 161 B4X H34 H34 H 0 1 N N N ? ? ? -4.048 -3.692 1.096 H34 B4X 162 B4X H35 H35 H 0 1 N N N ? ? ? -6.134 -1.699 0.773 H35 B4X 163 B4X H36 H36 H 0 1 N N N ? ? ? -4.558 -1.581 -0.047 H36 B4X 164 B4X H37 H37 H 0 1 N N N ? ? ? -6.199 -0.237 -1.269 H37 B4X 165 B4X H38 H38 H 0 1 N N N ? ? ? -5.756 -1.652 -2.254 H38 B4X 166 B4X H39 H39 H 0 1 N N N ? ? ? -8.344 -0.095 -2.438 H39 B4X 167 B4X H40 H40 H 0 1 N N N ? ? ? -7.901 -1.510 -3.423 H40 B4X 168 B4X H41 H41 H 0 1 N N N ? ? ? -10.341 -1.337 -3.321 H41 B4X 169 B4X H42 H42 H 0 1 N N N ? ? ? -9.819 -2.765 -2.395 H42 B4X 170 B4X H43 H43 H 0 1 N N N ? ? ? -12.382 -1.212 -1.977 H43 B4X 171 B4X H44 H44 H 0 1 N N N ? ? ? -11.861 -2.640 -1.051 H44 B4X 172 B4X H45 H45 H 0 1 N N N ? ? ? -13.394 -1.313 0.320 H45 B4X 173 B4X H46 H46 H 0 1 N N N ? ? ? -11.756 -1.205 1.009 H46 B4X 174 B4X H47 H47 H 0 1 N N N ? ? ? -13.968 0.830 1.351 H47 B4X 175 B4X H48 H48 H 0 1 N N N ? ? ? -12.330 0.938 2.040 H48 B4X 176 B4X H49 H49 H 0 1 N N N ? ? ? -13.256 3.193 1.820 H49 B4X 177 B4X H50 H50 H 0 1 N N N ? ? ? -11.932 2.990 0.647 H50 B4X 178 B4X H51 H51 H 0 1 N N N ? ? ? -14.243 4.929 0.405 H51 B4X 179 B4X H52 H52 H 0 1 N N N ? ? ? -12.919 4.726 -0.767 H52 B4X 180 B4X H53 H53 H 0 1 N N N ? ? ? -14.879 5.631 -1.922 H53 B4X 181 B4X H54 H54 H 0 1 N N N ? ? ? -14.605 3.958 -2.465 H54 B4X 182 B4X H55 H55 H 0 1 N N N ? ? ? -17.246 5.434 -2.509 H55 B4X 183 B4X H56 H56 H 0 1 N N N ? ? ? -16.972 3.761 -3.053 H56 B4X 184 B4X H57 H57 H 0 1 N N N ? ? ? -19.322 4.023 -2.419 H57 B4X 185 B4X H58 H58 H 0 1 N N N ? ? ? -18.513 2.970 -1.233 H58 B4X 186 B4X H59 H59 H 0 1 N N N ? ? ? -20.985 4.641 -0.734 H59 B4X 187 B4X H60 H60 H 0 1 N N N ? ? ? -20.176 3.588 0.451 H60 B4X 188 B4X H61 H61 H 0 1 N N N ? ? ? -21.410 5.335 1.643 H61 B4X 189 B4X H62 H62 H 0 1 N N N ? ? ? -19.664 5.621 1.835 H62 B4X 190 B4X H63 H63 H 0 1 N N N ? ? ? -21.842 7.713 2.021 H63 B4X 191 B4X H64 H64 H 0 1 N N N ? ? ? -20.095 7.999 2.214 H64 B4X 192 B4X H65 H65 H 0 1 N N N ? ? ? -21.174 10.078 1.499 H65 B4X 193 B4X H66 H66 H 0 1 N N N ? ? ? -20.160 9.462 0.172 H66 B4X 194 B4X H67 H67 H 0 1 N N N ? ? ? -22.568 11.271 -0.119 H67 B4X 195 B4X H68 H68 H 0 1 N N N ? ? ? -21.554 10.655 -1.446 H68 B4X 196 B4X H69 H69 H 0 1 N N N ? ? ? -23.782 11.178 -2.317 H69 B4X 197 B4X H70 H70 H 0 1 N N N ? ? ? -23.551 9.413 -2.331 H70 