data_C8L # _chem_comp.id C8L _chem_comp.name "Cucurbit[8]uril" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H48 N32 O16" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-05 _chem_comp.pdbx_modified_date 2017-05-19 _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 1329.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C8L _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5N10 _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 C8L O15 O1 O 0 1 N N N 7.236 39.911 33.856 7.236 39.911 33.856 O15 C8L 1 C8L C47 C1 C 0 1 N N N 6.228 39.378 33.420 6.228 39.378 33.420 C47 C8L 2 C8L N31 N1 N 0 1 N N R 5.262 39.998 32.674 5.262 39.998 32.674 N31 C8L 3 C8L C29 C2 C 0 1 N N N 4.123 39.142 32.421 4.123 39.142 32.421 C29 C8L 4 C8L C46 C3 C 0 1 N N N 5.216 41.435 32.541 5.216 41.435 32.541 C46 C8L 5 C8L N30 N2 N 0 1 N N S 5.274 41.958 31.195 5.274 41.958 31.195 N30 C8L 6 C8L C26 C4 C 0 1 N N N 4.217 41.856 30.202 4.217 41.856 30.202 C26 C8L 7 C8L C45 C5 C 0 1 N N N 6.253 42.836 30.812 6.253 42.836 30.812 C45 C8L 8 C8L O14 O2 O 0 1 N N N 7.238 43.134 31.466 7.238 43.134 31.466 O14 C8L 9 C8L N29 N3 N 0 1 N N R 5.927 43.350 29.594 5.927 43.350 29.594 N29 C8L 10 C8L C25 C6 C 0 1 N N N 4.674 42.837 29.090 4.674 42.837 29.090 C25 C8L 11 C8L C44 C7 C 0 1 N N N 6.618 44.483 29.028 6.618 44.483 29.028 C44 C8L 12 C8L N28 N4 N 0 1 N N S 7.438 44.166 27.887 7.438 44.166 27.887 N28 C8L 13 C8L C22 C8 C 0 1 N N N 6.945 44.089 26.533 6.945 44.089 26.533 C22 C8L 14 C8L C43 C9 C 0 1 N N N 8.803 44.116 27.954 8.803 44.116 27.954 C43 C8L 15 C8L O13 O3 O 0 1 N N N 9.469 44.261 28.970 9.469 44.261 28.970 O13 C8L 16 C8L N27 N5 N 0 1 N N R 9.290 44.060 26.682 9.290 44.060 26.682 N27 C8L 17 C8L C21 C10 C 0 1 N N N 8.239 44.073 25.685 8.239 44.073 25.685 C21 C8L 18 C8L C42 C11 C 0 1 N N N 10.680 44.319 26.381 10.680 44.319 26.381 C42 C8L 19 C8L N26 N6 N 0 1 N N S 11.408 43.189 25.863 11.408 43.189 25.863 N26 C8L 20 C8L C18 C12 C 0 1 N N N 11.384 42.773 24.478 11.384 42.773 24.478 C18 C8L 21 C8L C41 C13 C 0 1 N N N 12.390 42.563 26.582 12.390 42.563 26.582 C41 C8L 22 C8L O12 O4 O 0 1 N N N 12.669 42.789 27.751 12.669 42.789 27.751 O12 C8L 23 C8L N25 N7 N 0 1 N N R 13.080 41.739 25.741 13.080 41.739 25.741 N25 C8L 24 C8L C17 C14 C 0 1 N N N 12.550 41.758 24.391 12.550 41.758 24.391 C17 C8L 25 C8L C40 C15 C 0 1 N N N 14.379 41.210 26.090 14.379 41.210 26.090 C40 C8L 26 C8L N24 N8 N 0 1 N N S 14.458 39.772 26.234 14.458 39.772 26.234 N24 C8L 27 C8L C14 C16 C 0 1 N N N 14.483 38.831 25.134 14.483 38.831 25.134 C14 C8L 28 C8L C39 C17 C 0 1 N N N 14.707 39.174 27.439 14.707 39.174 27.439 C39 C8L 29 C8L O11 O5 O 0 1 N N N 14.789 39.745 28.514 14.789 39.745 28.514 O11 C8L 30 C8L N23 N9 N 0 1 N N R 14.927 37.839 