data_GXB # _chem_comp.id GXB _chem_comp.name "Sialylated precision glycomacromolecule" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C92 H141 N21 O37" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-15 _chem_comp.pdbx_modified_date 2025-04-14 _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 2133.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GXB _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 6HKV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 GXB CAE C1 C 0 1 N N R N N N -38.501 -23.759 -13.765 30.073 -5.513 2.111 CAE GXB 1 GXB CAH C2 C 0 1 N N R N N N -39.081 -22.341 -13.697 31.239 -4.815 2.813 CAH GXB 2 GXB CAJ C3 C 0 1 N N N N N N -40.383 -20.582 -14.936 33.422 -3.648 2.473 CAJ GXB 3 GXB OAL O1 O 0 1 N N N N N N -40.499 -26.736 -13.577 27.970 -4.259 -0.578 OAL GXB 4 GXB N26 N1 N 0 1 Y N N N N N -44.531 -27.006 -12.206 26.330 -1.370 -3.025 N26 GXB 5 GXB C27 C4 C 0 1 Y N N N N N -43.573 -26.195 -12.611 26.886 -2.448 -2.426 C27 GXB 6 GXB CAG C5 C 0 1 N N N N N N -34.290 -21.901 -12.745 29.584 -7.863 6.356 CAG GXB 7 GXB CAF C6 C 0 1 N N N N N N -35.446 -22.744 -12.184 29.017 -6.892 5.352 CAF GXB 8 GXB OAF O2 O 0 1 N N N N N N -35.626 -22.893 -11.123 28.083 -6.181 5.657 OAF GXB 9 GXB NAD NAD N 0 1 N N N N N N -36.219 -23.292 -13.156 29.548 -6.815 4.116 NAD GXB 10 GXB CAD C7 C 0 1 N N R N N N -37.383 -24.134 -12.846 28.997 -5.871 3.140 CAD GXB 11 GXB CAC C8 C 0 1 N N S N N N -36.988 -25.532 -13.155 27.808 -6.514 2.421 CAC GXB 12 GXB CAB C9 C 0 1 N N N N N N -38.099 -26.484 -13.145 27.290 -5.549 1.350 CAB GXB 13 GXB CAA C10 C 0 1 N N R N N N -39.316 -26.052 -13.953 28.431 -5.203 0.390 CAA GXB 14 GXB OAA O3 O 0 1 N N N N N N -39.564 -24.687 -13.609 29.517 -4.638 1.128 OAA GXB 15 GXB CAI C11 C 0 1 N N R N N N -40.266 -22.067 -14.613 32.256 -4.346 1.771 CAI GXB 16 GXB OAJ O4 O 0 1 N N N N N N -39.549 -20.363 -16.090 34.313 -3.108 1.495 OAJ GXB 17 GXB OAI O5 O 0 1 N N N N N N -40.097 -22.732 -15.876 32.744 -5.473 1.041 OAI GXB 18 GXB OAH O6 O 0 1 N N N N N N -39.451 -22.065 -12.403 30.750 -3.688 3.544 OAH GXB 19 GXB CAK C12 C 0 1 N N N N N N -39.068 -26.104 -15.419 28.896 -6.455 -0.309 CAK GXB 20 GXB OAM O7 O 0 1 N N N N N N -39.416 -25.267 -16.208 28.903 -6.505 -1.516 OAM GXB 21 GXB OAK O8 O 0 1 N N N N N N -38.505 -27.008 -15.899 29.303 -7.513 0.409 OAK GXB 22 GXB OAC O9 O 0 1 N N N N N N -36.047 -25.984 -12.208 26.768 -6.785 3.364 OAC GXB 23 GXB CAL C13 C 0 1 N N N N N N -41.608 -26.617 -14.425 27.546 -3.014 -0.020 CAL GXB 24 GXB C23 C14 C 0 1 Y N N N N N -42.831 -26.966 -13.567 26.988 -2.138 -1.112 C23 GXB 25 GXB N24 N3 N 0 1 Y N N N N N -43.424 -28.115 -13.619 26.495 -0.902 -0.974 N24 GXB 26 GXB N25 N21 N 0 1 Y N N N N N -44.419 -28.120 -12.810 26.119 -0.473 -2.127 N25 GXB 27 GXB H1 H1 H 0 1 N N N N N N -38.113 -23.877 -14.788 30.431 -6.422 1.628 H1 GXB 28 GXB H2 H2 H 0 1 N N N N N N -38.277 -21.651 -13.994 31.719 -5.513 3.500 H2 GXB 29 GXB H3 H3 H 0 1 N N N N N N -40.030 -19.977 -14.088 33.039 -2.843 3.101 H3 GXB 30 GXB H4 H4 H 0 1 N N N N N N -41.427 -20.321 -15.163 33.956 -4.369 3.093 H4 GXB 31 GXB H6 H6 H 0 1 N N N N N N -43.389 -25.179 -12.294 27.188 -3.370 -2.901 H6 GXB 32 GXB H7 H7 H 0 1 N N N N N N -33.698 -21.490 -11.914 29.065 -8.818 6.271 H7 GXB 33 GXB H8 H8 H 0 1 N N N N N N -33.647 -22.533 -13.375 30.646 -8.009 6.161 H8 GXB 34 GXB H9 H9 H 0 1 N N N N N N -34.697 -21.076 -13.348 29.450 -7.465 7.362 H9 GXB 35 GXB H11 H11 H 0 1 N N N N N N -37.685 -24.030 -11.793 28.669 -4.967 3.653 H11 GXB 36 GXB H12 H12 H 0 1 N N N N N N -36.529 -25.545 -14.154 28.126 -7.444 1.950 H12 GXB 37 GXB H13 H13 H 0 1 N N N N N N -38.415 -26.630 -12.102 26.478 -6.021 0.796 H13 GXB 38 GXB H14 H14 H 0 1 N N N N N N -37.736 -27.438 -13.556 26.925 -4.639 1.826 H14 GXB 39 GXB H15 H15 H 0 1 N N N N N N -41.190 -22.405 -14.121 31.776 -3.648 1.084 H15 GXB 40 GXB H16 H16 H 0 1 N N N N N N -39.584 -19.446 -16.337 35.078 -2.650 1.870 H16 GXB 41 GXB H17 H17 H 0 1 N N N N N N -39.852 -23.638 -15.727 33.185 -6.136 1.589 H17 GXB 42 GXB H18 H18 H 0 1 N N N N N N -38.719 -22.232 -11.821 30.101 -3.912 4.224 H18 GXB 43 GXB H19 H19 H 0 1 N N N N N N -38.443 -26.880 -16.838 29.592 -8.293 -0.084 H19 GXB 44 GXB H20 H20 H 0 1 N N N N N N -35.308 -25.388 -12.186 25.980 -7.187 2.975 H20 GXB 45 GXB H21 H21 H 0 1 N N N N N N -41.689 -25.589 -14.807 26.777 -3.195 0.730 H21 GXB 46 GXB H22 H22 H 0 1 N N N N N N -41.521 -27.316 -15.270 28.397 -2.516 0.445 H22 GXB 47 GXB C1 C15 C 0 1 N N N N N N ? ? ? 