data_FKA # _chem_comp.id FKA _chem_comp.name "BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C51 H76 N2 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 941.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FKA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A7X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal FKA O1 O1 O 0 1 N N N 14.479 12.414 26.578 1.895 1.760 2.518 O1 FKA 1 FKA C1 C1 C 0 1 N N N 15.550 12.969 27.131 2.323 0.863 3.410 C1 FKA 2 FKA O2 O2 O 0 1 N N N 15.566 14.161 27.468 2.549 -0.280 3.080 O2 FKA 3 FKA C2 C2 C 0 1 N N S 16.763 12.080 27.320 2.554 1.287 4.836 C2 FKA 4 FKA C3 C3 C 0 1 N N N 17.895 12.564 26.452 3.837 0.618 5.356 C3 FKA 5 FKA C4 C4 C 0 1 N N N 17.793 12.159 24.986 4.060 1.060 6.805 C4 FKA 6 FKA C5 C5 C 0 1 N N N 17.554 10.681 24.857 2.883 0.578 7.658 C5 FKA 7 FKA C6 C6 C 0 1 N N N 16.245 10.450 25.541 1.588 1.220 7.147 C6 FKA 8 FKA N1 N1 N 0 1 N N N 16.503 10.688 26.949 1.440 0.897 5.715 N1 FKA 9 FKA C7 C7 C 0 1 N N N 16.340 9.736 27.856 0.335 0.298 5.245 C7 FKA 10 FKA O3 O3 O 0 1 N N N 16.397 10.078 29.041 0.307 -0.133 4.107 O3 FKA 11 FKA C8 C8 C 0 1 N N N 16.118 8.389 27.484 -0.908 0.173 6.060 C8 FKA 12 FKA O4 O4 O 0 1 N N N 17.058 7.635 27.219 -1.054 0.790 7.082 O4 FKA 13 FKA C9 C9 C 0 1 N N R 14.721 7.802 27.373 -2.018 -0.736 5.579 C9 FKA 14 FKA C10 C10 C 0 1 N N R 13.692 8.483 28.290 -2.761 -1.314 6.784 C10 FKA 15 FKA C11 C11 C 0 1 N N N 12.308 8.188 27.750 -3.890 -2.222 6.272 C11 FKA 16 FKA C12 C12 C 0 1 N N S 12.119 8.372 26.248 -4.774 -1.394 5.330 C12 FKA 17 FKA C13 C13 C 0 1 N N R 13.190 7.541 25.502 -3.903 -0.812 4.214 C13 FKA 18 FKA O5 O5 O 0 1 N N N 14.453 8.018 25.985 -2.900 0.030 4.768 O5 FKA 19 FKA O6 O6 O 0 1 N N N 14.706 6.419 27.680 -1.454 -1.806 4.819 O6 FKA 20 FKA C34 C34 C 0 1 N N N 13.800 8.004 29.730 -1.801 -2.154 7.635 C34 FKA 21 FKA O7 O7 O 0 1 N N N 10.767 8.036 25.881 -5.783 -2.232 4.761 O7 FKA 22 FKA C42 C42 C 0 1 N N N 9.834 9.072 26.279 -6.913 -2.168 5.633 C42 FKA 23 FKA C14 C14 C 0 1 N N S 13.249 7.712 23.968 -4.788 0.038 3.289 C14 FKA 24 FKA O8 O8 O 0 1 N N N 12.228 6.950 23.315 -5.011 1.300 3.955 O8 FKA 25 FKA C43 C43 C 0 1 N N N 12.605 5.571 23.152 -6.291 1.771 3.530 C43 FKA 26 FKA C15 C15 C 0 1 N N N 13.163 9.195 23.575 -4.065 0.319 1.986 C15 FKA 27 FKA C16 C16 C 0 1 N N S 13.344 9.553 22.085 -4.408 -0.587 0.819 C16 FKA 28 FKA C35 C35 C 0 1 N N N 14.533 8.794 21.508 -5.704 -1.366 1.007 C35 FKA 29 FKA C17 C17 C 0 1 N N N 12.030 9.244 21.317 -4.535 0.263 -0.452 C17 FKA 30 FKA C18 C18 C 0 1 N N N 10.973 10.346 21.499 -3.467 -0.113 -1.450 C18 FKA 31 FKA C36 C36 C 0 1 N N N 11.071 11.475 20.469 -3.456 -1.505 -2.024 C36 FKA 32 FKA C19 C19 C 0 1 N N N 10.081 10.301 22.478 -2.576 0.781 -1.799 C19 FKA 33 FKA C20 C20 C 0 1 N N R 9.121 11.418 22.788 -1.487 0.500 -2.793 C20 FKA 34 FKA C37 C37 C 0 1 N N N 7.764 10.888 23.169 -2.041 0.626 -4.217 C37 FKA 35 FKA C21 C21 C 0 1 N N N 9.680 12.169 23.972 -0.378 1.515 -2.626 C21 FKA 36 FKA O9 O9 O 0 1 N N N 9.427 11.856 25.139 -0.358 2.496 -3.329 O9 FKA 37 FKA C22 C22 C 0 1 N N N 10.591 13.321 23.616 0.695 1.305 -1.589 C22 FKA 38 FKA C23 C23 C 0 1 N N S 11.472 13.778 24.754 1.173 2.666 -1.086 C23 FKA 39 FKA O10 O10 O 0 1 N N N 11.973 15.022 24.298 2.441 2.989 -1.655 O10 FKA 40 FKA C24 C24 C 0 1 N N R 12.706 12.854 25.037 1.217 2.739 0.428 C24 FKA 41 FKA C40 C40 C 0 1 N N N 13.763 12.882 23.936 -0.203 2.927 0.977 C40 FKA 42 FKA C25 C25 C 0 1 N N S 13.431 13.346 26.287 1.844 1.510 1.087 C25 FKA 43 FKA C26 C26 C 0 1 N N N 12.529 13.386 27.494 3.248 1.304 0.581 C26 FKA 44 FKA C41 C41 C 0 1 N N N 11.939 12.077 28.018 4.273 2.397 0.738 C41 FKA 45 FKA C27 C27 C 0 1 N N N 12.301 14.550 28.033 3.578 0.175 0.004 C27 FKA 46 FKA C28 C28 C 0 1 N N R 11.406 14.692 29.233 5.020 -0.109 -0.325 C28 FKA 47 FKA C29 C29 C 0 1 N N N 12.113 15.514 30.294 5.419 -1.466 0.257 C29 FKA 48 FKA C30 C30 C 0 1 N N R 11.243 15.818 31.474 6.883 -1.755 -0.077 C30 FKA 49 FKA C31 C31 C 0 1 N N R 10.016 16.573 30.986 7.063 -1.780 -1.596 C31 FKA 50 FKA C32 C32 C 0 1 N N N 9.271 15.779 29.939 6.665 -0.423 -2.179 C32 FKA 51 FKA C33 C33 C 0 1 N N N 10.150 15.404 28.772 5.200 -0.134 -1.844 C33 FKA 52 FKA O11 O11 O 0 1 N N N 11.858 16.551 32.535 7.255 -3.023 0.467 O11 FKA 53 FKA C44 C44 C 0 1 N N N 12.649 15.747 33.430 8.650 -2.949 0.769 C44 FKA 54 FKA O12 O12 O 0 1 N N N 9.151 16.789 32.097 8.431 -2.050 -1.909 O12 FKA 55 FKA C51 C51 C 0 1 N N N 6.904 10.509 21.949 -0.983 0.159 -5.218 C51 FKA 56 FKA O17 O17 O 0 1 N N N 5.696 10.180 22.399 -1.548 0.162 -6.556 O17 FKA 57 FKA C50 C50 C 0 1 N N N 4.788 11.061 22.065 -0.794 -0.214 -7.606 C50 FKA 58 FKA O23 O23 O 0 1 N N N 5.066 12.142 21.547 0.358 -0.557 -7.434 O23 FKA 59 FKA N2 N2 N 0 1 N N N 3.552 10.661 22.375 -1.319 -0.211 -8.847 N2 FKA 60 FKA C49 C49 C 0 1 N N N 2.460 11.481 21.903 -0.499 -0.622 -9.990 C49 FKA 61 FKA C47 C47 C 0 1 Y N N 1.166 11.497 22.559 -1.315 -0.529 -11.253 C47 FKA 62 FKA C46 C46 C 0 1 Y N N 1.205 11.491 23.943 -1.331 0.644 -11.982 C46 FKA 63 FKA C45 C45 C 0 1 Y N N 0.035 11.492 24.671 -2.079 0.729 -13.141 C45 FKA 64 FKA C39 C39 C 0 1 Y N N -1.181 11.490 24.027 -2.813 -0.360 -13.571 C39 FKA 65 FKA C38 C38 C 0 1 Y N N -1.218 11.498 22.648 -2.796 -1.535 -12.843 C38 FKA 66 FKA C48 C48 C 0 1 Y N N -0.050 11.496 21.906 -2.044 -1.621 -11.687 C48 FKA 67 FKA H2 H2 H 0 1 N N N 17.020 12.128 28.403 2.676 2.370 4.878 H2 FKA 68 FKA H31A 1H3 H 0 0 N N N 18.004 13.670 26.540 3.720 -0.465 5.321 H31A FKA 69 FKA H32 2H3 H 0 1 N N N 18.873 12.238 26.875 4.681 0.921 4.744 H32 FKA 70 FKA H41 1H4 H 0 1 N N N 17.017 12.751 24.447 4.985 0.622 7.179 H41 FKA 71 FKA H42 2H4 H 0 1 N N N 18.686 12.484 24.404 4.124 2.147 6.849 H42 FKA 72 FKA H51 1H5 H 0 1 N N N 17.591 10.304 23.808 2.802 -0.507 7.582 H51 FKA 73 FKA H52 2H5 H 0 1 N N N 18.387 10.050 25.245 3.046 0.858 8.697 H52 FKA 74 FKA H61 1H6 H 0 1 N N N 15.407 11.059 25.127 0.754 0.820 7.721 H61 FKA 75 FKA H62 2H6 H 0 1 N N N 15.796 9.451 25.328 1.636 2.302 7.274 H62 FKA 76 FKA H10 H10 H 0 1 N N N 13.891 9.579 28.297 -3.181 -0.513 7.388 H10 FKA 77 FKA H111 1H11 H 0 0 N N N 11.999 7.158 28.045 -4.486 -2.579 7.112 H111 FKA 78 FKA H112 2H11 H 0 0 N N N 11.550 8.791 28.302 -3.469 -3.070 5.732 H112 FKA 79 FKA H12 H12 H 0 1 N N N 12.265 9.436 25.951 -5.243 -0.583 5.885 H12 FKA 80 FKA H13 H13 H 0 1 N N N 12.942 6.470 25.692 -3.452 -1.614 3.639 H13 FKA 81 FKA HO6 HO6 H 0 1 N N N 15.547 6.133 28.040 -0.743 -2.184 5.355 HO6 FKA 82 FKA H341 1H34 H 0 0 N N N 13.053 8.497 30.395 -2.343 -2.582 8.479 H341 FKA 83 FKA H342 2H34 H 0 0 N N N 13.723 6.893 29.792 -1.383 -2.956 7.027 H342 FKA 84 FKA H343 3H34 H 0 0 N N N 14.836 8.132 30.121 -0.995 -1.521 8.005 H343 FKA 85 FKA H421 1H42 H 0 0 N N N 8.787 8.812 25.995 -7.713 -2.794 5.238 H421 FKA 86 FKA H422 2H42 H 0 0 N N N 9.916 9.298 27.367 -6.628 -2.524 6.623 H422 FKA 87 FKA H423 3H42 H 0 0 N N N 10.131 10.066 25.872 -7.260 -1.137 5.704 H423 FKA 88 FKA H14 H14 H 0 1 N N N 14.234 7.318 23.624 -5.752 -0.426 3.185 H14 FKA 89 FKA H431 1H43 H 0 0 N N N 11.809 4.977 22.643 -6.504 2.726 4.009 H431 FKA 90 FKA H432 2H43 H 0 0 N N N 13.580 5.478 22.620 -6.289 1.900 2.447 H432 FKA 91 FKA H433 3H43 H 0 0 N N N 12.891 5.112 24.127 -7.056 1.046 3.808 H433 FKA 92 FKA H151 1H15 H 0 0 N N N 12.197 9.616 23.939 -4.253 1.364 1.693 H151 FKA 93 FKA H152 2H15 H 0 0 N N N 13.890 9.779 24.184 -2.977 0.247 2.169 H152 FKA 94 FKA H16 H16 H 0 1 N N N 13.558 10.641 21.976 -3.588 -1.303 0.675 H16 FKA 95 FKA H351 1H35 H 0 0 N N N 14.663 9.052 20.431 -5.882 -1.991 0.133 H351 FKA 96 FKA H352 2H35 H 0 0 N N N 15.464 8.967 22.095 -5.624 -1.995 1.894 H352 FKA 97 FKA H353 3H35 H 0 0 N N N 14.443 7.693 21.665 -6.532 -0.668 1.130 H353 FKA 98 FKA H171 1H17 H 0 0 N N N 12.230 9.053 20.236 -5.517 0.101 -0.895 H171 FKA 99 FKA H172 2H17 H 0 0 N N N 11.623 8.245 21.601 -4.430 1.315 -0.191 H172 FKA 100 FKA H361 1H36 H 0 0 N N N 10.304 12.274 20.601 -2.579 -1.628 -2.660 H361 FKA 101 FKA H362 2H36 