B4X 198 B4X H71 H71 H 0 1 N N N ? ? ? -26.205 10.860 -2.209 H71 B4X 199 B4X H72 H72 H 0 1 N N N ? ? ? -25.975 9.095 -2.223 H72 B4X 200 B4X H73 H73 H 0 1 N N N ? ? ? -28.115 9.614 -1.155 H73 B4X 201 B4X H74 H74 H 0 1 N N N ? ? ? -26.987 8.993 0.074 H74 B4X 202 B4X H75 H75 H 0 1 N N N ? ? ? -29.360 10.800 0.586 H75 B4X 203 B4X H76 H76 H 0 1 N N N ? ? ? -28.232 10.179 1.815 H76 B4X 204 B4X H77 H77 H 0 1 N N N ? ? ? -29.241 12.255 2.631 H77 B4X 205 B4X H78 H78 H 0 1 N N N ? ? ? -27.519 12.542 2.285 H78 B4X 206 B4X H79 H79 H 0 1 N N N ? ? ? -29.219 15.379 0.761 H79 B4X 207 B4X H80 H80 H 0 1 N N N ? ? ? -29.705 14.634 2.303 H80 B4X 208 B4X H81 H81 H 0 1 N N N ? ? ? -27.983 14.922 1.957 H81 B4X 209 B4X H82 H82 H 0 1 N N N ? ? ? 6.194 -5.714 1.072 H82 B4X 210 B4X H83 H83 H 0 1 N N N ? ? ? 5.161 -6.483 -0.156 H83 B4X 211 B4X H84 H84 H 0 1 N N N ? ? ? 6.426 -4.665 -1.199 H84 B4X 212 B4X H85 H85 H 0 1 N N N ? ? ? 4.706 -4.210 -1.127 H85 B4X 213 B4X H86 H86 H 0 1 N N N ? ? ? 7.049 -2.299 -1.247 H86 B4X 214 B4X H87 H87 H 0 1 N N N ? ? ? 5.329 -1.845 -1.174 H87 B4X 215 B4X H88 H88 H 0 1 N N N ? ? ? 6.680 -0.010 -0.279 H88 B4X 216 B4X H89 H89 H 0 1 N N N ? ? ? 5.760 -0.757 1.049 H89 B4X 217 B4X H90 H90 H 0 1 N N N ? ? ? 8.353 0.776 1.324 H90 B4X 218 B4X H91 H91 H 0 1 N N N ? ? ? 7.433 0.029 2.651 H91 B4X 219 B4X H92 H92 H 0 1 N N N ? ? ? 9.783 0.217 3.312 H92 B4X 220 B4X H93 H93 H 0 1 N N N ? ? ? 9.380 -1.501 3.075 H93 B4X 221 B4X HA1 HA1 H 0 1 N N N ? ? ? 12.137 -0.272 2.858 HA1 B4X 222 B4X HA2 HA2 H 0 1 N N N ? ? ? 11.734 -1.990 2.621 HA2 B4X 223 B4X HB1 HB1 H 0 1 N N N ? ? ? 13.788 -1.472 1.393 HB1 B4X 224 B4X HB2 HB2 H 0 1 N N N ? ? ? 12.477 -1.784 0.230 HB2 B4X 225 B4X HC1 HC1 H 0 1 N N N ? ? ? 14.948 -0.113 -0.279 HC1 B4X 226 B4X HC2 HC2 H 0 1 N N N ? ? ? 13.637 -0.425 -1.442 HC2 B4X 227 B4X HD1 HD1 H 0 1 N N N ? ? ? 14.754 1.670 -2.037 HD1 B4X 228 B4X HD2 HD2 H 0 1 N N N ? ? ? 13.117 2.033 -1.441 HD2 B4X 229 B4X HE1 HE1 H 0 1 N N N ? ? ? 15.485 3.915 -1.396 HE1 B4X 230 B4X HE2 HE2 H 0 1 N N N ? ? ? 13.848 4.278 -0.799 HE2 B4X 231 B4X HF1 HF1 H 0 1 N N N ? ? ? 15.458 5.711 0.361 HF1 B4X 232 B4X HF2 HF2 H 0 1 N N N ? ? ? 14.798 4.526 1.513 HF2 B4X 233 B4X HG1 HG1 H 0 1 N N N ? ? ? 17.473 5.922 1.733 HG1 B4X 234 B4X HG2 HG2 H 0 1 N N N ? ? ? 16.813 4.737 2.885 HG2 B4X 235 B4X HH1 HH1 H 0 1 N N N ? ? ? 