26.026 -1.243 -4.453 C1 GXB 48 GXB C2 C16 C 0 1 Y N N N N N ? ? ? 24.570 -0.892 -4.627 C2 GXB 49 GXB C3 C17 C 0 1 Y N N N N N ? ? ? 24.181 0.435 -4.662 C3 GXB 50 GXB C4 C18 C 0 1 Y N N N N N ? ? ? 23.631 -1.899 -4.758 C4 GXB 51 GXB C5 C19 C 0 1 Y N N N N N ? ? ? 22.297 -1.585 -4.918 C5 GXB 52 GXB C6 C20 C 0 1 Y N N N N N ? ? ? 22.850 0.762 -4.821 C6 GXB 53 GXB C7 C21 C 0 1 Y N N N N N ? ? ? 21.896 -0.249 -4.948 C7 GXB 54 GXB C8 C22 C 0 1 N N N N N N ? ? ? 20.469 0.095 -5.119 C8 GXB 55 GXB N1 N4 N 0 1 N N N N N N ? ? ? 19.894 1.010 -4.313 N1 GXB 56 GXB O1 O11 O 0 1 N N N N N N ? ? ? 19.812 -0.448 -5.986 O1 GXB 57 GXB C15 C23 C 0 1 N N N N N N ? ? ? 18.451 1.248 -4.387 C15 GXB 58 GXB C16 C24 C 0 1 N N N N N N ? ? ? 20.714 1.767 -3.364 C16 GXB 59 GXB C9 C25 C 0 1 N N N N N N ? ? ? 21.086 3.119 -3.975 C9 GXB 60 GXB N2 N2 N 0 1 N N N N N N ? ? ? 22.006 3.824 -3.079 N2 GXB 61 GXB C18 C26 C 0 1 N N N N N N ? ? ? 22.471 5.044 -3.414 C18 GXB 62 GXB C19 C27 C 0 1 N N N N N N ? ? ? 23.417 5.769 -2.492 C19 GXB 63 GXB O2 O12 O 0 1 N N N N N N ? ? ? 22.127 5.558 -4.457 O2 GXB 64 GXB C21 C28 C 0 1 N N N N N N ? ? ? 23.789 7.121 -3.104 C21 GXB 65 GXB C24 C29 C 0 1 N N N N N N ? ? ? 24.735 7.846 -2.182 C24 GXB 66 GXB O3 O13 O 0 1 N N N N N N ? ? ? 25.079 7.332 -1.139 O3 GXB 67 GXB N3 N6 N 0 1 N N N N N N ? ? ? 25.200 9.066 -2.517 N3 GXB 68 GXB C14 C30 C 0 1 N N N N N N ? ? ? 17.729 0.315 -3.414 C14 GXB 69 GXB N4 N7 N 0 1 N N N N N N ? ? ? 16.286 0.553 -3.487 N4 GXB 70 GXB C25 C31 C 0 1 N N N N N N ? ? ? 15.444 -0.161 -2.713 C25 GXB 71 GXB C26 C32 C 0 1 N N N N N N ? ? ? 13.959 0.084 -2.789 C26 GXB 72 GXB C28 C33 C 0 1 N N N N N N ? ? ? 13.238 -0.850 -1.815 C28 GXB 73 GXB C29 C34 C 0 1 N N N N N N ? ? ? 11.753 -0.604 -1.891 C29 GXB 74 GXB N5 N5 N 0 1 N N N N N N ? ? ? 10.912 -1.318 -1.117 N5 GXB 75 GXB C31 C35 C 0 1 N N N N N N ? ? ? 9.468 -1.079 -1.191 C31 GXB 76 GXB C32 C36 C 0 1 N N N N N N ? ? ? 8.747 -2.013 -0.217 C32 GXB 77 GXB O6 O14 O 0 1 N N N N N N ? ? ? 9.116 -1.683 1.123 O6 GXB 78 GXB C34 C37 C 0 1 N N N N N N ? ? ? 8.494 -2.500 2.116 C34 GXB 79 GXB C35 C38 C 0 1 N N N N N N ? ? ? 8.960 -2.059 3.505 C35 GXB 80 GXB O15 O15 O 0 1 N N N N N N ? ? ? 8.497 -0.732 3.764 O15 GXB 81 GXB C37 C81 C 0 1 N N N N N N ? ? ? 8.880 -0.221 5.042 C37 GXB 82 GXB C38 C40 C 0 1 N N N N N N ? ? ? 8.333 1.198 5.209 C38 GXB 83 GXB N6 N9 N 0 1 N N N N N N ? ? ? 6.869 1.157 5.231 N6 GXB 84 GXB C40 C82 C 0 1 N N N N N N ? ? ? 6.165 2.298 5.370 C40 GXB 85 GXB C41 C42 C 0 1 N N N N N N ? ? ? 4.659 2.257 5.392 C41 GXB 86 GXB C42 C43 C 0 1 N N N N N N ? ? ? 4.112 3.676 5.560 C42 GXB 87 GXB C43 C44 C 0 1 N N N N N N ? ? ? 2.605 3.634 5.582 C43 GXB 88 GXB N7 N10 N 0 1 N N N N N N ? ? ? 1.902 4.775 5.721 N7 GXB 89 GXB C45 C45 C 0 1 N N N N N N ? ? ? 0.437 4.734 5.743 C45 GXB 90 GXB C20 C85 C 0 1 N N N N N N ? ? ? -0.110 6.153 5.910 C20 GXB 91 GXB O9 O16 O 0 1 N N N N N N ? ? ? 0.230 6.933 4.762 O9 GXB 92 GXB C39 C47 C 0 1 N N N N N N ? ? ? -0.237 8.283 4.817 C39 GXB 93 GXB C44 C97 C 0 1 N N N N N N ? ? ? 