data_7AO # _chem_comp.id 7AO _chem_comp.name ;[(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] ~{N}-[3-[(3-azidophenyl)carbonylamino]propyl]carbamate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H65 N5 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-23 _chem_comp.pdbx_modified_date 2017-09-15 _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 796.004 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7AO _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 5LXS _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 7AO C5 C1 C 0 1 N N S -0.093 64.944 24.826 10.645 0.786 0.274 C5 7AO 1 7AO C4 C2 C 0 1 N N R -0.423 65.608 26.140 11.984 0.548 0.978 C4 7AO 2 7AO C2 C3 C 0 1 N N R 2.038 65.688 26.578 11.969 -1.817 0.183 C2 7AO 3 7AO C6 C4 C 0 1 N N N -1.225 63.992 24.465 9.826 1.808 1.064 C6 7AO 4 7AO N82 N1 N -1 1 N N N -3.209 74.318 27.720 -17.984 0.714 1.945 N82 7AO 5 7AO N81 N2 N 1 1 N N N -4.093 73.735 27.752 -17.154 0.466 1.229 N81 7AO 6 7AO "N8'" N3 N 0 1 N N N -4.972 73.149 27.815 -16.325 0.218 0.512 "N8'" 7AO 7 7AO "C8'" C5 C 0 1 Y N N -5.593 72.745 26.700 -15.061 0.331 0.896 "C8'" 7AO 8 7AO "C7'" C6 C 0 1 Y N N -6.170 71.480 26.581 -14.011 0.020 -0.003 "C7'" 7AO 9 7AO "C9'" C7 C 0 1 Y N N -5.667 73.649 25.668 -14.750 0.771 2.207 "C9'" 7AO 10 7AO C40 C8 C 0 1 Y N N -6.318 73.297 24.499 -13.447 0.886 2.598 C40 7AO 11 7AO C41 C9 C 0 1 Y N N -6.890 72.039 24.382 -12.417 0.577 1.724 C41 7AO 12 7AO "C6'" C10 C 0 1 Y N N -6.822 71.127 25.419 -12.695 0.146 0.419 "C6'" 7AO 13 7AO "C5'" C11 C 0 1 N N N -7.376 69.865 25.325 -11.587 -0.182 -0.504 "C5'" 7AO 14 7AO "O5'" O1 O 0 1 N N N -7.703 69.404 24.244 -11.829 -0.555 -1.635 "O5'" 7AO 15 7AO "N4'" N4 N 0 1 N N N -7.503 69.213 26.473 -10.309 -0.065 -0.092 "N4'" 7AO 16 7AO "C4'" C12 C 0 1 N N N -7.909 67.802 26.548 -9.212 -0.389 -1.007 "C4'" 7AO 17 7AO "C3'" C13 C 0 1 N N N -7.685 67.205 27.933 -7.875 -0.174 -0.295 "C3'" 7AO 18 7AO "C2'" C14 C 0 1 N N N -6.188 67.140 28.236 -6.728 -0.512 -1.250 "C2'" 7AO 19 7AO "N1'" N5 N 0 1 N N N -5.551 66.025 27.530 -5.448 -0.306 -0.569 "N1'" 7AO 20 7AO "C1'" C15 C 0 1 N N N -5.266 64.853 28.104 -4.292 -0.543 -1.221 "C1'" 7AO 21 7AO "O1'" O2 O 0 1 N N N -5.525 64.681 29.288 -4.312 -0.928 -2.373 "O1'" 7AO 22 7AO O19 O3 O 0 1 N N N -4.690 63.878 27.350 -3.115 -0.354 -0.595 O19 7AO 23 7AO C19 C16 C 0 1 N N S -4.474 62.588 27.930 -1.911 -0.629 -1.358 C19 7AO 24 7AO C20 C17 C 0 1 N N S -5.282 61.561 27.145 -1.465 0.642 -2.083 C20 7AO 25 7AO C32 C18 C 0 1 N N N -6.760 61.748 27.447 -2.574 1.105 -3.030 C32 7AO 26 7AO C21 C19 C 0 1 N N N -5.045 61.764 25.650 -1.183 1.724 -1.072 C21 7AO 27 7AO C22 C20 C 0 1 N N N -4.831 60.699 24.900 -0.017 2.361 -1.088 C22 7AO 28 7AO C23 C21 C 0 1 N N N -4.838 59.336 25.578 0.937 2.122 -2.182 C23 7AO 29 7AO C24 C22 C 0 1 N N N -4.620 58.309 24.785 2.123 2.721 -2.173 C24 7AO 30 7AO C18 C23 C 0 1 N N S -2.972 62.268 27.879 -0.802 -1.092 -0.411 C18 7AO 31 7AO C31 C24 C 0 1 N N N -2.242 63.165 28.864 -1.248 -2.363 0.314 C31 7AO 32 7AO C17 C25 C 0 1 N N R -2.693 60.798 28.209 0.467 -1.382 -1.215 C17 7AO 33 7AO O17 O4 O 0 1 N N N -2.916 60.555 29.585 0.168 -2.310 -2.259 O17 7AO 34 7AO C16 C26 C 0 1 N N S -1.260 60.406 27.845 1.531 -1.979 -0.291 C16 7AO 35 7AO C30 C27 C 0 1 N N N -1.065 58.957 28.237 2.814 -2.229 -1.086 C30 7AO 36 7AO C15 C28 C 0 1 N N N -1.039 60.546 26.345 1.820 -1.004 0.851 C15 7AO 37 7AO C14 C29 C 0 1 N N N 0.421 60.288 25.958 2.683 -1.682 1.884 C14 7AO 38 7AO C29 C30 C 0 1 N N N 1.555 60.927 26.745 2.047 -2.510 2.971 C29 7AO 39 7AO C13 C31 C 0 1 N N N 0.742 59.520 24.937 3.986 -1.551 1.837 C13 7AO 40 7AO C12 C32 C 0 1 N N S -0.373 58.873 24.127 4.612 -0.599 0.852 C12 7AO 41 7AO C28 C33 C 0 1 N N N -0.327 57.380 24.395 5.680 -1.335 0.040 C28 7AO 42 7AO C11 C34 C 0 1 N N S -0.125 59.088 22.630 5.259 0.564 1.607 C11 7AO 43 7AO O11 O5 O 0 1 N N N -0.999 58.256 21.886 6.341 0.075 2.401 O11 7AO 44 7AO C10 C35 C 0 1 N N S -0.360 60.540 22.214 5.785 1.594 0.605 C10 7AO 45 7AO C27 C36 C 0 1 N N N -0.141 60.653 20.708 4.626 2.118 -0.244 C27 7AO 46 7AO C9 C37 C 0 1 N N N -1.794 60.949 22.523 6.422 2.739 1.349 C9 7AO 47 7AO C8 C38 C 0 1 N N N -2.021 62.148 23.030 7.677 3.044 1.132 C8 7AO 48 7AO C7 C39 C 0 1 N N S -0.858 63.084 23.296 8.541 2.132 0.299 C7 7AO 49 7AO O7 O6 O 0 1 N N N -0.667 63.881 22.148 8.870 2.781 -0.931 O7 7AO 50 7AO O5 O7 O 0 1 N N N 1.129 64.221 24.962 9.914 -0.471 0.200 O5 7AO 51 7AO C1 C40 C 0 1 N N N 2.226 64.825 25.499 10.586 -1.506 -0.347 C1 7AO 52 7AO O1 O8 O 0 1 N N N 3.350 64.617 25.081 10.097 -2.165 -1.233 O1 7AO 53 7AO C25 C41 C 0 1 N N N 2.038 64.891 27.870 11.862 -2.391 1.597 C25 7AO 54 7AO C3 C42 C 0 1 N N S 0.744 66.498 26.510 12.779 -0.515 0.213 C3 7AO 55 7AO O3 O9 O 0 1 N N N 0.881 67.507 25.534 13.014 -0.067 -1.123 O3 