H 0 0 N N N 12.096 11.912 20.462 -3.422 -2.232 -1.213 H362 FKA 102 FKA H363 3H36 H 0 0 N N N 11.035 11.064 19.432 -4.358 -1.661 -2.615 H363 FKA 103 FKA H19 H19 H 0 1 N N N 10.136 9.346 23.027 -2.632 1.767 -1.344 H19 FKA 104 FKA H20 H20 H 0 1 N N N 9.005 12.064 21.887 -1.070 -0.491 -2.648 H20 FKA 105 FKA H371 1H37 H 0 0 N N N 7.855 10.029 23.874 -2.933 0.008 -4.316 H371 FKA 106 FKA H372 2H37 H 0 0 N N N 7.225 11.608 23.828 -2.296 1.667 -4.417 H372 FKA 107 FKA H221 1H22 H 0 0 N N N 11.205 13.072 22.719 0.289 0.718 -0.769 H221 FKA 108 FKA H222 2H22 H 0 0 N N N 10.001 14.175 23.208 1.528 0.771 -2.045 H222 FKA 109 FKA H23 H23 H 0 1 N N N 10.882 13.792 25.700 0.453 3.426 -1.440 H23 FKA 110 FKA HO0 HO0 H 0 1 N N N 12.140 15.582 25.069 2.320 3.008 -2.614 HO0 FKA 111 FKA H24 H24 H 0 1 N N N 12.285 11.825 25.128 1.806 3.617 0.724 H24 FKA 112 FKA H401 1H40 H 0 0 N N N 14.640 12.224 24.137 -0.626 3.851 0.583 H401 FKA 113 FKA H402 2H40 H 0 0 N N N 13.307 12.637 22.948 -0.824 2.085 0.674 H402 FKA 114 FKA H403 3H40 H 0 0 N N N 14.093 13.927 23.735 -0.167 2.979 2.065 H403 FKA 115 FKA H25 H25 H 0 1 N N N 13.803 14.377 26.085 1.245 0.626 0.891 H25 FKA 116 FKA H411 1H41 H 0 0 N N N 11.271 12.106 28.910 5.190 2.113 0.221 H411 FKA 117 FKA H412 2H41 H 0 0 N N N 11.403 11.565 27.185 3.887 3.322 0.309 H412 FKA 118 FKA H413 3H41 H 0 0 N N N 12.770 11.360 28.213 4.485 2.548 1.796 H413 FKA 119 FKA H27 H27 H 0 1 N N N 12.831 15.362 27.507 2.815 -0.551 -0.233 H27 FKA 120 FKA H28 H28 H 0 1 N N N 11.153 13.697 29.669 5.651 0.669 0.102 H28 FKA 121 FKA H291 1H29 H 0 0 N N N 13.060 15.020 30.614 4.788 -2.245 -0.170 H291 FKA 122 FKA H292 2H29 H 0 0 N N N 12.533 16.450 29.857 5.290 -1.448 1.340 H292 FKA 123 FKA H30 H30 H 0 1 N N N 10.991 14.829 31.923 7.514 -0.976 0.350 H30 FKA 124 FKA H31 H31 H 0 1 N N N 10.341 17.538 30.533 6.432 -2.559 -2.024 H31 FKA 125 FKA H321 1H32 H 0 0 N N N 8.787 14.878 30.384 6.793 -0.440 -3.262 H321 FKA 126 FKA H322 2H32 H 0 0 N N N 8.357 16.320 29.597 7.296 0.355 -1.751 H322 FKA 127 FKA H331 1H33 H 0 0 N N N 10.391 16.290 28.140 4.569 -0.912 -2.272 H331 FKA 128 FKA H332 2H33 H 0 0 N N N 9.592 14.801 28.017 4.916 0.832 -2.260 H332 FKA 129 FKA H441 1H44 H 0 0 N N N 13.129 16.319 34.258 8.981 -3.898 1.190 H441 FKA 130 FKA H442 2H44 H 0 0 N N N 12.041 14.906 33.838 9.209 -2.740 -0.142 H442 FKA 131 FKA H443 3H44 H 0 0 N N N 13.414 15.169 32.861 8.823 -2.151 1.492 H443 FKA 132 FKA HO2 HO2 H 0 1 N N N 9.652 17.160 32.829 8.501 -2.057 -2.874 HO2 FKA 133 FKA H511 1H51 H 0 0 N N N 6.875 11.307 21.171 -0.127 0.833 -5.184 H511 FKA 134 FKA H512 2H51 H 0 0 N N N 7.366 9.711 21.321 -0.661 -0.849 -4.962 H512 