0.182 9.019 3.543 C44 GXB 94 GXB O10 O10 O 0 1 N N N N N N ? ? ? -0.478 8.437 2.417 O10 GXB 95 GXB C47 C49 C 0 1 N N N N N N ? ? ? -0.155 9.055 1.170 C47 GXB 96 GXB C48 C50 C 0 1 N N N N N N ? ? ? -0.914 8.354 0.041 C48 GXB 97 GXB N8 N8 N 0 1 N N N N N N ? ? ? -2.353 8.565 0.216 N8 GXB 98 GXB C50 C86 C 0 1 N N N N N N ? ? ? -3.224 8.035 -0.665 C50 GXB 99 GXB C51 C51 C 0 1 N N N N N N ? ? ? -4.704 8.252 -0.485 C51 GXB 100 GXB C52 C52 C 0 1 N N N N N N ? ? ? -5.463 7.551 -1.614 C52 GXB 101 GXB C53 C53 C 0 1 N N N N N N ? ? ? -6.944 7.768 -1.434 C53 GXB 102 GXB N9 N12 N 0 1 N N N N N N ? ? ? -7.814 7.238 -2.315 N9 GXB 103 GXB C55 C55 C 0 1 N N N N N N ? ? ? -9.254 7.449 -2.140 C55 GXB 104 GXB C56 C56 C 0 1 N N N N N N ? ? ? -10.013 6.748 -3.269 C56 GXB 105 GXB O13 O17 O 0 1 N N N N N N ? ? ? -9.822 5.336 -3.166 O13 GXB 106 GXB C58 C58 C 0 1 N N N N N N ? ? ? -10.493 4.583 -4.178 C58 GXB 107 GXB C59 C59 C 0 1 N N N N N N ? ? ? -10.220 3.092 -3.971 C59 GXB 108 GXB O17 O19 O 0 1 N N N N N N ? ? ? -10.803 2.669 -2.737 O17 GXB 109 GXB C61 C83 C 0 1 N N N N N N ? ? ? -10.605 1.284 -2.445 C61 GXB 110 GXB C62 C62 C 0 1 N N N N N N ? ? ? -11.267 0.944 -1.108 C62 GXB 111 GXB N10 N13 N 0 1 N N N N N N ? ? ? -12.717 1.112 -1.225 N10 GXB 112 GXB C49 C61 C 0 1 N N N N N N ? ? ? -13.512 0.867 -0.164 C49 GXB 113 GXB C54 C54 C 0 1 N N N N N N ? ? ? -15.004 1.039 -0.285 C54 GXB 114 GXB C63 C63 C 0 1 N N N N N N ? ? ? -15.666 0.700 1.052 C63 GXB 115 GXB C64 C64 C 0 1 N N N N N N ? ? ? -17.159 0.872 0.932 C64 GXB 116 GXB N11 N11 N 0 1 N N N N N N ? ? ? -17.953 0.627 1.993 N11 GXB 117 GXB C66 C66 C 0 1 N N N N N N ? ? ? -19.404 0.795 1.876 C66 GXB 118 GXB C67 C67 C 0 1 N N N N N N ? ? ? -20.066 0.455 3.212 C67 GXB 119 GXB N12 N15 N 0 1 N N N N N N ? ? ? -21.516 0.623 3.095 N12 GXB 120 GXB C69 C69 C 0 1 N N N N N N ? ? ? -22.286 -0.413 2.708 C69 GXB 121 GXB C70 C70 C 0 1 N N N N N N ? ? ? -22.131 1.918 3.400 C70 GXB 122 GXB C71 C84 C 0 1 N N N N N N ? ? ? -21.929 2.868 2.218 C71 GXB 123 GXB N13 N16 N 0 1 N N N N N N ? ? ? -22.689 4.100 2.447 N13 GXB 124 GXB C74 C74 C 0 1 N N N N N N ? ? ? -22.661 5.089 1.531 C74 GXB 125 GXB O4 O20 O 0 1 N N N N N N ? ? ? 15.882 -1.000 -1.955 O4 GXB 126 GXB O5 O21 O 0 1 N N N N N N ? ? ? 11.315 0.235 -2.649 O5 GXB 127 GXB O7 O31 O 0 1 N N N N N N ? ? ? 6.744 3.359 5.477 O7 GXB 128 GXB O8 O23 O 0 1 N N N N N N ? ? ? 2.026 2.574 5.475 O8 GXB 129 GXB O11 O24 O 0 1 N N N N N N ? ? ? -2.816 7.385 -1.604 O11 GXB 130 GXB O12 O25 O 0 1 N N N N N N ? ? ? -7.351 8.419 -0.495 O12 GXB 131 GXB O22 O26 O 0 1 N N N N N N ? ? ? -13.026 0.507 0.887 O22 GXB 132 GXB O23 O27 O 0 1 N N N N N N ? ? ? -17.645 1.232 -0.120 O23 GXB 133 GXB O24 O28 O 0 1 N N N N N N ? ? ? -22.007 4.959 0.518 O24 GXB 134 GXB C33 C71 C 0 1 N N N N N N ? ? ? -23.442 6.356 1.766 C33 GXB 135 GXB C30 C73 C 0 1 Y N N N N N ? ? ? -23.740 -0.226 2.522 C30 GXB 136 GXB O14 O29 O 0 1 N N N N N N ? ? ? -21.784 -1.503 2.512 O14 GXB 137 GXB C57 C57 C 0 1 Y N N N N N ? ? ? -24.635 -1.205 2.956 C57 GXB 138 GXB C60 C60 C 0 1 Y N N N N N ? ? ? -24.225 0.934 1.915 C60 GXB 139 GXB C65 C65 C 0 1 Y N N N N N ? ? ? -25.583 1.104 1.744 C65 GXB 140 GXB C68 C68 C 0 1 Y N N N N N ? ? ? -25.991 -1.023 2.779 C68 GXB 141 GXB C72 C72 C 0 1 Y N N N N N ? ? ? -26.465 0.127 2.173 C72 GXB 142 GXB N14 N14 N 0 1 Y N N N N N ? ? ? -28.349 -0.232 0.687 N14 GXB 143 GXB N15 N18 N 0 1 Y N N N N N ? ? ? -27.844 0.082 -0.455 N15 GXB 144 GXB C76 C76 C 0 1 Y N N N N N ? ? ? -29.311 -1.162 0.484 C76 GXB 145 GXB N16 N19 N 0 1 Y N N N N N ? ? ? -28.417 -0.587 -1.393 N16 GXB 146 GXB C78 C78 C 0 1 Y N N N N N ? ? ? -29.347 -1.383 -0.851 C78 GXB 147 GXB CBL CBL C 0 1 N N N N N N ? ? ? -30.254 -2.337 -1.584 CBL GXB 148 GXB OBL OBL O 0 1 N N N N N N ? ? ? -31.102 -3.002 -0.645 OBL GXB 149 GXB CBA CBA C 0 1 N N N N N N ? ? ? -32.075 -3.859 -1.247 CBA GXB 150 GXB OBA OBA O 0 1 N N N N N N ? ? ? -31.424 -4.765 -2.141 OBA GXB 151 GXB CBB CBB C 0 1 N N N N N N ? ? ? -32.800 -4.653 -0.157 CBB GXB 152 GXB CBK CBK C 0 1 N N N N N N ? ? ? -33.073 -3.028 -2.011 CBK GXB 153 GXB OBK OBK O 0 1 N N N N N N ? ? ? -34.086 -3.624 -2.660 OBK GXB 154 GXB OBM OBM O 0 1 N N N N N N ? ? ? -32.961 -1.826 -2.041 OBM GXB 155 GXB CBE CBE C 0 1 N N N N N N ? ? ? -30.434 -5.587 -1.520 CBE GXB 156 GXB CBC CBC C 0 