7AO 56 7AO C26 C43 C 0 1 N N N -1.665 66.472 25.994 12.781 1.854 1.014 C26 7AO 57 7AO H1 H1 H 0 1 N N N -0.002 65.711 24.043 10.826 1.162 -0.733 H1 7AO 58 7AO H2 H2 H 0 1 N N N -0.582 64.849 26.920 11.803 0.204 1.997 H2 7AO 59 7AO H3 H3 H 0 1 N N N 2.874 66.401 26.624 12.458 -2.539 -0.471 H3 7AO 60 7AO H4 H4 H 0 1 N N N -2.112 64.583 24.191 9.573 1.395 2.040 H4 7AO 61 7AO H5 H5 H 0 1 N N N -1.456 63.368 25.340 10.410 2.719 1.195 H5 7AO 62 7AO H7 H7 H 0 1 N N N -6.106 70.778 27.399 -14.232 -0.312 -1.006 H7 7AO 63 7AO H8 H8 H 0 1 N N N -5.220 74.627 25.769 -15.543 1.014 2.898 H8 7AO 64 7AO H9 H9 H 0 1 N N N -6.380 73.999 23.681 -13.217 1.222 3.598 H9 7AO 65 7AO H10 H10 H 0 1 N N N -7.396 71.768 23.467 -11.392 0.673 2.049 H10 7AO 66 7AO H11 H11 H 0 1 N N N -7.314 69.702 27.324 -10.116 0.233 0.811 H11 7AO 67 7AO H12 H12 H 0 1 N N N -8.978 67.729 26.300 -9.294 -1.430 -1.318 H12 7AO 68 7AO H13 H13 H 0 1 N N N -7.323 67.227 25.816 -9.266 0.258 -1.882 H13 7AO 69 7AO H14 H14 H 0 1 N N N -8.183 67.834 28.686 -7.792 0.867 0.017 H14 7AO 70 7AO H15 H15 H 0 1 N N N -8.108 66.190 27.965 -7.821 -0.821 0.581 H15 7AO 71 7AO H16 H16 H 0 1 N N N -6.047 67.006 29.319 -6.811 -1.554 -1.562 H16 7AO 72 7AO H17 H17 H 0 1 N N N -5.717 68.082 27.918 -6.782 0.134 -2.126 H17 7AO 73 7AO H18 H18 H 0 1 N N N -5.317 66.148 26.566 -5.432 0.001 0.351 H18 7AO 74 7AO H19 H19 H 0 1 N N N -4.805 62.580 28.979 -2.115 -1.411 -2.089 H19 7AO 75 7AO H20 H20 H 0 1 N N N -4.970 60.546 27.434 -0.561 0.436 -2.655 H20 7AO 76 7AO H21 H21 H 0 1 N N N -6.936 61.603 28.523 -2.256 2.011 -3.546 H21 7AO 77 7AO H22 H22 H 0 1 N N N -7.067 62.764 27.159 -2.778 0.323 -3.760 H22 7AO 78 7AO H23 H23 H 0 1 N N N -7.347 61.012 26.877 -3.478 1.312 -2.457 H23 7AO 79 7AO H24 H24 H 0 1 N N N -5.052 62.754 25.217 -1.929 1.982 -0.335 H24 7AO 80 7AO H25 H25 H 0 1 N N N -4.656 60.792 23.838 0.230 3.054 -0.298 H25 7AO 81 7AO H26 H26 H 0 1 N N N -5.010 59.220 26.638 0.673 1.459 -2.993 H26 7AO 82 7AO H27 H27 H 0 1 N N N -4.609 57.308 25.189 2.823 2.545 -2.976 H27 7AO 83 7AO H28 H28 H 0 1 N N N -4.452 58.467 23.730 2.386 3.383 -1.362 H28 7AO 84 7AO H29 H29 H 0 1 N N N -2.602 62.478 26.865 -0.598 -0.309 0.320 H29 7AO 85 7AO H30 H30 H 0 1 N N N -1.165 62.943 28.834 -2.195 -2.179 0.822 H30 7AO 86 7AO H31 H31 H 0 1 N N N -2.407 64.218 28.592 -1.374 -3.169 -0.409 H31 7AO 87 7AO H32 H32 H 0 1 N N N -2.626 62.984 29.879 -0.493 -2.648 