19.256 4.731 3.043 HH1 B4X 236 B4X HH2 HH2 H 0 1 N N N ? ? ? 18.716 3.198 2.318 HH2 B4X 237 B4X HI1 HI1 H 0 1 N N N ? ? ? 21.430 4.484 1.948 HI1 B4X 238 B4X HI2 HI2 H 0 1 N N N ? ? ? 20.890 2.951 1.223 HI2 B4X 239 B4X HJ1 HJ1 H 0 1 N N N ? ? ? 22.664 3.911 -0.164 HJ1 B4X 240 B4X HJ2 HJ2 H 0 1 N N N ? ? ? 21.123 3.998 -1.048 HJ2 B4X 241 B4X HK1 HK1 H 0 1 N N N ? ? ? 23.521 5.794 -1.469 HK1 B4X 242 B4X HK2 HK2 H 0 1 N N N ? ? ? 21.979 5.881 -2.354 HK2 B4X 243 B4X HL1 HL1 H 0 1 N N N ? ? ? 23.061 8.076 -2.414 HL1 B4X 244 B4X HL2 HL2 H 0 1 N N N ? ? ? 21.610 8.171 -1.388 HL2 B4X 245 B4X HM1 HM1 H 0 1 N N N ? ? ? 24.036 9.969 -1.209 HM1 B4X 246 B4X HM2 HM2 H 0 1 N N N ? ? ? 22.585 10.064 -0.183 HM2 B4X 247 B4X HN1 HN1 H 0 1 N N N ? ? ? 24.482 11.034 1.023 HN1 B4X 248 B4X HN2 HN2 H 0 1 N N N ? ? ? 24.013 9.506 1.807 HN2 B4X 249 B4X HO1 HO1 H 0 1 N N N ? ? ? 26.749 10.794 1.911 HO1 B4X 250 B4X HO2 HO2 H 0 1 N N N ? ? ? 26.281 9.266 2.694 HO2 B4X 251 B4X HP1 HP1 H 0 1 N N N ? ? ? 28.698 9.259 2.306 HP1 B4X 252 B4X HP2 HP2 H 0 1 N N N ? ? ? 27.932 8.065 1.230 HP2 B4X 253 B4X HQ1 HQ1 H 0 1 N N N ? ? ? 30.575 9.458 0.749 HQ1 B4X 254 B4X HQ2 HQ2 H 0 1 N N N ? ? ? 29.809 8.265 -0.327 HQ2 B4X 255 B4X HR1 HR1 H 0 1 N N N ? ? ? 31.302 9.689 -1.644 HR1 B4X 256 B4X HR2 HR2 H 0 1 N N N ? ? ? 29.616 10.047 -2.087 HR2 B4X 257 B4X HS1 HS1 H 0 1 N N N ? ? ? 31.137 13.327 -1.646 HS1 B4X 258 B4X HS2 HS2 H 0 1 N N N ? ? ? 31.969 11.929 -2.368 HS2 B4X 259 B4X HS3 HS3 H 0 1 N N N ? ? ? 30.282 12.287 -2.811 HS3 B4X 260 # 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 B4X C28 C29 SING N N 1 B4X C28 O8 SING N N 2 B4X C8 C9 SING N N 3 B4X C8 C7 SING N N 4 B4X O10 S2 DOUB N N 5 B4X C9 C10 DOUB Y N 6 B4X C9 C26 SING Y N 7 B4X C10 C11 SING Y N 8 B4X O11 S2 DOUB N N 9 B4X O8 C26 SING N N 10 B4X C26 C13 DOUB Y N 11 B4X C11 S2 SING N N 12 B4X C11 C12 DOUB Y N 13 B4X C6 C7 DOUB Y N 14 B4X C6 C5 SING Y N 15 B4X C7 C27 SING Y N 16 B4X S2 O9 SING N N 17 B4X O13 S3 DOUB N N 18 B4X C13 C12 SING Y N 19 B4X C13 C14 SING N N 20 B4X O15 S3 DOUB N N 21 B4X C14 C15 SING N N 22 B4X S3 C5 SING N N 23 B4X S3 O14 SING N N 24 B4X C5 C4 DOUB Y N 25 B4X C27 O12 SING N N 26 B4X C27 C3 DOUB Y N 27 B4X C4 C3 SING Y N 28 B4X C15 C25 DOUB Y N 29 B4X C15 C16 SING Y N 30 B4X O4 C25 SING N N 31 B4X C3 C2 SING N N 32 B4X C25 C19 