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 H139 N19 O39" _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 2019-03-22 _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 2135.192 _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 # # 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 GXB CAE C1 C 0 1 N N S -38.501 -23.759 -13.765 30.069 -5.515 2.109 CAE GXB 1 GXB CAH C2 C 0 1 N N R -39.081 -22.341 -13.697 31.236 -4.817 2.811 CAH GXB 2 GXB CAJ C3 C 0 1 N N N -40.383 -20.582 -14.936 33.418 -3.651 2.469 CAJ GXB 3 GXB OAL O1 O 0 1 N N N -40.499 -26.736 -13.577 27.966 -4.263 -0.581 OAL GXB 4 GXB N26 N1 N 0 1 Y N N -44.531 -27.006 -12.206 26.326 -1.374 -3.030 N26 GXB 5 GXB C27 C4 C 0 1 Y N N -43.573 -26.195 -12.611 26.882 -2.452 -2.430 C27 GXB 6 GXB CAG C5 C 0 1 N N N -34.290 -21.901 -12.745 29.552 -7.702 6.407 CAG GXB 7 GXB CAF C6 C 0 1 N N N -35.446 -22.744 -12.184 29.034 -6.761 5.349 CAF GXB 8 GXB OAF O2 O 0 1 N N N -35.626 -22.893 -11.123 28.165 -5.967 5.619 OAF GXB 9 GXB NAD NAD N 0 1 N N N -36.219 -23.292 -13.156 29.539 -6.807 4.106 NAD GXB 10 GXB CAD C7 C 0 1 N N R -37.383 -24.134 -12.846 28.993 -5.872 3.138 CAD GXB 11 GXB CAC C8 C 0 1 N N S -36.988 -25.532 -13.155 27.803 -6.515 2.420 CAC GXB 12 GXB CAB C9 C 0 1 N N N -38.099 -26.484 -13.145 27.285 -5.550 1.348 CAB GXB 13 GXB CAA C10 C 0 1 N N R -39.316 -26.052 -13.953 28.427 -5.206 0.388 CAA GXB 14 GXB OAA O3 O 0 1 N N N -39.564 -24.687 -13.609 29.513 -4.640 1.125 OAA GXB 15 GXB CAI C11 C 0 1 N N R -40.266 -22.067 -14.613 32.252 -4.348 1.767 CAI GXB 16 GXB OAJ O4 O 0 1 N N N -39.549 -20.363 -16.090 34.309 -3.111 1.491 OAJ GXB 17 GXB OAI O5 O 0 1 N N N -40.097 -22.732 -15.876 32.740 -5.476 1.038 OAI GXB 18 GXB OAH O6 O 0 1 N N N -39.451 -22.065 -12.403 30.747 -3.690 3.540 OAH GXB 19 GXB CAK C12 C 0 1 N N N -39.068 -26.104 -15.419 28.891 -6.458 -0.310 CAK GXB 20 GXB OAM O7 O 0 1 N N N -39.416 -25.267 -16.208 28.898 -6.509 -1.518 OAM GXB 21 GXB OAK O8 O 0 1 N N N -38.505 -27.008 -15.899 29.298 -7.516 0.408 OAK GXB 22 GXB OAC O9 O 0 1 N N N -36.047 -25.984 -12.208 26.764 -6.785 3.363 OAC GXB 23 GXB CAL C13 C 0 1 N N N -41.608 -26.617 -14.425 27.542 -3.017 -0.024 CAL GXB 24 GXB C23 C14 C 0 1 Y N N -42.831 -26.966 -13.567 26.984 -2.142 -1.117 C23 GXB 25 GXB N24 N3 N 0 1 Y N N -43.424 -28.115 -13.619 26.491 -0.906 -0.979 N24 GXB 26 GXB N25 N21 N 0 1 Y N N -44.419 -28.120 -12.810 26.115 -0.477 -2.132 N25 GXB 27 GXB H1 H1 H 0 1 N N N -38.113 -23.877 -14.788 30.426 -6.424 1.626 H1 GXB 28 GXB H2 H2 H 0 1 N N N -38.277 -21.651 -13.994 31.715 -5.514 3.498 H2 GXB 29 GXB H3 H3 H 0 1 N N N -40.030 -19.977 -14.088 33.036 -2.845 