27.225 14.927 37.839 27.225 N23 C8L 31 C8L C13 C18 C 0 1 N N N 14.833 37.486 25.823 14.833 37.486 25.823 C13 C8L 32 C8L C38 C19 C 0 1 N N N 15.586 37.010 28.210 15.586 37.010 28.210 C38 C8L 33 C8L N22 N10 N 0 1 N N S 14.804 35.896 28.705 14.804 35.896 28.705 N22 C8L 34 C8L C10 C20 C 0 1 N N N 14.590 34.664 27.967 14.590 34.664 27.967 C10 C8L 35 C8L C37 C21 C 0 1 N N N 14.450 35.787 30.019 14.450 35.787 30.019 C37 C8L 36 C8L O10 O6 O 0 1 N N N 14.605 36.644 30.874 14.605 36.644 30.874 O10 C8L 37 C8L N21 N11 N 0 1 N N R 13.998 34.512 30.239 13.998 34.512 30.239 N21 C8L 38 C8L C9 C22 C 0 1 N N N 14.004 33.710 29.038 14.004 33.710 29.038 C9 C8L 39 C8L C36 C23 C 0 1 N N N 13.843 33.965 31.568 13.843 33.965 31.568 C36 C8L 40 C8L N20 N12 N 0 1 N N S 12.480 33.678 31.958 12.480 33.678 31.958 N20 C8L 41 C8L C6 C24 C 0 1 N N N 11.754 32.495 31.540 11.754 32.495 31.540 C6 C8L 42 C8L C35 C25 C 0 1 N N N 11.850 34.350 32.964 11.850 34.350 32.964 C35 C8L 43 C8L O9 O7 O 0 1 N N N 12.289 35.325 33.551 12.289 35.325 33.551 O9 C8L 44 C8L N19 N13 N 0 1 N N R 10.703 33.668 33.289 10.703 33.668 33.289 N19 C8L 45 C8L C5 C26 C 0 1 N N N 10.523 32.482 32.477 10.523 32.482 32.477 C5 C8L 46 C8L C34 C27 C 0 1 N N N 9.935 33.956 34.476 9.935 33.956 34.476 C34 C8L 47 C8L N18 N14 N 0 1 N N S 8.633 34.552 34.249 8.633 34.552 34.249 N18 C8L 48 C8L C2 C28 C 0 1 N N N 7.436 33.812 33.888 7.436 33.812 33.888 C2 C8L 49 C8L C33 C29 C 0 1 N N N 8.382 35.873 34.478 8.382 35.873 34.478 C33 C8L 50 C8L O8 O8 O 0 1 N N N 9.208 36.711 34.817 9.208 36.711 34.817 O8 C8L 51 C8L N17 N15 N 0 1 N N R 7.034 36.092 34.317 7.034 36.092 34.317 N17 C8L 52 C8L C32 C30 C 0 1 N N N 6.406 37.314 34.769 6.406 37.314 34.769 C32 C8L 53 C8L C1 C31 C 0 1 N N N 6.313 34.869 34.018 6.313 34.869 34.018 C1 C8L 54 C8L N16 N16 N 0 1 N N S 5.786 38.117 33.735 5.786 38.117 33.735 N16 C8L 55 C8L C30 C32 C 0 1 N N N 4.473 37.842 33.191 4.473 37.842 33.191 C30 C8L 56 C8L N15 N17 N 0 1 N N N 4.433 36.826 32.162 4.433 36.826 32.162 N15 C8L 57 C8L C C33 C 0 1 N N N 4.382 35.409 32.436 4.382 35.409 32.436 C C8L 58 C8L C31 C34 C 0 1 N N N 4.155 37.341 30.927 4.155 37.341 30.927 C31 C8L 59 C8L O7 O9 O 0 1 N N N 3.906 36.689 29.934 3.906 36.689 29.934 O7 C8L 60 C8L N14 N18 N 0 1 N N N 3.974 38.693 31.054 3.974 38.693 31.054 N14 C8L 61 C8L C28 C35 C 0 1 N N N 3.341 39.471 30.011 3.341 39.471 30.011 C28 C8L 62 C8L N13 N19 N 0 1 N N N 4.111 40.587 29.506 4.111 40.587 29.506 N13 C8L 63 C8L C27 C36 C 0 1 N N N 4.454 40.691 28.181 4.454 40.691 28.181 C27 C8L 64 C8L O6 O10 O 0 1 N N N 4.288 39.821 27.335 4.288 39.821 27.335 O6 C8L 65 C8L N12 N20 N 0 1 N N N 4.788 41.994 27.918 4.788 41.994 27.918 N12 C8L 66 C8L C24 C37 C 0 1 N N N 4.939 42.499 26.564 4.939 42.499 26.564 