1 N N N N N N ? ? ? -31.788 -5.540 0.576 CBC GXB 157 GXB CBD CBD C 0 1 N N N N N N ? ? ? -31.093 -6.450 -0.441 CBD GXB 158 GXB OBC OBC O 0 1 N N N N N N ? ? ? -30.816 -4.720 1.226 OBC GXB 159 GXB NBD NBD N 0 1 N N N N N N ? ? ? -32.081 -7.338 -1.060 NBD GXB 160 GXB CBF CBF C 0 1 N N N N N N ? ? ? -32.417 -8.496 -0.458 CBF GXB 161 GXB CBG CBG C 0 1 N N N N N N ? ? ? -33.433 -9.409 -1.094 CBG GXB 162 GXB OBF OBF O 0 1 N N N N N N ? ? ? -31.902 -8.803 0.596 OBF GXB 163 GXB CBH CBH C 0 1 N N N N N N ? ? ? -29.788 -6.490 -2.573 CBH GXB 164 GXB CBI CBI C 0 1 N N N N N N ? ? ? -29.131 -5.627 -3.652 CBI GXB 165 GXB OBH OBH O 0 1 N N N N N N ? ? ? -28.798 -7.312 -1.952 OBH GXB 166 GXB CBJ CBJ C 0 1 N N N N N N ? ? ? -28.485 -6.531 -4.704 CBJ GXB 167 GXB OBI OBI O 0 1 N N N N N N ? ? ? -30.121 -4.805 -4.273 OBI GXB 168 GXB OBJ OBJ O 0 1 N N N N N N ? ? ? -27.773 -5.728 -5.648 OBJ GXB 169 GXB H5 H5 H 0 1 N N N N N N ? ? ? 26.643 -0.457 -4.887 H5 GXB 170 GXB H10 H10 H 0 1 N N N N N N ? ? ? 26.235 -2.188 -4.954 H10 GXB 171 GXB H23 H23 H 0 1 N N N N N N ? ? ? 24.920 1.216 -4.564 H23 GXB 172 GXB H24 H24 H 0 1 N N N N N N ? ? ? 23.942 -2.933 -4.735 H24 GXB 173 GXB H25 H25 H 0 1 N N N N N N ? ? ? 21.564 -2.372 -5.020 H25 GXB 174 GXB H26 H26 H 0 1 N N N N N N ? ? ? 22.547 1.799 -4.848 H26 GXB 175 GXB H27 H27 H 0 1 N N N N N N ? ? ? 18.239 2.284 -4.121 H27 GXB 176 GXB H28 H28 H 0 1 N N N N N N ? ? ? 18.102 1.056 -5.402 H28 GXB 177 GXB H29 H29 H 0 1 N N N N N N ? ? ? 20.151 1.926 -2.444 H29 GXB 178 GXB H30 H30 H 0 1 N N N N N N ? ? ? 21.622 1.207 -3.141 H30 GXB 179 GXB H31 H31 H 0 1 N N N N N N ? ? ? 21.568 2.961 -4.940 H31 GXB 180 GXB H32 H32 H 0 1 N N N N N N ? ? ? 20.184 3.716 -4.113 H32 GXB 181 GXB H33 H33 H 0 1 N N N N N N ? ? ? 22.281 3.413 -2.245 H33 GXB 182 GXB H34 H34 H 0 1 N N N N N N ? ? ? 22.935 5.927 -1.528 H34 GXB 183 GXB H35 H35 H 0 1 N N N N N N ? ? ? 24.319 5.172 -2.355 H35 GXB 184 GXB H36 H36 H 0 1 N N N N N N ? ? ? 24.271 6.964 -4.069 H36 GXB 185 GXB H37 H37 H 0 1 N N N N N N ? ? ? 22.887 7.718 -3.241 H37 GXB 186 GXB H38 H38 H 0 1 N N N N N N ? ? ? 24.926 9.477 -3.352 H38 GXB 187 GXB H39 H39 H 0 1 N N N N N N ? ? ? 25.809 9.533 -1.924 H39 GXB 188 GXB H40 H40 H 0 1 N N N N N N ? ? ? 17.941 -0.721 -3.680 H40 GXB 189 GXB H41 H41 H 0 1 N N N N N N ? ? ? 18.078 0.507 -2.399 H41 GXB 190 GXB H42 H42 H 0 1 N N N N N N ? ? ? 15.935 1.224 -4.094 H42 GXB 191 GXB H43 H43 H 0 1 N N N N N N ? ? ? 13.748 1.120 -2.523 H43 GXB 192 GXB H44 H44 H 0 1 N N N N N N ? ? ? 13.611 -0.108 -3.803 H44 GXB 193 GXB H45 H45 H 0 1 N N N N N N ? ? ? 13.449 -1.885 -2.081 H45 GXB 194 GXB H46 H46 H 0 1 N N N N N N ? ? ? 13.587 -0.656 -0.801 H46 GXB 195 GXB H47 H47 H 0 1 N N N N N N ? ? ? 11.262 -1.989 -0.510 H47 GXB 196 GXB H48 H48 H 0 1 N N N N N N ? ? ? 9.257 -0.044 -0.925 H48 GXB 197 GXB H49 H49 H 0 1 N N N N N N ? ? ? 9.119 -1.273 -2.205 H49 GXB 198 GXB H50 H50 H 0 1 N N N N N N ? ? ? 7.669 -1.900 -0.335 H50 GXB 199 GXB H51 H51 H 0 1 N N N N N N ? ? ? 9.028 -3.045 -0.427 H51 GXB 200 GXB H52 H52 H 0 1 N N N N N N ? ? ? 7.411 -2.396 2.046 H52 GXB 201 GXB H53 H53 H 0 1 N N N N N N ? ? ? 8.770 -3.542 1.954 H53 GXB 202 GXB H54 H54 H 0 1 N N N N N N ? ? ? 8.556 -2.737 4.257 H54 GXB 203 GXB H55 H55 H 0 1 N N N N N N ? ? ? 10.049 -2.078 3.546 H55 GXB 204 GXB H58 H58 H 0 1 N N N N N N ? ? ? 8.475 -0.862 5.825 H58 GXB 205 GXB H59 H59 H 0 1 N N N N N N ? ? ? 9.967 -0.202 5.115 H59 GXB 206 GXB H60 H60 H 0 1 N N N N N N ? ? ? 8.699 1.620 6.145 H60 GXB 207 GXB H61 H61 H 0 1 N N N N N N ? ? ? 8.667 1.817 4.376 H61 GXB 208 GXB H62 H62 H 0 1 N N N N N N ? ? ? 6.406 0.309 5.145 H62 GXB 209 GXB H63 H63 H 0 1 N N N N N N ? ? ? 4.293 1.834 4.457 H63 GXB 210 GXB H64 H64 H 0 1 N N N N N N ? ? ? 4.325 1.638 6.225 H64 GXB 211 GXB H65 H65 H 0 1 N N N N N N ? ? ? 4.477 4.098 6.496 H65 GXB 212 GXB H66 H66 H 0 1 N N N N N N ? ? ? 4.446 4.294 4.727 H66 GXB 213 GXB H67 H67 H 0 1 N N N N N N ? ? ? 