3.096 H3 GXB 30 GXB H4 H4 H 0 1 N N N -41.427 -20.321 -15.163 33.953 -4.371 3.089 H4 GXB 31 GXB H6 H6 H 0 1 N N N -43.389 -25.179 -12.294 27.184 -3.374 -2.904 H6 GXB 32 GXB H7 H7 H 0 1 N N N -33.698 -21.490 -11.914 29.026 -7.518 7.344 H7 GXB 33 GXB H8 H8 H 0 1 N N N -33.647 -22.533 -13.375 29.383 -8.731 6.091 H8 GXB 34 GXB H9 H9 H 0 1 N N N -34.697 -21.076 -13.348 30.619 -7.535 6.550 H9 GXB 35 GXB H11 H11 H 0 1 N N N -37.685 -24.030 -11.793 28.665 -4.968 3.650 H11 GXB 36 GXB H12 H12 H 0 1 N N N -36.529 -25.545 -14.154 28.121 -7.446 1.949 H12 GXB 37 GXB H13 H13 H 0 1 N N N -38.415 -26.630 -12.102 26.474 -6.023 0.795 H13 GXB 38 GXB H14 H14 H 0 1 N N N -37.736 -27.438 -13.556 26.921 -4.640 1.824 H14 GXB 39 GXB H15 H15 H 0 1 N N N -41.190 -22.405 -14.121 31.772 -3.651 1.080 H15 GXB 40 GXB H16 H16 H 0 1 N N N -39.584 -19.446 -16.337 35.074 -2.653 1.865 H16 GXB 41 GXB H17 H17 H 0 1 N N N -39.852 -23.638 -15.727 33.181 -6.139 1.587 H17 GXB 42 GXB H18 H18 H 0 1 N N N -38.719 -22.232 -11.821 30.097 -3.913 4.220 H18 GXB 43 GXB H19 H19 H 0 1 N N N -38.443 -26.880 -16.838 29.587 -8.297 -0.084 H19 GXB 44 GXB H20 H20 H 0 1 N N N -35.308 -25.388 -12.186 25.976 -7.188 2.974 H20 GXB 45 GXB H21 H21 H 0 1 N N N -41.689 -25.589 -14.807 26.773 -3.197 0.726 H21 GXB 46 GXB H22 H22 H 0 1 N N N -41.521 -27.316 -15.270 28.393 -2.519 0.441 H22 GXB 47 GXB C1 C15 C 0 1 N N N ? ? ? 26.022 -1.248 -4.457 C1 GXB 48 GXB C2 C16 C 0 1 Y N N ? ? ? 24.566 -0.897 -4.632 C2 GXB 49 GXB C3 C17 C 0 1 Y N N ? ? ? 24.177 0.430 -4.667 C3 GXB 50 GXB C4 C18 C 0 1 Y N N ? ? ? 23.626 -1.904 -4.762 C4 GXB 51 GXB C5 C19 C 0 1 Y N N ? ? ? 22.292 -1.590 -4.922 C5 GXB 52 GXB C6 C20 C 0 1 Y N N ? ? ? 22.847 0.757 -4.826 C6 GXB 53 GXB C7 C21 C 0 1 Y N N ? ? ? 21.892 -0.253 -4.952 C7 GXB 54 GXB C8 C22 C 0 1 N N N ? ? ? 20.465 0.090 -5.123 C8 GXB 55 GXB N1 N4 N 0 1 N N N ? ? ? 19.891 1.006 -4.318 N1 GXB 56 GXB O1 O11 O 0 1 N N N ? ? ? 19.808 -0.453 -5.990 O1 GXB 57 GXB C15 C23 C 0 1 N N N ? ? ? 18.447 1.245 -4.392 C15 GXB 58 GXB C16 C24 C 0 1 N N N ? ? ? 20.711 1.763 -3.369 C16 GXB 59 GXB C9 C25 C 0 1 N N N ? ? ? 21.083 3.115 -3.982 C9 GXB 60 GXB N2 N2 N 0 1 N N N ? ? ? 22.003 3.820 -3.086 N2 GXB 61 GXB C18 C26 C 0 1 N N N ? ? ? 22.468 5.040 -3.422 C18 GXB 62 GXB C19 C27 C 0 1 N N N ? ? ? 23.415 5.766 -2.501 C19 GXB 63 GXB O2 O12 O 0 1 N N N ? ? ? 22.125 5.554 -4.466 O2 GXB 64 GXB C21 C28 C 0 1 N N N ? ? ? 23.787 7.117 -3.114 C21 GXB 65 GXB C24 C29 C 0 1 N N N ? ? ? 24.733 7.843 -2.192 C24 GXB 66 GXB O3 O13 O 0 1 N N N ? ? ? 25.077 7.329 -1.149 O3 GXB 67 GXB N3 N6 N 0 1 N N N ? ? ? 25.198 9.062 -2.528 N3 GXB 68 GXB C14 C30 C 0 1 N N N ? ? ? 