C24 C8L 67 C8L N11 N21 N 0 1 N N N 6.290 42.843 26.175 6.290 42.843 26.175 N11 C8L 68 C8L C23 C38 C 0 1 N N N 6.984 42.153 25.212 6.984 42.153 25.212 C23 C8L 69 C8L O5 O11 O 0 1 N N N 6.597 41.142 24.637 6.597 41.142 24.637 O5 C8L 70 C8L N10 N22 N 0 1 N N N 8.109 42.866 24.899 8.109 42.866 24.899 N10 C8L 71 C8L C20 C39 C 0 1 N N N 8.936 42.556 23.754 8.936 42.556 23.754 C20 C8L 72 C8L N9 N23 N 0 1 N N N 10.227 41.993 24.078 10.227 41.993 24.078 N9 C8L 73 C8L C19 C40 C 0 1 N N N 10.549 40.695 23.790 10.549 40.695 23.790 C19 C8L 74 C8L O4 O12 O 0 1 N N N 9.782 39.858 23.342 9.782 39.858 23.342 O4 C8L 75 C8L N8 N24 N 0 1 N N N 11.899 40.538 23.957 11.899 40.538 23.957 N8 C8L 76 C8L C16 C41 C 0 1 N N N 12.617 39.384 23.466 12.617 39.384 23.466 C16 C8L 77 C8L N7 N25 N 0 1 N N N 13.208 38.556 24.493 13.208 38.556 24.493 N7 C8L 78 C8L C15 C42 C 0 1 N N N 12.786 37.268 24.702 12.786 37.268 24.702 C15 C8L 79 C8L O3 O13 O 0 1 N N N 11.833 36.739 24.154 11.833 36.739 24.154 O3 C8L 80 C8L N6 N26 N 0 1 N N N 13.723 36.627 25.467 13.723 36.627 25.467 N6 C8L 81 C8L C12 C43 C 0 1 N N N 13.754 35.187 25.606 13.754 35.187 25.606 C12 C8L 82 C8L N5 N27 N 0 1 N N N 13.558 34.703 26.951 13.558 34.703 26.951 N5 C8L 83 C8L C11 C44 C 0 1 N N N 12.454 33.965 27.300 12.454 33.965 27.300 C11 C8L 84 C8L O2 O14 O 0 1 N N N 11.480 33.766 26.591 11.480 33.766 26.591 O2 C8L 85 C8L N4 N28 N 0 1 N N N 12.697 33.373 28.505 12.697 33.373 28.505 N4 C8L 86 C8L C8 C45 C 0 1 N N N 11.897 32.275 29.000 11.897 32.275 29.000 C8 C8L 87 C8L N3 N29 N 0 1 N N N 11.168 32.552 30.214 11.168 32.552 30.214 N3 C8L 88 C8L C7 C46 C 0 1 N N N 9.798 32.585 30.253 9.798 32.585 30.253 C7 C8L 89 C8L O1 O15 O 0 1 N N N 9.053 32.593 29.280 9.053 32.593 29.280 O1 C8L 90 C8L N2 N30 N 0 1 N N N 9.403 32.523 31.558 9.403 32.523 31.558 N2 C8L 91 C8L C4 C47 C 0 1 N N N 8.038 32.263 31.944 8.038 32.263 31.944 C4 C8L 92 C8L N1 N31 N 0 1 N N N 7.347 33.401 32.500 7.347 33.401 32.500 N1 C8L 93 C8L C3 C48 C 0 1 N N N 6.309 34.007 31.844 6.309 34.007 31.844 C3 C8L 94 C8L N N32 N 0 1 N N N 5.669 34.826 32.719 5.669 34.826 32.719 N C8L 95 C8L O O16 O 0 1 N N N 5.965 33.780 30.691 5.965 33.780 30.691 O C8L 96 C8L H30 H1 H 0 1 N N N 3.191 39.577 32.812 3.191 39.577 32.812 H30 C8L 97 C8L H46 H2 H 0 1 N N N 6.069 41.850 33.098 6.069 41.850 33.098 H46 C8L 98 C8L H47 H3 H 0 1 N N N 4.277 41.783 32.995 4.277 41.783 32.995 H47 C8L 99 C8L H27 H4 H 0 1 N N N 3.247 42.174 30.611 3.247 42.174 30.611 H27 C8L 100 C8L H26 H5 H 0 1 N N N 3.929 43.634 28.952 3.928 43.634 28.952 H26 C8L 101 C8L H44 H6 H 0 1 N N N 7.263 44.917 29.806 7.263 44.917 29.806 H44 C8L 102 C8L H45 H7 H 0 1 N N N 5.867 45.225 28.718 5.867 45.225 28.718 H45 C8L 103 C8L H23 H8 H 0 1 N N N 6.329 44.962 26.272 