SING Y N 33 B4X C16 C17 DOUB Y N 34 B4X O31 C32 SING N N 35 B4X O31 C SING N N 36 B4X C2 C1 SING N N 37 B4X C33 C32 SING N N 38 B4X C C1 DOUB Y N 39 B4X C C21 SING Y N 40 B4X C1 C24 SING Y N 41 B4X C19 C18 DOUB Y N 42 B4X C19 C20 SING N N 43 B4X C17 C18 SING Y N 44 B4X C17 S1 SING N N 45 B4X O6 S1 DOUB N N 46 B4X C20 C21 SING N N 47 B4X C21 C22 DOUB Y N 48 B4X S1 O7 DOUB N N 49 B4X S1 O5 SING N N 50 B4X C24 C23 DOUB Y N 51 B4X C22 C23 SING Y N 52 B4X C23 S SING N N 53 B4X O3 S DOUB N N 54 B4X S O1 DOUB N N 55 B4X S O2 SING N N 56 B4X C2 H1 SING N N 57 B4X C2 H2 SING N N 58 B4X C12 H3 SING N N 59 B4X C14 H4 SING N N 60 B4X C14 H5 SING N N 61 B4X C16 H6 SING N N 62 B4X C18 H7 SING N N 63 B4X C20 H8 SING N N 64 B4X C20 H9 SING N N 65 B4X C22 H10 SING N N 66 B4X C24 H11 SING N N 67 B4X C28 H12 SING N N 68 B4X C28 H13 SING N N 69 B4X C29 H14 SING N N 70 B4X C29 H15 SING N N 71 B4X O12 H17 SING N N 72 B4X C4 H18 SING N N 73 B4X O4 H19 SING N N 74 B4X C10 H20 SING N N 75 B4X C8 H21 SING N N 76 B4X C8 H22 SING N N 77 B4X C6 H23 SING N N 78 B4X C32 H24 SING N N 79 B4X C32 H25 SING N N 80 B4X C33 H26 SING N N 81 B4X C33 H27 SING N N 82 B4X O2 H29 SING N N 83 B4X O5 H30 SING N N 84 B4X O9 H31 SING N N 85 B4X O14 H32 SING N N 86 B4X C29 O16 SING N N 87 B4X O16 C31 SING N N 88 B4X C31 C34 SING N N 89 B4X C34 O17 SING N N 90 B4X O17 C30 SING N N 91 B4X C30 C35 SING N N 92 B4X C35 O18 SING N N 93 B4X O18 C36 SING N N 94 B4X C36 C37 SING N N 95 B4X C37 O19 SING N N 96 B4X O19 C38 SING N N 97 B4X C38 C39 SING N N 98 B4X C39 O20 SING N N 99 B4X O20 C40 SING N N 100 B4X C40 C41 SING N N 101 B4X C41 O21 SING N N 102 B4X O21 C42 SING N N 103 B4X C42 C43 SING N N 104 B4X C43 O22 SING N N 105 B4X O22 C44 SING N N 106 B4X C44 C45 SING N N 107 B4X C45 O23 SING N N 108 B4X O23 C46 SING N N 109 B4X C46 C47 SING N N 110 B4X C47 O24 SING N N 111 B4X O24 C48 SING N N 112 B4X C48 C49 SING N N 113 B4X C49 O25 SING N N 114 B4X O25 C50 SING N N 115 B4X C50 C51 SING N N 116 B4X C51 O26 SING N N 117 B4X O26 C52 SING N N 118 B4X C52 C53 SING N N 119 B4X C53 O27 SING N N 120 B4X O27 C54 SING N N 121 B4X C54 C55 SING N N 122 B4X C55 O28 SING N N 123 B4X O28 C56 SING N N 124 B4X C33 O29 SING N N 125 B4X O29 C58 SING N N 126 B4X C58 C59 SING N N 127 B4X C59 O30 SING N N 128 B4X O30 C61 SING N N 129 B4X C61 C62 SING N N 