2.365 5.623 5.807 H67 GXB 214 GXB H68 H68 H 0 1 N N N N N N ? ? ? 0.072 4.312 4.807 H68 GXB 215 GXB H69 H69 H 0 1 N N N N N N ? ? ? 0.103 4.116 6.576 H69 GXB 216 GXB H70 H70 H 0 1 N N N N N N ? ? ? -1.194 6.115 6.015 H70 GXB 217 GXB H71 H71 H 0 1 N N N N N N ? ? ? 0.326 6.608 6.800 H71 GXB 218 GXB H72 H72 H 0 1 N N N N N N ? ? ? -1.324 8.288 4.899 H72 GXB 219 GXB H73 H73 H 0 1 N N N N N N ? ? ? 0.196 8.782 5.684 H73 GXB 220 GXB H74 H74 H 0 1 N N N N N N ? ? ? -0.096 10.071 3.623 H74 GXB 221 GXB H75 H75 H 0 1 N N N N N N ? ? ? 1.261 8.938 3.414 H75 GXB 222 GXB H76 H76 H 0 1 N N N N N N ? ? ? -0.439 10.107 1.201 H76 GXB 223 GXB H77 H77 H 0 1 N N N N N N ? ? ? 0.918 8.974 0.992 H77 GXB 224 GXB H78 H78 H 0 1 N N N N N N ? ? ? -0.600 8.766 -0.918 H78 GXB 225 GXB H79 H79 H 0 1 N N N N N N ? ? ? -0.697 7.286 0.066 H79 GXB 226 GXB H80 H80 H 0 1 N N N N N N ? ? ? -2.679 9.085 0.967 H80 GXB 227 GXB H81 H81 H 0 1 N N N N N N ? ? ? -5.017 7.840 0.474 H81 GXB 228 GXB H82 H82 H 0 1 N N N N N N ? ? ? -4.921 9.320 -0.510 H82 GXB 229 GXB H83 H83 H 0 1 N N N N N N ? ? ? -5.150 7.963 -2.573 H83 GXB 230 GXB H84 H84 H 0 1 N N N N N N ? ? ? -5.247 6.483 -1.589 H84 GXB 231 GXB H85 H85 H 0 1 N N N N N N ? ? ? -7.488 6.718 -3.066 H85 GXB 232 GXB H86 H86 H 0 1 N N N N N N ? ? ? -9.567 7.037 -1.181 H86 GXB 233 GXB H87 H87 H 0 1 N N N N N N ? ? ? -9.470 8.517 -2.165 H87 GXB 234 GXB H88 H88 H 0 1 N N N N N N ? ? ? -11.075 6.978 -3.190 H88 GXB 235 GXB H89 H89 H 0 1 N N N N N N ? ? ? -9.636 7.096 -4.231 H89 GXB 236 GXB H90 H90 H 0 1 N N N N N N ? ? ? -11.566 4.768 -4.118 H90 GXB 237 GXB H91 H91 H 0 1 N N N N N N ? ? ? -10.127 4.886 -5.159 H91 GXB 238 GXB H92 H92 H 0 1 N N N N N N ? ? ? -10.657 2.525 -4.792 H92 GXB 239 GXB H93 H93 H 0 1 N N N N N N ? ? ? -9.144 2.920 -3.943 H93 GXB 240 GXB H94 H94 H 0 1 N N N N N N ? ? ? -11.050 0.679 -3.235 H94 GXB 241 GXB H95 H95 H 0 1 N N N N N N ? ? ? -9.537 1.074 -2.385 H95 GXB 242 GXB H96 H96 H 0 1 N N N N N N ? ? ? -11.041 -0.089 -0.843 H96 GXB 243 GXB H97 H97 H 0 1 N N N N N N ? ? ? -10.885 1.610 -0.334 H97 GXB 244 GXB H98 H98 H 0 1 N N N N N N ? ? ? -13.106 1.399 -2.066 H98 GXB 245 GXB H99 H99 H 0 1 N N N N N N ? ? ? -15.230 2.072 -0.550 H99 GXB 246 GXB H100 H100 H 0 0 N N N N N N ? ? ? -15.386 0.374 -1.059 H100 GXB 247 GXB H101 H101 H 0 0 N N N N N N ? ? ? -15.440 -0.333 1.317 H101 GXB 248 GXB H102 H102 H 0 0 N N N N N N ? ? ? -15.285 1.365 1.826 H102 GXB 249 GXB H103 H103 H 0 0 N N N N N N ? ? ? -17.564 0.340 2.833 H103 GXB 250 GXB H104 H104 H 0 0 N N N N N N ? ? ? -19.630 1.828 1.610 H104 GXB 251 GXB H105 H105 H 0 0 N N N N N N ? ? ? -19.785 0.129 1.102 H105 GXB 252 GXB H106 H106 H 0 0 N N N N N N ? ? ? -19.840 -0.577 3.478 H106 GXB 253 GXB H107 H107 H 0 0 N N N N N N ? ? ? -19.684 1.121 3.987 H107 GXB 254 GXB C10 C92 C 0 1 N N N N N N ? ? ? -27.947 0.319 1.983 C10 GXB 255 GXB H56 H56 H 0 1 N N N N N N ? ? ? -29.926 -1.634 1.236 H56 GXB 256 GXB H57 H57 H 0 1 N N N N N N ? ? ? -26.684 -1.780 3.115 H57 GXB 257 GXB H108 H108 H 0 0 N N N N N N ? ? ? -24.266 -2.103 3.430 H108 GXB 258 GXB H110 H110 H 0 0 N N N N N N ? ? ? -23.538 1.698 1.581 H110 GXB 259 GXB H109 H109 H 0 0 N N N N N N ? ? ? -25.960 2.001 1.276 H109 GXB 260 GXB H111 H111 H 0 0 N N N N N N ? ? ? -27.337 -6.236 -6.346 H111 GXB 261 GXB H113 H113 H 0 0 N N N N N N ? ? ? -29.144 -7.888 -1.256 H113 GXB 262 GXB H112 H112 H 0 0 N N N N N N ? ? ? -30.833 -5.301 -4.699 H112 GXB 263 GXB H116 H116 H 0 0 N N N N N N ? ? ? -27.794 -7.219 -4.218 H116 GXB 264 GXB H117 H117 H 0 0 N N N N N N ? ? ? -29.259 -7.098 -5.221 H117 GXB 265 GXB H115 H115 H 0 0 N N N N N N ? ? ? -28.368 -4.996 -3.197 H115 GXB 266 GXB H114 H114 H 0 0 N N N N N N ? ? ? -30.551 -7.122 -3.027 H114 GXB 267 GXB H119 H119 H 0 0 N N N N N N ? ? ? -29.671 -4.956 -1.065 H119 GXB 268 GXB H118 H118 H 0 0 N N N N N N ? ? ? -30.332 -7.046 0.063 H118 GXB 269 GXB H120 H120 H 0 0 N N N N N N ? ? ? -32.307 -6.150 1.316 H120 GXB 270 GXB H121 H121 H 0 0 N