6.328 44.962 26.272 H23 C8L 104 C8L H22 H9 H 0 1 N N N 8.290 44.970 25.050 8.290 44.970 25.050 H22 C8L 105 C8L H42 H10 H 0 1 N N N 11.174 44.649 27.306 11.175 44.649 27.306 H42 C8L 106 C8L H43 H11 H 0 1 N N N 10.724 45.125 25.634 10.724 45.125 25.634 H43 C8L 107 C8L H19 H12 H 0 1 N N N 11.561 43.617 23.795 11.561 43.617 23.795 H19 C8L 108 C8L H18 H13 H 0 1 N N N 13.301 42.101 23.663 13.301 42.100 23.663 H18 C8L 109 C8L H40 H14 H 0 1 N N N 15.087 41.509 25.303 15.087 41.509 25.303 H40 C8L 110 C8L H41 H15 H 0 1 N N N 14.681 41.662 27.046 14.681 41.662 27.046 H41 C8L 111 C8L H15 H16 H 0 1 N N N 15.257 39.091 24.397 15.257 39.090 24.397 H15 C8L 112 C8L H14 H17 H 0 1 N N N 15.787 37.099 25.437 15.787 37.099 25.437 H14 C8L 113 C8L H39 H18 H 0 1 N N N 16.503 36.606 27.756 16.503 36.606 27.756 H39 C8L 114 C8L H38 H19 H 0 1 N N N 15.851 37.646 29.067 15.851 37.646 29.067 H38 C8L 115 C8L H11 H20 H 0 1 N N N 15.533 34.259 27.573 15.533 34.259 27.573 H11 C8L 116 C8L H10 H21 H 0 1 N N N 14.641 32.820 29.145 14.641 32.820 29.145 H10 C8L 117 C8L H36 H22 H 0 1 N N N 14.417 33.028 31.620 14.417 33.028 31.620 H36 C8L 118 C8L H37 H23 H 0 1 N N N 14.257 34.689 32.285 14.257 34.689 32.285 H37 C8L 119 C8L H7 H24 H 0 1 N N N 12.350 31.581 31.682 12.350 31.581 31.682 H7 C8L 120 C8L H6 H25 H 0 1 N N N 10.517 31.567 33.087 10.517 31.567 33.087 H6 C8L 121 C8L H34 H26 H 0 1 N N N 9.785 33.012 35.020 9.785 33.012 35.020 H34 C8L 122 C8L H35 H27 H 0 1 N N N 10.521 34.649 35.099 10.521 34.648 35.098 H35 C8L 123 C8L H3 H28 H 0 1 N N N 7.253 32.973 34.575 7.253 32.973 34.575 H3 C8L 124 C8L H33 H29 H 0 1 N N N 7.175 37.929 35.260 7.175 37.929 35.260 H33 C8L 125 C8L H32 H30 H 0 1 N N N 5.630 37.045 35.500 5.630 37.045 35.500 H32 C8L 126 C8L H2 H31 H 0 1 N N N 5.620 34.595 34.827 5.620 34.595 34.827 H2 C8L 127 C8L H31 H32 H 0 1 N N N 3.732 37.654 33.982 3.732 37.654 33.982 H31 C8L 128 C8L H H33 H 0 1 N N N 3.729 35.247 33.306 3.729 35.247 33.306 H C8L 129 C8L H1 H34 H 0 1 N N N 3.956 34.901 31.558 3.956 34.901 31.558 H1 C8L 130 C8L H28 H35 H 0 1 N N N 2.395 39.866 30.411 2.395 39.866 30.411 H28 C8L 131 C8L H29 H36 H 0 1 N N N 3.130 38.797 29.168 3.130 38.797 29.168 H29 C8L 132 C8L H24 H37 H 0 1 N N N 4.318 43.402 26.468 4.318 43.402 26.468 H24 C8L 133 C8L H25 H38 H 0 1 N N N 4.573 41.727 25.871 4.573 41.727 25.871 H25 C8L 134 C8L H21 H39 H 0 1 N N N 9.099 43.485 23.187 9.099 43.485 23.187 H21 C8L 135 C8L H20 H40 H 0 1 N N N 8.395 41.833 23.126 8.395 41.833 23.126 H20 C8L 136 C8L H16 H41 H 0 1 N N N 11.915 38.764 22.889 11.915 38.764 22.889 H16 C8L 137 C8L H17 H42 H 0 1 N N N 13.423 39.738 22.806 13.423 39.738 22.806 H17 C8L 138 C8L H13 H43 H 0 1 N N N 12.960 34.765 24.972 12.960 34.765 24.972 H13 C8L 139 C8L H12 H44 H 0 