17.726 0.312 -3.418 C14 GXB 69 GXB N4 N7 N 0 1 N N N ? ? ? 16.282 0.550 -3.492 N4 GXB 70 GXB C25 C31 C 0 1 N N N ? ? ? 15.441 -0.162 -2.717 C25 GXB 71 GXB C26 C32 C 0 1 N N N ? ? ? 13.956 0.083 -2.793 C26 GXB 72 GXB C28 C33 C 0 1 N N N ? ? ? 13.234 -0.850 -1.818 C28 GXB 73 GXB C29 C34 C 0 1 N N N ? ? ? 11.749 -0.605 -1.894 C29 GXB 74 GXB N5 N5 N 0 1 N N N ? ? ? 10.908 -1.318 -1.119 N5 GXB 75 GXB C31 C35 C 0 1 N N N ? ? ? 9.465 -1.079 -1.193 C31 GXB 76 GXB C32 C36 C 0 1 N N N ? ? ? 8.743 -2.013 -0.219 C32 GXB 77 GXB O6 O14 O 0 1 N N N ? ? ? 9.113 -1.681 1.121 O6 GXB 78 GXB C34 C37 C 0 1 N N N ? ? ? 8.491 -2.498 2.115 C34 GXB 79 GXB C35 C38 C 0 1 N N N ? ? ? 8.957 -2.055 3.503 C35 GXB 80 GXB O15 O15 O 0 1 N N N ? ? ? 8.494 -0.728 3.761 O15 GXB 81 GXB C37 C81 C 0 1 N N N ? ? ? 8.877 -0.217 5.039 C37 GXB 82 GXB C38 C40 C 0 1 N N N ? ? ? 8.331 1.202 5.206 C38 GXB 83 GXB N6 N9 N 0 1 N N N ? ? ? 6.866 1.162 5.227 N6 GXB 84 GXB C40 C82 C 0 1 N N N ? ? ? 6.163 2.303 5.366 C40 GXB 85 GXB C41 C42 C 0 1 N N N ? ? ? 4.657 2.262 5.388 C41 GXB 86 GXB C42 C43 C 0 1 N N N ? ? ? 4.110 3.681 5.555 C42 GXB 87 GXB C43 C44 C 0 1 N N N ? ? ? 2.604 3.640 5.577 C43 GXB 88 GXB N7 N10 N 0 1 N N N ? ? ? 1.900 4.781 5.716 N7 GXB 89 GXB C45 C45 C 0 1 N N N ? ? ? 0.436 4.741 5.738 C45 GXB 90 GXB C20 C85 C 0 1 N N N ? ? ? -0.111 6.160 5.904 C20 GXB 91 GXB O9 O16 O 0 1 N N N ? ? ? 0.229 6.939 4.755 O9 GXB 92 GXB C39 C47 C 0 1 N N N ? ? ? -0.238 8.289 4.810 C39 GXB 93 GXB C44 C97 C 0 1 N N N ? ? ? 0.181 9.025 3.535 C44 GXB 94 GXB O10 O10 O 0 1 N N N ? ? ? -0.479 8.442 2.410 O10 GXB 95 GXB C47 C49 C 0 1 N N N ? ? ? -0.156 9.059 1.162 C47 GXB 96 GXB C48 C50 C 0 1 N N N ? ? ? -0.915 8.357 0.034 C48 GXB 97 GXB N8 N8 N 0 1 N N N ? ? ? -2.354 8.568 0.209 N8 GXB 98 GXB C50 C86 C 0 1 N N N ? ? ? -3.225 8.038 -0.672 C50 GXB 99 GXB C51 C51 C 0 1 N N N ? ? ? -4.706 8.255 -0.492 C51 GXB 100 GXB C52 C52 C 0 1 N N N ? ? ? -5.465 7.554 -1.620 C52 GXB 101 GXB C53 C53 C 0 1 N N N ? ? ? -6.945 7.771 -1.439 C53 GXB 102 GXB N9 N12 N 0 1 N N N ? ? ? -7.817 7.241 -2.321 N9 GXB 103 GXB C55 C55 C 0 1 N N N ? ? ? -9.256 7.452 -2.146 C55 GXB 104 GXB C56 C56 C 0 1 N N N ? ? ? -10.015 6.751 -3.274 C56 GXB 105 GXB O13 O17 O 0 1 N N N ? ? ? -9.825 5.339 -3.170 O13 GXB 106 GXB C58 C58 C 0 1 N N N ? ? ? -10.496 4.585 -4.182 C58 GXB 107 GXB C59 C59 C 0 1 N N N ? ? ? -10.223 3.094 -3.973 C59 GXB 108 GXB O17 O19 O 0 1 N N N ? ? ? -10.806 2.672 -2.739 O17 GXB 109 GXB C61 C83 C 0 1 N N N ? ? ? -10.608 1.287 -2.447 C61 GXB 110 GXB C62 C62 C 0 1 N N N ? ? ? -11.270 0.948 -1.109 C62 GXB 111 GXB N10 N13 N 0 1 N N N ? ? ? -12.721 1.116 -1.226 N10 GXB 112 GXB C49 C61 C 0 1 N N N ? ? ? -13.515 0.872 -0.165 C49 GXB 113 GXB C54 C54 C 0 1 N N N ? ? ? -15.007 1.045 -0.285 C54 GXB 114 GXB C63 C63 C 0 1 N N N ? ? ? -15.669 0.706 1.052 C63 GXB 115 GXB C64 C64 C 0 1 N N N ? ? ? -17.162 0.879 0.932 C64 GXB 116 GXB N11 N11 N 0 1 N N N ? ? ? -17.956 0.635 1.993 N11 GXB 117 GXB C66 C66 C 0 1 N N N ? ? ? -19.406 0.803 1.876 C66 GXB 118 GXB C67 C67 C 0 1 N N N ? ? ? -20.068 0.464 3.213 C67 GXB 119 GXB N12 N15 N 0 1 N N N ? ? ? -21.519 0.632 3.096 N12 GXB 120 GXB C69 C69 C 0 1 N N N ? ? ? -22.289 -0.404 2.709 C69 GXB 121 GXB C70 C70 C 0 1 N N N ? ? ? -22.133 1.927 3.399 C70 GXB 122 GXB C71 C84 C 0 1 N N N ? ? ? -21.931 2.877 2.217 C71 GXB 123 GXB N13 N16 N 0 1 N N N ? ? ? -22.691 4.109 2.445 N13 GXB 124 GXB C74 C74 C 0 1 N N N ? ? ? -22.663 5.097 1.529 C74 GXB 125 GXB O4 O20 O 0 1 N N N ? ? ? 15.879 -1.001 -1.958 O4 GXB 126 GXB O5 O21 O 0 1 N N N ? ? ? 11.311 0.234 -2.653 O5 GXB 127 GXB O7 O31 O 0 1 N N N ? ? ? 6.742 3.364 5.472 O7 GXB 128 GXB O8 O23 O 0 1 N N N ? ? ? 2.024 2.580 5.471 O8 GXB 129 GXB O11 O24 O 0 1 N N N ? ? ? -2.818 7.387 -1.610 O11 GXB 130 GXB O12 O25 O 0 1 N N N ? ? ? -7.353 8.423 -0.501 O12 GXB 131 GXB O22 O26 O 0 1 N N N ? ? ? -13.029 0.513 0.886 O22 GXB 132 GXB O23 O27 O 0 1 N N N ? ? ? -17.648 1.238 -0.120 O23 GXB 133 GXB O24 O28 O 0 1 N N N ? ? ? -22.009 4.967 0.516 O24 GXB 134 GXB C33 C71 C 0 1 N N N ? ? ? -23.444 6.364 1.763 C33 GXB 135 GXB C30 C73 C 0 1 Y N N ? ? ? -23.743 -0.216 2.523 C30 GXB 136 GXB O14 O29 O 0 1 N N N ? ? ? -21.787 -1.494 2.514 O14 GXB 137 GXB C57 C57 C 0 1 Y N N ? ? ? -24.638 -1.195 2.959 C57 GXB 138 GXB C60 C60 C 0 1 Y N N ? ? ? -24.228 0.943 1.916 C60 GXB 139 GXB C65 C65 C 0 1 Y N N ? ? ? -25.586 1.113 1.745 C65 GXB 140 GXB C68 C68 C 0 1 Y N N ? ? ? -25.994 -1.013 2.782 C68 GXB 141 GXB C72 C72 C 0 1 Y N N ? ? ? -26.468 0.136 2.174 C72 GXB 142 GXB N14 N14 N 0 1 Y N N ? ? ? -28.352 -0.223 0.688 N14 GXB 143 GXB N15 N18 N 0 1 Y N N ? ? ? -27.848 0.090 -0.453 N15 GXB 144 GXB C76 C76 C 0 1 Y N N ? ? ? -29.314 -1.153 0.486 C76 GXB 145 GXB N16 N19 N 0 1 Y N N ? ? ? -28.421 -0.579 -1.390 N16 GXB 146 GXB C78 C78 C 0 1 Y N N ? ? ? -29.350 -1.374 -0.848 C78 GXB 147 GXB CBL CBL C 0 1 N N N ? ? ? -30.258 -2.329 -1.580 CBL GXB 148 GXB OBL OBL O 0 1 N N N ? ? ? -31.106 -2.994 -0.641 OBL GXB 149 GXB CBA CBA C 0 1 N N R ? ? ? -32.079 -3.851 -1.242 CBA GXB 150 GXB OBA OBA O 0 1 N N N ? ? ? -31.429 -4.757 -2.136 OBA GXB 151 GXB CBB CBB C 0 1 N N N ? ? ? -32.804 -4.644 -0.152 CBB GXB 152 GXB CBK CBK C 0 1 N N N ? ? ? -33.077 -3.020 -2.007 CBK GXB 153 GXB OBK OBK O 0 1 N N N ? ? ? -34.090 -3.616 -2.655 OBK GXB 154 GXB OBM OBM O 0 1 N N N ? ? ? -32.965 -1.817 -2.037 OBM GXB 155 GXB CBE CBE C 0 1 N N S ? ? ? -30.438 -5.579 -1.515 CBE GXB 156 GXB CBC CBC C 0 1 N N S ? ? ? -31.792 -5.531 0.582 CBC GXB 157 GXB CBD CBD C 0 1 N N R ? ? ? -31.097 -6.441 -0.435 CBD GXB 158 GXB OBC OBC O 0 1 N N N ? ? ? -30.820 -4.710 1.231 OBC GXB 159 GXB NBD NBD N 0 1 N N N ? ? ? -32.077 -7.321 -1.048 NBD GXB 160 GXB CBF CBF C 0 1 N N N ? ? ? -32.291 -8.504 -0.450 CBF GXB 161 GXB CBG CBG C 0 1 N N N ? ? ? -33.293 -9.470 -1.029 CBG GXB 162 GXB OBF OBF O 0 1 N N N ? ? ? -31.681 -8.795 0.551 OBF GXB 163 GXB CBH CBH C 0 1 N N R ? ? ? -29.793 -6.483 -2.567 CBH GXB 164 GXB CBI CBI C 0 1 N N R ? ? ? -29.136 -5.621 -3.646 CBI GXB 165 GXB OBH OBH O 0 1 N N N ? ? ? -28.803 -7.305 -1.945 OBH GXB 166 GXB CBJ CBJ C 0 1 N N N ? ? ? -28.490 -6.525 -4.698 CBJ GXB 167 GXB OBI OBI O 0 1 N N N ? ? ? -30.126 -4.799 -4.267 OBI GXB 168 GXB OBJ OBJ O 0 1 N N N ? ? ? -27.778 -5.723 -5.643 OBJ GXB 169 GXB H5 H5 H 0 1 N N N ? ? ? 26.639 -0.462 -4.892 H5 GXB 170 GXB H10 H10 H 0 1 N N N ? ? ? 26.230 -2.193 -4.958 H10 GXB 171 GXB H23 H23 H 0 1 N N N ? ? ? 24.917 1.211 -4.570 H23 GXB 172 GXB H24 H24 H 0 1 N N N ? ? ? 23.937 -2.938 -4.738 H24 GXB 173 GXB H25 H25 H 0 1 N N N ? ? ? 21.560 -2.377 -5.023 H25 GXB 174 GXB H26 H26 H 0 1 N N N ? ? ? 22.544 1.794 -4.854 H26 GXB 175 GXB H27 H27 H 0 1 N N N ? ? ? 18.236 2.281 -4.127 H27 GXB 176 GXB H28 H28 H 0 1 N N N ? ? ? 18.098 1.051 -5.407 H28 GXB 177 GXB H29 H29 H 0 1 N N N ? ? ? 20.148 1.924 -2.450 H29 GXB 178 GXB H30 H30 H 0 1 N N N ? ? ? 21.619 1.204 -3.146 H30 GXB 179 GXB H31 H31 H 0 1 N N N ? ? ? 21.565 2.957 -4.946 H31 GXB 180 GXB H32 H32 H 0 1 N N N ? ? ? 20.181 3.712 -4.120 H32 GXB 181 GXB H33 H33 H 0 1 N N N ? ? ? 22.278 3.410 -2.252 H33 GXB 182 GXB H34 H34 H 0 1 N N N ? ? ? 22.933 5.924 -1.536 H34 GXB 183 GXB H35 H35 H 0 1 N N N ? ? ? 24.316 5.169 -2.363 H35 GXB 184 GXB H36 H36 H 0 1 N N N ? ? ? 24.268 6.959 -4.078 H36 GXB 185 GXB H37 H37 H 0 1 N N N ? ? ? 22.885 7.714 -3.251 H37 GXB 186 GXB H38 H38 H 0 1 N N N ? ? ? 24.924 9.473 -3.363 H38 GXB 187 GXB H39 H39 H 0 1 N N N ? ? ? 25.808 9.529 -1.935 H39 GXB 188 GXB H40 H40 H 0 1 N N N ? ? ? 17.937 -0.724 -3.683 H40 GXB 189 GXB H41 H41 H 0 1 N N N ? ? ? 18.074 0.505 -2.404 H41 GXB 190 GXB H42 H42 H 0 1 N N N ? ? ? 15.932 1.221 -4.099 H42 GXB 191 GXB H43 H43 H 0 1 N N N ? ? ? 13.745 1.119 -2.527 H43 GXB 192 GXB H44 H44 H 0 1 N N N ? ? ? 13.607 -0.111 -3.807 H44 GXB 193 GXB H45 H45 H 0 1 N N N ? ? ? 13.445 -1.886 -2.084 H45 GXB 194 GXB H46 H46 H 0 1 N N N ? ? ? 13.583 -0.657 -0.804 H46 GXB 195 GXB H47 H47 H 0 1 N N N ? ? ? 11.258 -1.989 -0.512 H47 GXB 196 GXB H48 H48 H 0 1 N N N ? ? ? 