N N N N N ? ? ? -33.260 -3.964 0.551 H121 GXB 271 GXB H122 H122 H 0 0 N N N N N N ? ? ? -31.188 -4.112 1.880 H122 GXB 272 GXB H123 H123 H 0 0 N N N N N N ? ? ? -33.569 -5.277 -0.612 H123 GXB 273 GXB H124 H124 H 0 0 N N N N N N ? ? ? -32.926 -10.111 -1.756 H124 GXB 274 GXB H125 H125 H 0 0 N N N N N N ? ? ? -33.964 -9.959 -0.317 H125 GXB 275 GXB H126 H126 H 0 0 N N N N N N ? ? ? -34.144 -8.816 -1.670 H126 GXB 276 GXB H127 H127 H 0 0 N N N N N N ? ? ? -34.701 -3.050 -3.136 H127 GXB 277 GXB H128 H128 H 0 0 N N N N N N ? ? ? -30.865 -1.783 -2.296 H128 GXB 278 GXB H129 H129 H 0 0 N N N N N N ? ? ? -29.653 -3.074 -2.116 H129 GXB 279 GXB H131 H131 H 0 0 N N N N N N ? ? ? -28.485 -0.197 2.779 H131 GXB 280 GXB H130 H130 H 0 0 N N N N N N ? ? ? -28.183 1.382 2.015 H130 GXB 281 GXB H132 H132 H 0 0 N N N N N N ? ? ? -23.198 1.781 3.578 H132 GXB 282 GXB H133 H133 H 0 0 N N N N N N ? ? ? -21.665 2.341 4.290 H133 GXB 283 GXB H134 H134 H 0 0 N N N N N N ? ? ? -20.870 3.108 2.121 H134 GXB 284 GXB H135 H135 H 0 0 N N N N N N ? ? ? -22.279 2.390 1.303 H135 GXB 285 GXB H136 H136 H 0 0 N N N N N N ? ? ? -23.212 4.204 3.257 H136 GXB 286 GXB H139 H139 H 0 0 N N N N N N ? ? ? -23.963 6.289 2.721 H139 GXB 287 GXB H137 H137 H 0 0 N N N N N N ? ? ? -22.760 7.206 1.783 H137 GXB 288 GXB H138 H138 H 0 0 N N N N N N ? ? ? -24.169 6.488 0.965 H138 GXB 289 GXB H141 H141 H 0 0 N N N N N N ? ? ? -32.493 -7.092 -1.903 H141 GXB 290 GXB H140 H140 H 0 0 N N N N N N -35.989 -23.117 -14.113 30.295 -7.384 3.872 H140 GXB 291 # 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 GXB OAM CAK DOUB N N 1 GXB OAJ CAJ SING N N 2 GXB OAK CAK SING N N 3 GXB OAI CAI SING N N 4 GXB CAK CAA SING N N 5 GXB CAJ CAI SING N N 6 GXB CAI CAH SING N N 7 GXB CAL OAL SING N N 8 GXB CAL C23 SING N N 9 GXB CAA OAA SING N N 10 GXB CAA OAL SING N N 11 GXB CAA CAB SING N N 12 GXB CAE CAH SING N N 13 GXB CAE OAA SING N N 14 GXB CAE CAD SING N N 15 GXB CAH OAH SING N N 16 GXB N24 C23 SING Y N 17 GXB N24 N25 DOUB Y N 18 GXB C23 C27 DOUB Y N 19 GXB NAD CAD SING N N 20 GXB NAD CAF SING N N 21 GXB CAC CAB SING N N 22 GXB CAC CAD SING N N 23 GXB CAC OAC SING N N 24 GXB N25 N26 SING Y N 25 GXB CAG CAF SING N N 26 GXB C27 N26 SING Y N 27 GXB CAF OAF DOUB N N 28 GXB CAE H1 SING N N 29 GXB CAH H2 SING N N 30 GXB CAJ H3 SING N N 31 GXB CAJ H4 SING N N 32 GXB C27 H6 SING N N 33 GXB CAG H7 SING N N 34 GXB CAG H8 SING N N 35 GXB CAG H9 SING N N 36 GXB CAD H11 SING N N 37 GXB CAC H12 SING N N 38 GXB CAB H13 SING N N 39 GXB CAB H14 SING N N 40 GXB CAI H15 SING N N 41 GXB OAJ H16 SING N N 42 GXB OAI H17 SING N N 43 GXB OAH H18 SING N N 44 GXB OAK H19 SING N N 45 GXB OAC H20 SING N N 46 GXB CAL H21 SING N N 47 GXB CAL H22 SING N N 48 GXB N26 C1 SING N N 49 GXB C1 C2 SING N N 50 GXB C2 C3 DOUB Y N 51 GXB C2 C4 SING Y N 52 GXB C4 C5 DOUB Y N 53 GXB C3 C6 SING Y N 54 GXB C6 C7 DOUB Y N 55 GXB C5 C7 SING Y N 56 GXB C7 C8 SING N N 57 GXB C8 N1 SING N N 58 GXB C8 O1 DOUB N N 59 GXB N1 C15 SING N N 60 GXB N1 C16 SING N N 61 GXB C16 C9 SING N N 62 GXB C9 N2 SING N N 63 GXB N2 C18 SING N N 64 GXB C18 C19 SING N N 65 GXB C18 O2 DOUB N N 66 GXB C19 C21 SING N N 67 GXB C21 C24 SING N N 68 GXB C24 O3 DOUB N N 69 GXB C24 N3 SING N N 70 GXB C15 C14 SING N N 71 GXB C14 N4 SING N N 72 GXB N4 C25 SING N N 73 GXB C25 C26 SING N N 74 GXB C26 C28 SING N N 75 GXB C28 C29 SING N N 76 GXB C29 N5 SING N N 77 GXB N5 C31 SING N N 78 GXB C31 C32 SING N N 79 GXB C32 O6 SING N N 80 GXB O6 C34 SING N N 81 GXB C34 C35 SING N N 82 GXB C35 O15 SING N N 83 GXB O15 C37 SING N N 84 GXB C37 C38 SING N N 85 GXB C38 N6 SING N N 86 GXB N6 C40 SING N N 87 GXB C40 C41 SING N N 88 GXB C41 C42 SING N N 89 GXB C42 C43 SING N N 90 GXB C43 N7 SING N N 91 GXB N7 C45 SING N N 92 GXB C45 C20 SING N N 93 GXB C20 O9 SING N N 94 GXB O9 C39 SING N N 95 GXB C39 C44 SING N N 96 GXB C44 O10 SING N N 97 GXB O10 C47 SING N N 98 GXB C47 C48 SING N N 99 GXB C48 N8 SING N N 100 GXB N8 C50 SING N