130 B4X C62 O32 SING N N 131 B4X O32 C64 SING N N 132 B4X C64 C65 SING N N 133 B4X C65 O33 SING N N 134 B4X O33 C67 SING N N 135 B4X C67 C68 SING N N 136 B4X C68 O34 SING N N 137 B4X O34 C70 SING N N 138 B4X C70 C71 SING N N 139 B4X C71 O35 SING N N 140 B4X O35 C73 SING N N 141 B4X C73 C74 SING N N 142 B4X C74 O36 SING N N 143 B4X O36 C76 SING N N 144 B4X C76 C77 SING N N 145 B4X C77 O37 SING N N 146 B4X O37 C79 SING N N 147 B4X C79 C80 SING N N 148 B4X C80 O38 SING N N 149 B4X O38 C57 SING N N 150 B4X C57 C60 SING N N 151 B4X C60 O39 SING N N 152 B4X O39 C66 SING N N 153 B4X C66 C69 SING N N 154 B4X C69 O40 SING N N 155 B4X O40 C75 SING N N 156 B4X C75 C78 SING N N 157 B4X C78 O41 SING N N 158 B4X O41 C82 SING N N 159 B4X C82 C83 SING N N 160 B4X C83 O42 SING N N 161 B4X O42 C85 SING N N 162 B4X C31 H16 SING N N 163 B4X C31 H28 SING N N 164 B4X C34 H33 SING N N 165 B4X C34 H34 SING N N 166 B4X C30 H35 SING N N 167 B4X C30 H36 SING N N 168 B4X C35 H37 SING N N 169 B4X C35 H38 SING N N 170 B4X C36 H39 SING N N 171 B4X C36 H40 SING N N 172 B4X C37 H41 SING N N 173 B4X C37 H42 SING N N 174 B4X C38 H43 SING N N 175 B4X C38 H44 SING N N 176 B4X C39 H45 SING N N 177 B4X C39 H46 SING N N 178 B4X C40 H47 SING N N 179 B4X C40 H48 SING N N 180 B4X C41 H49 SING N N 181 B4X C41 H50 SING N N 182 B4X C42 H51 SING N N 183 B4X C42 H52 SING N N 184 B4X C43 H53 SING N N 185 B4X C43 H54 SING N N 186 B4X C44 H55 SING N N 187 B4X C44 H56 SING N N 188 B4X C45 H57 SING N N 189 B4X C45 H58 SING N N 190 B4X C46 H59 SING N N 191 B4X C46 H60 SING N N 192 B4X C47 H61 SING N N 193 B4X C47 H62 SING N N 194 B4X C48 H63 SING N N 195 B4X C48 H64 SING N N 196 B4X C49 H65 SING N N 197 B4X C49 H66 SING N N 198 B4X C50 H67 SING N N 199 B4X C50 H68 SING N N 200 B4X C51 H69 SING N N 201 B4X C51 H70 SING N N 202 B4X C52 H71 SING N N 203 B4X C52 H72 SING N N 204 B4X C53 H73 SING N N 205 B4X C53 H74 SING N N 206 B4X C54 H75 SING N N 207 B4X C54 H76 SING N N 208 B4X C55 H77 SING N N 209 B4X C55 H78 SING N N 210 B4X C56 H79 SING N N 211 B4X C56 H80 SING N N 212 B4X C56 H81 SING N N 213 B4X C58 H82 SING N N 214 B4X C58 H83 SING N N 215 B4X C59 H84 SING N N 216 B4X C59 H85 SING N N 217 B4X C61 H86 SING N N 218 B4X C61 H87 SING N N 219 B4X C62 H88 SING N N 220 B4X C62 H89 SING N N 221 B4X C64 H90 SING N N 222 B4X C64 H91 SING