9.253 -0.043 -0.928 H48 GXB 197 GXB H49 H49 H 0 1 N N N ? ? ? 9.116 -1.273 -2.207 H49 GXB 198 GXB H50 H50 H 0 1 N N N ? ? ? 7.665 -1.898 -0.337 H50 GXB 199 GXB H51 H51 H 0 1 N N N ? ? ? 9.024 -3.045 -0.428 H51 GXB 200 GXB H52 H52 H 0 1 N N N ? ? ? 7.408 -2.394 2.045 H52 GXB 201 GXB H53 H53 H 0 1 N N N ? ? ? 8.767 -3.540 1.954 H53 GXB 202 GXB H54 H54 H 0 1 N N N ? ? ? 8.553 -2.733 4.255 H54 GXB 203 GXB H55 H55 H 0 1 N N N ? ? ? 10.046 -2.075 3.544 H55 GXB 204 GXB H58 H58 H 0 1 N N N ? ? ? 8.472 -0.857 5.823 H58 GXB 205 GXB H59 H59 H 0 1 N N N ? ? ? 9.965 -0.198 5.112 H59 GXB 206 GXB H60 H60 H 0 1 N N N ? ? ? 8.697 1.625 6.141 H60 GXB 207 GXB H61 H61 H 0 1 N N N ? ? ? 8.665 1.821 4.372 H61 GXB 208 GXB H62 H62 H 0 1 N N N ? ? ? 6.403 0.314 5.142 H62 GXB 209 GXB H63 H63 H 0 1 N N N ? ? ? 4.291 1.839 4.453 H63 GXB 210 GXB H64 H64 H 0 1 N N N ? ? ? 4.323 1.644 6.222 H64 GXB 211 GXB H65 H65 H 0 1 N N N ? ? ? 4.476 4.104 6.490 H65 GXB 212 GXB H66 H66 H 0 1 N N N ? ? ? 4.444 4.299 4.721 H66 GXB 213 GXB H67 H67 H 0 1 N N N ? ? ? 2.363 5.629 5.801 H67 GXB 214 GXB H68 H68 H 0 1 N N N ? ? ? 0.070 4.318 4.802 H68 GXB 215 GXB H69 H69 H 0 1 N N N ? ? ? 0.102 4.123 6.571 H69 GXB 216 GXB H70 H70 H 0 1 N N N ? ? ? -1.195 6.122 6.009 H70 GXB 217 GXB H71 H71 H 0 1 N N N ? ? ? 0.325 6.615 6.793 H71 GXB 218 GXB H72 H72 H 0 1 N N N ? ? ? -1.324 8.295 4.892 H72 GXB 219 GXB H73 H73 H 0 1 N N N ? ? ? 0.195 8.788 5.676 H73 GXB 220 GXB H74 H74 H 0 1 N N N ? ? ? -0.097 10.076 3.615 H74 GXB 221 GXB H75 H75 H 0 1 N N N ? ? ? 1.260 8.943 3.406 H75 GXB 222 GXB H76 H76 H 0 1 N N N ? ? ? -0.440 10.111 1.193 H76 GXB 223 GXB H77 H77 H 0 1 N N N ? ? ? 0.916 8.977 0.984 H77 GXB 224 GXB H78 H78 H 0 1 N N N ? ? ? -0.602 8.769 -0.925 H78 GXB 225 GXB H79 H79 H 0 1 N N N ? ? ? -0.699 7.289 0.060 H79 GXB 226 GXB H80 H80 H 0 1 N N N ? ? ? -2.680 9.090 0.960 H80 GXB 227 GXB H81 H81 H 0 1 N N N ? ? ? -5.019 7.844 0.468 H81 GXB 228 GXB H82 H82 H 0 1 N N N ? ? ? -4.922 9.323 -0.517 H82 GXB 229 GXB H83 H83 H 0 1 N N N ? ? ? -5.152 7.965 -2.579 H83 GXB 230 GXB H84 H84 H 0 1 N N N ? ? ? -5.249 6.486 -1.594 H84 GXB 231 GXB H85 H85 H 0 1 N N N ? ? ? -7.490 6.720 -3.071 H85 GXB 232 GXB H86 H86 H 0 1 N N N ? ? ? -9.569 7.041 -1.186 H86 GXB 233 GXB H87 H87 H 0 1 N N N ? ? ? -9.472 8.520 -2.171 H87 GXB 234 GXB H88 H88 H 0 1 N N N ? ? ? -11.077 6.981 -3.194 H88 GXB 235 GXB H89 H89 H 0 1 N N N ? ? ? -9.639 7.098 -4.236 H89 GXB 236 GXB H90 H90 H 0 1 N N N ? ? ? -11.568 4.771 -4.121 H90 GXB 237 GXB H91 H91 H 0 1 N N N ? ? ? -10.130 4.888 -5.163 H91 GXB 238 GXB H92 H92 H 0 1 N N N ? ? ? -10.661 2.527 -4.794 H92 GXB 239 GXB H93 H93 H 0 1 N N N ? ? ? -9.147 2.922 -3.945 