N 101 GXB C50 C51 SING N N 102 GXB C51 C52 SING N N 103 GXB C52 C53 SING N N 104 GXB C53 N9 SING N N 105 GXB N9 C55 SING N N 106 GXB C55 C56 SING N N 107 GXB C56 O13 SING N N 108 GXB O13 C58 SING N N 109 GXB C58 C59 SING N N 110 GXB C59 O17 SING N N 111 GXB O17 C61 SING N N 112 GXB C61 C62 SING N N 113 GXB C62 N10 SING N N 114 GXB N10 C49 SING N N 115 GXB C49 C54 SING N N 116 GXB C54 C63 SING N N 117 GXB C63 C64 SING N N 118 GXB C64 N11 SING N N 119 GXB N11 C66 SING N N 120 GXB C66 C67 SING N N 121 GXB C67 N12 SING N N 122 GXB N12 C69 SING N N 123 GXB N12 C70 SING N N 124 GXB C70 C71 SING N N 125 GXB C71 N13 SING N N 126 GXB N13 C74 SING N N 127 GXB C25 O4 DOUB N N 128 GXB C29 O5 DOUB N N 129 GXB C40 O7 DOUB N N 130 GXB C43 O8 DOUB N N 131 GXB C50 O11 DOUB N N 132 GXB C53 O12 DOUB N N 133 GXB C49 O22 DOUB N N 134 GXB C64 O23 DOUB N N 135 GXB C74 O24 DOUB N N 136 GXB C74 C33 SING N N 137 GXB C69 C30 SING N N 138 GXB C69 O14 DOUB N N 139 GXB C30 C57 SING Y N 140 GXB C30 C60 DOUB Y N 141 GXB C60 C65 SING Y N 142 GXB C57 C68 DOUB Y N 143 GXB C68 C72 SING Y N 144 GXB C65 C72 DOUB Y N 145 GXB N14 N15 SING Y N 146 GXB N14 C76 SING Y N 147 GXB N15 N16 DOUB Y N 148 GXB C76 C78 DOUB Y N 149 GXB C78 N16 SING Y N 150 GXB C78 CBL SING N N 151 GXB CBL OBL SING N N 152 GXB OBL CBA SING N N 153 GXB CBA OBA SING N N 154 GXB CBA CBB SING N N 155 GXB CBA CBK SING N N 156 GXB CBK OBK SING N N 157 GXB CBK OBM DOUB N N 158 GXB OBA CBE SING N N 159 GXB CBB CBC SING N N 160 GXB CBC CBD SING N N 161 GXB CBE CBD SING N N 162 GXB CBC OBC SING N N 163 GXB CBD NBD SING N N 164 GXB NBD CBF SING N N 165 GXB CBF CBG SING N N 166 GXB CBF OBF DOUB N N 167 GXB CBE CBH SING N N 168 GXB CBH CBI SING N N 169 GXB CBH OBH SING N N 170 GXB CBI CBJ SING N N 171 GXB CBI OBI SING N N 172 GXB CBJ OBJ SING N N 173 GXB C1 H5 SING N N 174 GXB C1 H10 SING N N 175 GXB C3 H23 SING N N 176 GXB C4 H24 SING N N 177 GXB C5 H25 SING N N 178 GXB C6 H26 SING N N 179 GXB C15 H27 SING N N 180 GXB C15 H28 SING N N 181 GXB C16 H29 SING N N 182 GXB C16 H30 SING N N 183 GXB C9 H31 SING N N 184 GXB C9 H32 SING N N 185 GXB N2 H33 SING N N 186 GXB C19 H34 SING N N 187 GXB C19 H35 SING N N 188 GXB C21 H36 SING N N 189 GXB C21 H37 SING N N 190 GXB N3 H38 SING N N 191 GXB N3 H39 SING N N 192 GXB C14 H40 SING N N 193 GXB C14 H41 SING N N 194 GXB N4 H42 SING N N 195 GXB C26 H43 SING N N 196 GXB C26 H44 SING N N 197 GXB C28 H45 SING N N 198 GXB C28 H46 SING N N 199 GXB N5 H47 SING N N 200 GXB C31 H48 SING N N 201 GXB C31 H49 SING N N 202 GXB C32 H50 SING N N 203 GXB C32 H51 SING N N 204 GXB C34 H52 SING N N 205 GXB C34 H53 SING N N 206 GXB C35 H54 SING N N 207 GXB C35 H55 SING N N 208 GXB C37 H58 SING N N 209 GXB C37 H59 SING N N 210 GXB C38 H60 SING N N 211 GXB C38 H61 SING N N 212 GXB N6 H62 SING N N 213 GXB C41 H63 SING N N 214 GXB C41 H64 SING N N 215 GXB C42 H65 SING N N 216 GXB C42 H66 SING N N 217 GXB N7 H67 SING N N 218 GXB C45 H68 SING N N 219 GXB C45 H69 SING N N 220 GXB C20 H70 SING N N 221 GXB C20 H71 SING N N 222 GXB C39 H72 SING N N 223 GXB C39 H73 SING N N 224 GXB C44 H74 SING N N 225 GXB C44 H75 SING N N 226 GXB C47 H76 SING N N 227 GXB C47 H77 SING N N 228 GXB C48 H78 SING N N 229 GXB C48 H79 SING N N 230 GXB N8 H80 SING N N 231 GXB C51 H81 SING N N 232 GXB C51 H82 SING N N 233 GXB C52 H83 SING N N 234 GXB C52 H84 SING N N 235 GXB N9 H85 SING N N 236 GXB C55 H86 SING N N 237 GXB C55 H87 SING N N 238 GXB C56 H88 SING N N 239 GXB C56 H89 SING N N 240 GXB C58 H90 SING N N 241 GXB C58 H91 SING N N 242 GXB C59 H92 SING N N 243 GXB C59 H93 SING N N 244 GXB C61 H94 SING N N 245 GXB C61 H95 SING N N 246 GXB C62 H96 SING N N 247 GXB C62 H97 SING N N 248 GXB N10 H98 SING N N 249 GXB C54 H99 SING N N 250 GXB C54 H100 SING N N 251 GXB C63 H101 SING N N 252 GXB C63 H102 SING N N 253 GXB N11 H103 SING N N 254 GXB C66 H104 SING N N 255 GXB C66 H105 SING N N 256 GXB C67 H106 SING N N 257 GXB C67 H107 SING N N 258 GXB C72 