1 N N N 14.733 34.831 25.254 14.733 34.831 25.254 H12 C8L 140 C8L H8 H45 H 0 1 N N N 11.171 32.003 28.220 11.171 32.003 28.220 H8 C8L 141 C8L H9 H46 H 0 1 N N N 12.567 31.423 29.191 12.567 31.423 29.191 H9 C8L 142 C8L H5 H47 H 0 1 N N N 7.487 31.928 31.053 7.487 31.928 31.053 H5 C8L 143 C8L H4 H48 H 0 1 N N N 8.041 31.461 32.697 8.040 31.461 32.697 H4 C8L 144 # 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 C8L O4 C19 DOUB N N 1 C8L C16 N8 SING N N 2 C8L C16 N7 SING N N 3 C8L C20 N9 SING N N 4 C8L C20 N10 SING N N 5 C8L C19 N8 SING N N 6 C8L C19 N9 SING N N 7 C8L N8 C17 SING N N 8 C8L N9 C18 SING N N 9 C8L O3 C15 DOUB N N 10 C8L C17 C18 SING N N 11 C8L C17 N25 SING N N 12 C8L C18 N26 SING N N 13 C8L N7 C15 SING N N 14 C8L N7 C14 SING N N 15 C8L O5 C23 DOUB N N 16 C8L C15 N6 SING N N 17 C8L N10 C23 SING N N 18 C8L N10 C21 SING N N 19 C8L C14 C13 SING N N 20 C8L C14 N24 SING N N 21 C8L C23 N11 SING N N 22 C8L N6 C12 SING N N 23 C8L N6 C13 SING N N 24 C8L C12 N5 SING N N 25 C8L C21 C22 SING N N 26 C8L C21 N27 SING N N 27 C8L N25 C40 SING N N 28 C8L N25 C41 SING N N 29 C8L C13 N23 SING N N 30 C8L N26 C42 SING N N 31 C8L N26 C41 SING N N 32 C8L C40 N24 SING N N 33 C8L N11 C22 SING N N 34 C8L N11 C24 SING N N 35 C8L N24 C39 SING N N 36 C8L C42 N27 SING N N 37 C8L C22 N28 SING N N 38 C8L C24 N12 SING N N 39 C8L C41 O12 DOUB N N 40 C8L O2 C11 DOUB N N 41 C8L N27 C43 SING N N 42 C8L N5 C11 SING N N 43 C8L N5 C10 SING N N 44 C8L N23 C39 SING N N 45 C8L N23 C38 SING N N 46 C8L C11 N4 SING N N 47 C8L O6 C27 DOUB N N 48 C8L C39 O11 DOUB N N 49 C8L N28 C43 SING N N 50 C8L N28 C44 SING N N 51 C8L N12 C27 SING N N 52 C8L N12 C25 SING N N 53 C8L C43 O13 DOUB N N 54 C8L C10 N22 SING N N 55 C8L C10 C9 SING N N 56 C8L C27 N13 SING N N 57 C8L C38 N22 SING N N 58 C8L N4 C8 SING N N 59 C8L N4 C9 SING N N 60 C8L N22 C37 SING N N 61 C8L C8 N3 SING N N 62 C8L C44 N29 SING N N 63 C8L C9 N21 SING N N 64 C8L C25 N29 SING N N 65 C8L C25 C26 SING N N 66 C8L O1 C7 DOUB N N 67 C8L N13 C28 SING N N 68 C8L N13 C26 SING N N 69 C8L N29 C45 SING N N 70 C8L O7 C31 DOUB N N 71 C8L C28 N14 SING N N 72 C8L C37 N21 SING N N 73 C8L C37 O10 DOUB N N 74 C8L C26 N30 SING N N 75 C8L N3 C7 SING N N 76 C8L N3 C6 SING N N 77 C8L N21 C36 SING N N 78 C8L C7 N2 SING N N 79 C8L O C3 DOUB N N 80 C8L C45 N30 SING N N 81 C8L C45 O14 DOUB N N 82 C8L C31 N14 SING N N 83 C8L C31 N15 SING N N 84 C8L N14 C29 SING N N 85 C8L N30 C46 SING N N 86 C8L C6 N20 SING N N 87 C8L C6 C5 SING N N 88 C8L N2 C4 SING N N 89 C8L N2 C5 SING N N 90 C8L C36 N20 SING N N 91 C8L C3 N1 SING N N 92 C8L C3 N SING N N 93 C8L C4 N1 SING N N 94 C8L N20 C35 SING N N 95 C8L N15 C SING N N 96 C8L N15 C30 SING N N 97 C8L C29 N31 SING N N 98 C8L C29 C30 SING N N 99 C8L C