H93 GXB 240 GXB H94 H94 H 0 1 N N N ? ? ? -11.054 0.682 -3.236 H94 GXB 241 GXB H95 H95 H 0 1 N N N ? ? ? -9.540 1.077 -2.387 H95 GXB 242 GXB H96 H96 H 0 1 N N N ? ? ? -11.044 -0.084 -0.843 H96 GXB 243 GXB H97 H97 H 0 1 N N N ? ? ? -10.888 1.615 -0.336 H97 GXB 244 GXB H98 H98 H 0 1 N N N ? ? ? -13.109 1.403 -2.067 H98 GXB 245 GXB H99 H99 H 0 1 N N N ? ? ? -15.233 2.078 -0.551 H99 GXB 246 GXB H100 H100 H 0 0 N N N ? ? ? -15.389 0.379 -1.059 H100 GXB 247 GXB H101 H101 H 0 0 N N N ? ? ? -15.443 -0.326 1.318 H101 GXB 248 GXB H102 H102 H 0 0 N N N ? ? ? -15.287 1.373 1.825 H102 GXB 249 GXB H103 H103 H 0 0 N N N ? ? ? -17.567 0.348 2.834 H103 GXB 250 GXB H104 H104 H 0 0 N N N ? ? ? -19.632 1.836 1.610 H104 GXB 251 GXB H105 H105 H 0 0 N N N ? ? ? -19.788 0.137 1.102 H105 GXB 252 GXB H106 H106 H 0 0 N N N ? ? ? -19.843 -0.568 3.479 H106 GXB 253 GXB H107 H107 H 0 0 N N N ? ? ? -19.687 1.131 3.987 H107 GXB 254 GXB C10 C92 C 0 1 N N N ? ? ? -27.950 0.328 1.985 C10 GXB 255 GXB H56 H56 H 0 1 N N N ? ? ? -29.929 -1.624 1.239 H56 GXB 256 GXB H57 H57 H 0 1 N N N ? ? ? -26.687 -1.770 3.118 H57 GXB 257 GXB H108 H108 H 0 0 N N N ? ? ? -24.270 -2.093 3.433 H108 GXB 258 GXB H110 H110 H 0 0 N N N ? ? ? -23.541 1.707 1.581 H110 GXB 259 GXB H109 H109 H 0 0 N N N ? ? ? -25.963 2.010 1.276 H109 GXB 260 GXB H111 H111 H 0 0 N N N ? ? ? -27.342 -6.232 -6.340 H111 GXB 261 GXB H113 H113 H 0 0 N N N ? ? ? -28.090 -6.809 -1.520 H113 GXB 262 GXB H112 H112 H 0 0 N N N ? ? ? -30.838 -5.295 -4.693 H112 GXB 263 GXB H116 H116 H 0 0 N N N ? ? ? -27.799 -7.213 -4.211 H116 GXB 264 GXB H117 H117 H 0 0 N N N ? ? ? -29.265 -7.092 -5.214 H117 GXB 265 GXB H115 H115 H 0 0 N N N ? ? ? -28.372 -4.989 -3.192 H115 GXB 266 GXB H114 H114 H 0 0 N N N ? ? ? -30.556 -7.115 -3.021 H114 GXB 267 GXB H119 H119 H 0 0 N N N ? ? ? -29.675 -4.948 -1.060 H119 GXB 268 GXB H118 H118 H 0 0 N N N ? ? ? -30.337 -7.037 0.070 H118 GXB 269 GXB H120 H120 H 0 0 N N N ? ? ? -32.311 -6.140 1.322 H120 GXB 270 GXB H121 H121 H 0 0 N N N ? ? ? -33.264 -3.954 0.556 H121 GXB 271 GXB H122 H122 H 0 0 N N N ? ? ? -31.192 -4.102 1.885 H122 GXB 272 GXB H123 H123 H 0 0 N N N ? ? ? -33.573 -5.268 -0.606 H123 GXB 273 GXB H124 H124 H 0 0 N N N ? ? ? -33.740 -9.037 -1.924 H124 GXB 274 GXB H125 H125 H 0 0 N N N ? ? ? -32.792 -10.402 -1.288 H125 GXB 275 GXB H126 H126 H 0 0 N N N ? ? ? -34.073 -9.668 -0.294 H126 GXB 276 GXB H127 H127 H 0 0 N N N ? ? ? -34.705 -3.042 -3.132 H127 GXB 277 GXB H128 H128 H 0 0 N N N ? ? ? -30.869 -1.776 -2.293 H128 GXB 278 GXB H129 H129 H 0 0 N N N ? ? ? -29.657 -3.067 -2.112 H129 GXB 279 GXB H131 H131 H 0 0 N N N ? ? ? -28.488 -0.186 2.781 H131 GXB 280 GXB