C10 SING N N 259 GXB N14 C10 SING N N 260 GXB C76 H56 SING N N 261 GXB C68 H57 SING N N 262 GXB C57 H108 SING N N 263 GXB C60 H110 SING N N 264 GXB C65 H109 SING N N 265 GXB OBJ H111 SING N N 266 GXB OBH H113 SING N N 267 GXB OBI H112 SING N N 268 GXB CBJ H116 SING N N 269 GXB CBJ H117 SING N N 270 GXB CBI H115 SING N N 271 GXB CBH H114 SING N N 272 GXB CBE H119 SING N N 273 GXB CBD H118 SING N N 274 GXB CBC H120 SING N N 275 GXB CBB H121 SING N N 276 GXB OBC H122 SING N N 277 GXB CBB H123 SING N N 278 GXB CBG H124 SING N N 279 GXB CBG H125 SING N N 280 GXB CBG H126 SING N N 281 GXB OBK H127 SING N N 282 GXB CBL H128 SING N N 283 GXB CBL H129 SING N N 284 GXB C10 H131 SING N N 285 GXB C10 H130 SING N N 286 GXB C70 H132 SING N N 287 GXB C70 H133 SING N N 288 GXB C71 H134 SING N N 289 GXB C71 H135 SING N N 290 GXB N13 H136 SING N N 291 GXB C33 H139 SING N N 292 GXB C33 H137 SING N N 293 GXB C33 H138 SING N N 294 GXB NBD H141 SING N N 295 GXB NAD H140 SING N N 296 # 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 GXB InChI InChI 1.06 "InChI=1S/C92H141N21O37/c1-58(116)94-22-32-110(87(135)63-8-4-61(5-9-63)50-112-52-65(106-108-112)56-147-91(89(137)138)48-67(119)81(104-59(2)117)85(149-91)83(133)69(121)54-114)33-24-96-73(125)14-16-75(127)98-26-36-141-42-44-143-38-28-100-77(129)18-20-79(131)102-30-40-145-46-47-146-41-31-103-80(132)21-19-78(130)101-29-39-144-45-43-142-37-27-99-76(128)17-15-74(126)97-25-35-111(34-23-95-72(124)13-12-71(93)123)88(136)64-10-6-62(7-11-64)51-113-53-66(107-109-113)57-148-92(90(139)140)49-68(120)82(105-60(3)118)86(150-92)84(134)70(122)55-115/h4-11,52-53,67-70,81-86,114-115,119-122,133-134H,12-51,54-57H2,1-3H3,(H2,93,123)(H,94,116)(H,95,124)(H,96,125)(H,97,126)(H,98,127)(H,99,128)(H,100,129)(H,101,130)(H,102,131)(H,103,132)(H,104,117)(H,105,118)(H,137,138)(H,139,140)/t67?,68-,69?,70+,81?,82+,83?,84+,85?,86+,91?,92+/m0/s1" GXB InChIKey InChI 1.06 DQKPDFSADBRBDM-WDGKASGMSA-N GXB SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(N)=O)C(=O)c1ccc(Cn2cc(CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)nn2)cc1)C(=O)c4ccc(Cn5cc(COC6(CC(O)C(NC(C)=O)C(O6)C(O)C(O)CO)C(O)=O)nn5)cc4" GXB SMILES CACTVS 3.385 "CC(=O)NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(N)=O)C(=O)c1ccc(Cn2cc(CO[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[CH](O)[CH](O)CO)C(O)=O)nn2)cc1)C(=O)c4ccc(Cn5cc(COC6(CC(O)C(NC(C)=O)C(O6)C(O)C(O)CO)C(O)=O)nn5)cc4" GXB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)N)C(=O)c1ccc(cc1)Cn2cc(nn2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)C(=O)c4ccc(cc4)Cn5cc(nn5)CO[C@]6(C[C@H]([C@H]([C@@H](O6)[C@H]([C@H](CO)O)O)NC(=O)C)O)C(=O)O" GXB SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCN(CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)N)C(=O)c1ccc(cc1)Cn2cc(nn2)COC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)C(=O)c4ccc(cc4)Cn5cc(nn5)COC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id GXB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},4~{R},5~{R},6~{R})-5-acetamido-2-[[1-[[4-[2-[[4-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[[4-[[4-[[(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-carboxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]methyl]phenyl]carbonyl-[2-[(4-azanyl-4-oxidanylidene-butanoyl)amino]ethyl]amino]ethylamino]-4-oxidanylidene-butanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxidanylidene-butanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxidanylidene-butanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxidanylidene-butanoyl]amino]ethyl-(2-acetamidoethyl)carbamoyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-4-oxidanyl-6-[(1~{S},2~{S})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic 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 GXB "Create component" 2018-10-15 PDBE GXB "Modify coordinates" 2018-10-16 PDBE GXB "Initial release" 2019-03-27 RCSB GXB "Other modification" 2025-04-14 PDBE #