N SING N N 100 C8L C5 N19 SING N N 101 C8L N1 C2 SING N N 102 C8L C46 N31 SING N N 103 C8L N31 C47 SING N N 104 C8L N C1 SING N N 105 C8L C35 N19 SING N N 106 C8L C35 O9 DOUB N N 107 C8L C30 N16 SING N N 108 C8L N19 C34 SING N N 109 C8L C47 N16 SING N N 110 C8L C47 O15 DOUB N N 111 C8L N16 C32 SING N N 112 C8L C2 C1 SING N N 113 C8L C2 N18 SING N N 114 C8L C1 N17 SING N N 115 C8L N18 C34 SING N N 116 C8L N18 C33 SING N N 117 C8L N17 C33 SING N N 118 C8L N17 C32 SING N N 119 C8L C33 O8 DOUB N N 120 C8L C29 H30 SING N N 121 C8L C46 H46 SING N N 122 C8L C46 H47 SING N N 123 C8L C26 H27 SING N N 124 C8L C25 H26 SING N N 125 C8L C44 H44 SING N N 126 C8L C44 H45 SING N N 127 C8L C22 H23 SING N N 128 C8L C21 H22 SING N N 129 C8L C42 H42 SING N N 130 C8L C42 H43 SING N N 131 C8L C18 H19 SING N N 132 C8L C17 H18 SING N N 133 C8L C40 H40 SING N N 134 C8L C40 H41 SING N N 135 C8L C14 H15 SING N N 136 C8L C13 H14 SING N N 137 C8L C38 H39 SING N N 138 C8L C38 H38 SING N N 139 C8L C10 H11 SING N N 140 C8L C9 H10 SING N N 141 C8L C36 H36 SING N N 142 C8L C36 H37 SING N N 143 C8L C6 H7 SING N N 144 C8L C5 H6 SING N N 145 C8L C34 H34 SING N N 146 C8L C34 H35 SING N N 147 C8L C2 H3 SING N N 148 C8L C32 H33 SING N N 149 C8L C32 H32 SING N N 150 C8L C1 H2 SING N N 151 C8L C30 H31 SING N N 152 C8L C H SING N N 153 C8L C H1 SING N N 154 C8L C28 H28 SING N N 155 C8L C28 H29 SING N N 156 C8L C24 H24 SING N N 157 C8L C24 H25 SING N N 158 C8L C20 H21 SING N N 159 C8L C20 H20 SING N N 160 C8L C16 H16 SING N N 161 C8L C16 H17 SING N N 162 C8L C12 H13 SING N N 163 C8L C12 H12 SING N N 164 C8L C8 H8 SING N N 165 C8L C8 H9 SING N N 166 C8L C4 H5 SING N N 167 C8L C4 H4 SING N N 168 # 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 C8L InChI InChI 1.03 ;InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2/t17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32- ; C8L InChIKey InChI 1.03 CONWISUOKHSUDR-LBCLZKRDSA-N C8L SMILES_CANONICAL CACTVS 3.385 ;O=C1[N@@]2C[N@]3C4C5[N@@](C[N@]6C7C8[N@@](C[N@]9C%10C%11[N@@](C[N@]%12C%13C%14[N@@](C[N@]%15C%16C%17[N@@](C[N@]%18C%19C%20[N@@](C[N@]%21C%22C%23[N@@](C[N@]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O ; C8L SMILES CACTVS 3.385 ;O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N](C[N]%18C%19C%20[N](C[N]%21C%22C%23[N](C[N]1C%24C2N%25CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%22C(=O)N%23CN%24C%25=O)C%21=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O ; C8L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O" C8L SMILES "OpenEye OEToolkits" 2.0.6 "C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=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 C8L "Create component" 2017-02-05 EBI C8L "Initial release" 2017-05-24 RCSB #