1.047 H32 7AO 88 7AO H33 H33 H 0 1 N N N -3.378 60.179 27.610 0.842 -0.455 -1.649 H33 7AO 89 7AO H34 H34 H 0 1 N N N -3.806 60.799 29.810 -0.172 -3.159 -1.946 H34 7AO 90 7AO H35 H35 H 0 1 N N N -0.548 61.044 28.390 1.168 -2.922 0.119 H35 7AO 91 7AO H36 H36 H 0 1 N N N -1.223 58.845 29.320 3.233 -1.276 -1.408 H36 7AO 92 7AO H37 H37 H 0 1 N N N -1.788 58.330 27.695 3.536 -2.749 -0.456 H37 7AO 93 7AO H38 H38 H 0 1 N N N -0.042 58.642 27.981 2.587 -2.840 -1.959 H38 7AO 94 7AO H39 H39 H 0 1 N N N -1.314 61.566 26.038 2.341 -0.130 0.460 H39 7AO 95 7AO H40 H40 H 0 1 N N N -1.679 59.821 25.822 0.882 -0.692 1.310 H40 7AO 96 7AO H41 H41 H 0 1 N N N 1.138 61.535 27.561 1.956 -3.543 2.635 H41 7AO 97 7AO H42 H42 H 0 1 N N N 2.198 60.140 27.166 2.668 -2.473 3.866 H42 7AO 98 7AO H43 H43 H 0 1 N N N 2.149 61.568 26.077 1.058 -2.113 3.199 H43 7AO 99 7AO H44 H44 H 0 1 N N N 1.777 59.352 24.679 4.610 -2.126 2.505 H44 7AO 100 7AO H45 H45 H 0 1 N N N -1.350 59.288 24.416 3.845 -0.214 0.180 H45 7AO 101 7AO H46 H46 H 0 1 N N N -0.502 57.193 25.465 6.498 -1.628 0.697 H46 7AO 102 7AO H47 H47 H 0 1 N N N -1.106 56.877 23.803 5.242 -2.223 -0.415 H47 7AO 103 7AO H48 H48 H 0 1 N N N 0.660 56.987 24.111 6.059 -0.677 -0.742 H48 7AO 104 7AO H49 H49 H 0 1 N N N 0.921 58.827 22.410 4.517 1.034 2.254 H49 7AO 105 7AO H50 H50 H 0 1 N N N -0.863 57.350 22.135 7.040 -0.357 1.889 H50 7AO 106 7AO H51 H51 H 0 1 N N N 0.342 61.200 22.745 6.527 1.124 -0.042 H51 7AO 107 7AO H52 H52 H 0 1 N N N 0.891 60.361 20.464 3.885 2.588 0.403 H52 7AO 108 7AO H53 H53 H 0 1 N N N -0.843 59.988 20.185 5.001 2.851 -0.958 H53 7AO 109 7AO H54 H54 H 0 1 N N N -0.313 61.692 20.389 4.166 1.289 -0.782 H54 7AO 110 7AO H55 H55 H 0 1 N N N -2.612 60.270 22.331 5.843 3.309 2.061 H55 7AO 111 7AO H56 H56 H 0 1 N N N -3.030 62.460 23.254 8.093 3.949 1.551 H56 7AO 112 7AO H57 H57 H 0 1 N N N 0.044 62.504 23.541 8.000 1.210 0.090 H57 7AO 113 7AO H58 H58 H 0 1 N N N 0.059 64.477 22.293 9.286 3.647 -0.821 H58 7AO 114 7AO H59 H59 H 0 1 N N N 1.890 65.572 28.721 11.277 -3.311 1.572 H59 7AO 115 7AO H60 H60 H 0 1 N N N 1.223 64.152 27.845 12.860 -2.605 1.978 H60 7AO 116 7AO H61 H61 H 0 1 N N N 3.001 64.371 27.980 11.372 -1.666 2.247 H61 7AO 117 7AO H62 H62 H 0 1 N N N 0.554 66.944 27.497 13.731 -0.689 0.715 H62 7AO 118 7AO H63 H63 H 0 1 N N N 1.612 68.070 25.760 13.514 -0.692 -1.665 H63 7AO 119 7AO H64 H64 H 0 1 N N N -1.895 66.950 