N N 223 B4X C65 H92 SING N N 224 B4X C65 H93 SING N N 225 B4X C67 HA1 SING N N 226 B4X C67 HA2 SING N N 227 B4X C68 HB1 SING N N 228 B4X C68 HB2 SING N N 229 B4X C70 HC1 SING N N 230 B4X C70 HC2 SING N N 231 B4X C71 HD1 SING N N 232 B4X C71 HD2 SING N N 233 B4X C73 HE1 SING N N 234 B4X C73 HE2 SING N N 235 B4X C74 HF1 SING N N 236 B4X C74 HF2 SING N N 237 B4X C76 HG1 SING N N 238 B4X C76 HG2 SING N N 239 B4X C77 HH1 SING N N 240 B4X C77 HH2 SING N N 241 B4X C79 HI1 SING N N 242 B4X C79 HI2 SING N N 243 B4X C80 HJ1 SING N N 244 B4X C80 HJ2 SING N N 245 B4X C57 HK1 SING N N 246 B4X C57 HK2 SING N N 247 B4X C60 HL1 SING N N 248 B4X C60 HL2 SING N N 249 B4X C66 HM1 SING N N 250 B4X C66 HM2 SING N N 251 B4X C69 HN1 SING N N 252 B4X C69 HN2 SING N N 253 B4X C75 HO1 SING N N 254 B4X C75 HO2 SING N N 255 B4X C78 HP1 SING N N 256 B4X C78 HP2 SING N N 257 B4X C82 HQ1 SING N N 258 B4X C82 HQ2 SING N N 259 B4X C83 HR1 SING N N 260 B4X C83 HR2 SING N N 261 B4X C85 HS1 SING N N 262 B4X C85 HS2 SING N N 263 B4X C85 HS3 SING N N 264 # 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 B4X InChI InChI 1.03 ;InChI=1S/C82H132O42S4/c1-97-3-5-99-7-9-101-11-13-103-15-17-105-19-21-107-23-25-109-27-29-111-31-33-113-35-37-115-39-41-117-43-45-119-47-49-121-51-53-123-81-71-55-67-59-75(125(85,86)87)61-69(79(67)83)57-73-65-78(128(94,95)96)66-74(58-70-62-76(126(88,89)90)60-68(80(70)84)56-72(81)64-77(63-71)127(91,92)93)82(73)124-54-52-122-50-48-120-46-44-118-42-40-116-38-36-114-34-32-112-30-28-110-26-24-108-22-20-106-18-16-104-14-12-102-10-8-100-6-4-98-2/h59-66,83-84H,3-58H2,1-2H3,(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96) ; B4X InChIKey InChI 1.03 MKSFWBWWAOGRDH-UHFFFAOYSA-N B4X SMILES_CANONICAL CACTVS 3.385 "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[S](O)(=O)=O)c3O)[S](O)(=O)=O" B4X SMILES CACTVS 3.385 "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)[S](O)(=O)=O)c3O)[S](O)(=O)=O" B4X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2cc(cc1Cc3cc(cc(c3O)Cc4cc(cc(c4OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O" B4X SMILES "OpenEye OEToolkits" 1.7.6 "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1c2cc(cc1Cc3cc(cc(c3O)Cc4cc(cc(c4OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B4X "Create component" 2017-09-14 RCSB B4X "Initial release" 2018-10-10 RCSB #