H130 H130 H 0 0 N N N ? ? ? -28.186 1.392 2.016 H130 GXB 281 GXB H132 H132 H 0 0 N N N ? ? ? -23.200 1.791 3.578 H132 GXB 282 GXB H133 H133 H 0 0 N N N ? ? ? -21.667 2.351 4.289 H133 GXB 283 GXB H134 H134 H 0 0 N N N ? ? ? -20.872 3.116 2.120 H134 GXB 284 GXB H135 H135 H 0 0 N N N ? ? ? -22.281 2.398 1.303 H135 GXB 285 GXB H136 H136 H 0 0 N N N ? ? ? -23.214 4.214 3.255 H136 GXB 286 GXB H139 H139 H 0 0 N N N ? ? ? -23.965 6.299 2.719 H139 GXB 287 GXB H137 H137 H 0 0 N N N ? ? ? -22.762 7.214 1.779 H137 GXB 288 GXB H138 H138 H 0 0 N N N ? ? ? -24.171 6.497 0.962 H138 GXB 289 # # 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 # # 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 1.03 "InChI=1S/C92H139N19O39/c1-58(114)94-22-32-108(87(133)63-8-4-61(5-9-63)50-110-52-65(104-106-110)56-145-91(89(135)136)48-67(117)83(147-59(2)115)85(149-91)81(131)69(119)54-112)33-24-96-73(123)14-16-75(125)98-26-36-139-42-44-141-38-28-100-77(127)18-20-79(129)102-30-40-143-46-47-144-41-31-103-80(130)21-19-78(128)101-29-39-142-45-43-140-37-27-99-76(126)17-15-74(124)97-25-35-109(34-23-95-72(122)13-12-71(93)121)88(134)64-10-6-62(7-11-64)51-111-53-66(105-107-111)57-146-92(90(137)138)49-68(118)84(148-60(3)116)86(150-92)82(132)70(120)55-113/h4-11,52-53,67-70,81-86,112-113,117-120,131-132H,12-51,54-57H2,1-3H3,(H2,93,121)(H,94,114)(H,95,122)(H,96,123)(H,97,124)(H,98,125)(H,99,126)(H,100,127)(H,101,128)(H,102,129)(H,103,130)(H,135,136)(H,137,138)/t67?,68-,69?,70+,81?,82+,83?,84+,85?,86-,91?,92+/m0/s1" GXB InChIKey InChI 1.03 NBOMXQZYLQVMQG-PGDFXJOBSA-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](OC(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(OC(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](OC(C)=O)[CH](O3)[CH](O)[CH](O)CO)C(O)=O)nn2)cc1)C(=O)c4ccc(Cn5cc(COC6(CC(O)C(OC(C)=O)C(O6)C(O)C(O)CO)C(O)=O)nn5)cc4" GXB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "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)OC(=O)C)O)C(=O)O)C(=O)c4ccc(cc4)Cn5cc(nn5)COC6(CC(C(C(O6)C(C(CO)O)O)OC(=O)C)O)C(=O)O" GXB SMILES "OpenEye OEToolkits" 2.0.6 "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)OC(=O)C)O)C(=O)O)C(=O)c4ccc(cc4)Cn5cc(nn5)COC6(CC(C(C(O6)C(C(CO)O)O)OC(=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 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[[1-[[4-[2-acetamidoethyl-[2-[[4-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[[4-[[4-[[(2~{R},4~{S},5~{R},6~{S})-5-acetyloxy-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]carbamoyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-5-acetyloxy-4-oxidanyl-6-[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 ##