26.958 12.214 2.610 1.557 H64 7AO 120 7AO H65 H65 H 0 1 N N N -1.485 67.247 25.234 13.733 1.684 1.516 H65 7AO 121 7AO H66 H66 H 0 1 N N N -2.514 65.844 25.684 12.962 2.197 -0.004 H66 7AO 122 # 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 7AO C27 C10 SING N N 1 7AO O11 C11 SING N N 2 7AO O7 C7 SING N N 3 7AO C10 C9 SING N N 4 7AO C10 C11 SING N N 5 7AO C9 C8 DOUB N Z 6 7AO C11 C12 SING N N 7 7AO C8 C7 SING N N 8 7AO C7 C6 SING N N 9 7AO C12 C28 SING N N 10 7AO C12 C13 SING N N 11 7AO "O5'" "C5'" DOUB N N 12 7AO C41 C40 DOUB Y N 13 7AO C41 "C6'" SING Y N 14 7AO C6 C5 SING N N 15 7AO C40 "C9'" SING Y N 16 7AO C24 C23 DOUB N N 17 7AO C5 O5 SING N N 18 7AO C5 C4 SING N N 19 7AO C22 C23 SING N N 20 7AO C22 C21 DOUB N Z 21 7AO C13 C14 DOUB N Z 22 7AO O5 C1 SING N N 23 7AO O1 C1 DOUB N N 24 7AO "C5'" "C6'" SING N N 25 7AO "C5'" "N4'" SING N N 26 7AO "C6'" "C7'" DOUB Y N 27 7AO C1 C2 SING N N 28 7AO O3 C3 SING N N 29 7AO C21 C20 SING N N 30 7AO "C9'" "C8'" DOUB Y N 31 7AO C14 C15 SING N N 32 7AO C14 C29 SING N N 33 7AO C26 C4 SING N N 34 7AO C4 C3 SING N N 35 7AO C15 C16 SING N N 36 7AO "N4'" "C4'" SING N N 37 7AO C3 C2 SING N N 38 7AO "C4'" "C3'" SING N N 39 7AO C2 C25 SING N N 40 7AO "C7'" "C8'" SING Y N 41 7AO "C8'" "N8'" SING N N 42 7AO C20 C32 SING N N 43 7AO C20 C19 SING N N 44 7AO O19 C19 SING N N 45 7AO O19 "C1'" SING N N 46 7AO "N1'" "C1'" SING N N 47 7AO "N1'" "C2'" SING N N 48 7AO N82 N81 DOUB N N 49 7AO N81 "N8'" DOUB N N 50 7AO C16 C17 SING N N 51 7AO C16 C30 SING N N 52 7AO C18 C19 SING N N 53 7AO C18 C17 SING N N 54 7AO C18 C31 SING N N 55 7AO "C3'" "C2'" SING N N 56 7AO "C1'" "O1'" DOUB N N 57 7AO C17 O17 SING N N 58 7AO C5 H1 SING N N 59 7AO C4 H2 SING N N 60 7AO C2 H3 SING N N 61 7AO C6 H4 SING N N 62 7AO C6 H5 SING N N 63 7AO "C7'" H7 SING N N 64 7AO "C9'" H8 SING N N 65 7AO C40 H9 SING N N 66 7AO C41 H10 SING N N 67 7AO "N4'" H11 SING N N 68 7AO "C4'" H12 SING N N 69 7AO "C4'" H13 SING N N 70 7AO "C3'" H14 SING N N 71 7AO "C3'" H15 SING N N 72 7AO "C2'" H16 SING N N 73 7AO "C2'" H17 SING N N 74 7AO "N1'" H18 SING N N 75 7AO C19 H19 SING N N 76 7AO C20 H20 SING N N 77 7AO C32 H21 SING N N 78 7AO C32 H22 SING N N 79 7AO C32 H23 SING N N 80 7AO C21 H24 SING N N 81 7AO C22 H25 SING N N 82 7AO C23 H26 SING N N 83 7AO C24 H27 SING N N 84 7AO C24 H28 SING N N 85 7AO C18 H29 SING N N 86 7AO C31 H30 SING N N 87 7AO C31 H31 SING N N 88 