FKA 135 FKA HN2 HN2 H 0 1 N N N 3.409 9.759 22.754 -2.239 0.061 -8.984 HN2 FKA 136 FKA H491 1H49 H 0 0 N N N 2.825 12.533 21.848 0.368 0.033 -10.069 H491 FKA 137 FKA H492 2H49 H 0 0 N N N 2.292 11.235 20.828 -0.165 -1.650 -9.847 H492 FKA 138 FKA H46 H46 H 0 1 N N N 2.174 11.485 24.469 -0.758 1.496 -11.645 H46 FKA 139 FKA H45 H45 H 0 1 N N N 0.072 11.494 25.773 -2.092 1.647 -13.709 H45 FKA 140 FKA H39 H39 H 0 1 N N N -2.117 11.482 24.610 -3.398 -0.293 -14.476 H39 FKA 141 FKA H38 H38 H 0 1 N N N -2.193 11.506 22.132 -3.369 -2.386 -13.179 H38 FKA 142 FKA H48 H48 H 0 1 N N N -0.087 11.493 20.803 -2.031 -2.539 -11.118 H48 FKA 143 # 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 FKA O1 C1 SING N N 1 FKA O1 C25 SING N N 2 FKA C1 O2 DOUB N N 3 FKA C1 C2 SING N N 4 FKA C2 C3 SING N N 5 FKA C2 N1 SING N N 6 FKA C2 H2 SING N N 7 FKA C3 C4 SING N N 8 FKA C3 H31A SING N N 9 FKA C3 H32 SING N N 10 FKA C4 C5 SING N N 11 FKA C4 H41 SING N N 12 FKA C4 H42 SING N N 13 FKA C5 C6 SING N N 14 FKA C5 H51 SING N N 15 FKA C5 H52 SING N N 16 FKA C6 N1 SING N N 17 FKA C6 H61 SING N N 18 FKA C6 H62 SING N N 19 FKA N1 C7 SING N N 20 FKA C7 O3 DOUB N N 21 FKA C7 C8 SING N N 22 FKA C8 O4 DOUB N N 23 FKA C8 C9 SING N N 24 FKA C9 C10 SING N N 25 FKA C9 O5 SING N N 26 FKA C9 O6 SING N N 27 FKA C10 C11 SING N N 28 FKA C10 C34 SING N N 29 FKA C10 H10 SING N N 30 FKA C11 C12 SING N N 31 FKA C11 H111 SING N N 32 FKA C11 H112 SING N N 33 FKA C12 C13 SING N N 34 FKA C12 O7 SING N N 35 FKA C12 H12 SING N N 36 FKA C13 O5 SING N N 37 FKA C13 C14 SING N N 38 FKA C13 H13 SING N N 39 FKA O6 HO6 SING N N 40 FKA C34 H341 SING N N 41 FKA C34 H342 SING N N 42 FKA C34 H343 SING N N 43 FKA O7 C42 SING N N 44 FKA C42 H421 SING N N 45 FKA C42 H422 SING N N 46 FKA C42 H423 SING N N 47 FKA C14 O8 SING N N 48 FKA C14 C15 SING N N 49 FKA C14 H14 SING N N 50 FKA O8 C43 SING N N 51 FKA C43 H431 SING N N 52 FKA C43 H432 SING N N 53 FKA C43 H433 SING N N 54 FKA C15 C16 SING N N 55 FKA C15 H151 SING N N 56 FKA C15 H152 SING N N 57 FKA C16 C35 SING N N 58 FKA C16 C17 SING N N 59 FKA C16 H16 SING N N 60 FKA C35 H351 SING N N 61 FKA C35 H352 SING N N 62 FKA C35 H353 SING N N 63 FKA C17 C18 SING N N 64 FKA C17 H171 SING N N 65 FKA C17 H172 SING N N 66 FKA C18 C36 SING N N 67 FKA C18 C19 DOUB N E 68 FKA C36 H361 SING N N 69 FKA C36 H362 SING N N 70 FKA C36 H363 SING N N 71 FKA C19 C20 SING N N 72 FKA C19 H19 SING N N 73 FKA C20 C37 SING N N 74 FKA C20 C21 SING N N 75 FKA C20 H20 SING N N 76 FKA C37 C51 SING N N 77 FKA C37 H371 SING N N 78 FKA C37 H372 SING N N 79 FKA C21 O9 DOUB N N 80 FKA C21 C22 SING N N 81 FKA C22 C23 SING N N 82 FKA C22 H221 SING