7AO C31 H32 SING N N 89 7AO C17 H33 SING N N 90 7AO O17 H34 SING N N 91 7AO C16 H35 SING N N 92 7AO C30 H36 SING N N 93 7AO C30 H37 SING N N 94 7AO C30 H38 SING N N 95 7AO C15 H39 SING N N 96 7AO C15 H40 SING N N 97 7AO C29 H41 SING N N 98 7AO C29 H42 SING N N 99 7AO C29 H43 SING N N 100 7AO C13 H44 SING N N 101 7AO C12 H45 SING N N 102 7AO C28 H46 SING N N 103 7AO C28 H47 SING N N 104 7AO C28 H48 SING N N 105 7AO C11 H49 SING N N 106 7AO O11 H50 SING N N 107 7AO C10 H51 SING N N 108 7AO C27 H52 SING N N 109 7AO C27 H53 SING N N 110 7AO C27 H54 SING N N 111 7AO C9 H55 SING N N 112 7AO C8 H56 SING N N 113 7AO C7 H57 SING N N 114 7AO O7 H58 SING N N 115 7AO C25 H59 SING N N 116 7AO C25 H60 SING N N 117 7AO C25 H61 SING N N 118 7AO C3 H62 SING N N 119 7AO O3 H63 SING N N 120 7AO C26 H64 SING N N 121 7AO C26 H65 SING N N 122 7AO C26 H66 SING N N 123 # 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 7AO InChI InChI 1.03 ;InChI=1S/C43H65N5O9/c1-10-11-14-27(4)40(57-43(55)46-20-13-19-45-41(53)33-15-12-16-34(23-33)47-48-44)31(8)38(51)29(6)22-25(2)21-28(5)37(50)26(3)17-18-35(49)24-36-30(7)39(52)32(9)42(54)56-36/h10-12,14-18,21,23,26-32,35-40,49-52H,1,13,19-20,22,24H2,2-9H3,(H,45,53)(H,46,55)/b14-11-,18-17-,25-21-/t26-,27-,28-,29-,30-,31-,32+,35+,36-,37-,38+,39-,40-/m0/s1 ; 7AO InChIKey InChI 1.03 XHLXKZHSJZBMGZ-FVXUXLCOSA-N 7AO SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])[C@@H](C)\C=C/C=C" 7AO SMILES CACTVS 3.385 "C[CH](CC(C)=C[CH](C)[CH](O)[CH](C)C=C[CH](O)C[CH]1OC(=O)[CH](C)[CH](O)[CH]1C)[CH](O)[CH](C)[CH](OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])[CH](C)C=CC=C" 7AO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@H]1[C@@H](OC(=O)[C@@H]([C@H]1O)C)C[C@@H](/C=C\[C@H](C)[C@@H]([C@@H](C)/C=C(/C)\C[C@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=C\C=C)OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])O)O)O" 7AO SMILES "OpenEye OEToolkits" 2.0.5 "CC1C(OC(=O)C(C1O)C)CC(C=CC(C)C(C(C)C=C(C)CC(C)C(C(C)C(C(C)C=CC=C)OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])O)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 7AO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 ;[(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] ~{N}-[3-[(3-azidophenyl)carbonylamino]propyl]carbamate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7AO "Create component" 2016-09-23 EBI 7AO "Initial release" 2017-09-20 RCSB #