N N 83 FKA C22 H222 SING N N 84 FKA C23 O10 SING N N 85 FKA C23 C24 SING N N 86 FKA C23 H23 SING N N 87 FKA O10 HO0 SING N N 88 FKA C24 C40 SING N N 89 FKA C24 C25 SING N N 90 FKA C24 H24 SING N N 91 FKA C40 H401 SING N N 92 FKA C40 H402 SING N N 93 FKA C40 H403 SING N N 94 FKA C25 C26 SING N N 95 FKA C25 H25 SING N N 96 FKA C26 C41 SING N N 97 FKA C26 C27 DOUB N E 98 FKA C41 H411 SING N N 99 FKA C41 H412 SING N N 100 FKA C41 H413 SING N N 101 FKA C27 C28 SING N N 102 FKA C27 H27 SING N N 103 FKA C28 C29 SING N N 104 FKA C28 C33 SING N N 105 FKA C28 H28 SING N N 106 FKA C29 C30 SING N N 107 FKA C29 H291 SING N N 108 FKA C29 H292 SING N N 109 FKA C30 C31 SING N N 110 FKA C30 O11 SING N N 111 FKA C30 H30 SING N N 112 FKA C31 C32 SING N N 113 FKA C31 O12 SING N N 114 FKA C31 H31 SING N N 115 FKA C32 C33 SING N N 116 FKA C32 H321 SING N N 117 FKA C32 H322 SING N N 118 FKA C33 H331 SING N N 119 FKA C33 H332 SING N N 120 FKA O11 C44 SING N N 121 FKA C44 H441 SING N N 122 FKA C44 H442 SING N N 123 FKA C44 H443 SING N N 124 FKA O12 HO2 SING N N 125 FKA C51 O17 SING N N 126 FKA C51 H511 SING N N 127 FKA C51 H512 SING N N 128 FKA O17 C50 SING N N 129 FKA C50 O23 DOUB N N 130 FKA C50 N2 SING N N 131 FKA N2 C49 SING N N 132 FKA N2 HN2 SING N N 133 FKA C49 C47 SING N N 134 FKA C49 H491 SING N N 135 FKA C49 H492 SING N N 136 FKA C47 C46 DOUB Y N 137 FKA C47 C48 SING Y N 138 FKA C46 C45 SING Y N 139 FKA C46 H46 SING N N 140 FKA C45 C39 DOUB Y N 141 FKA C45 H45 SING N N 142 FKA C39 C38 SING Y N 143 FKA C39 H39 SING N N 144 FKA C38 C48 DOUB Y N 145 FKA C38 H38 SING N N 146 FKA C48 H48 SING N N 147 # 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 FKA SMILES ACDLabs 10.04 "O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)CCOC(=O)NCc5ccccc5" FKA SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CCOC(=O)NCc5ccccc5)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC" FKA SMILES CACTVS 3.341 "CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CCOC(=O)NCc5ccccc5)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC" FKA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](\C=C(\C1)/C)CCOC(=O)NCc4ccccc4)O)C)/C(=C/[C@@H]5CC[C@H]([C@@H](C5)OC)O)/C)O)C)OC)OC" FKA SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CCOC(=O)NCc4ccccc4)O)C)C(=CC5CCC(C(C5)OC)O)C)O)C)OC)OC" FKA InChI InChI 1.03 ;InChI=1S/C51H76N2O14/c1-30-22-31(2)24-43(63-7)46-44(64-8)26-33(4)51(61,67-46)47(57)48(58)53-20-13-12-16-38(53)49(59)66-45(32(3)25-36-17-18-39(54)42(27-36)62-6)34(5)40(55)28-41(56)37(23-30)19-21-65-50(60)52-29-35-14-10-9-11-15-35/h9-11,14-15,23,25,31,33-34,36-40,42-46,54-55,61H,12-13,16-22,24,26-29H2,1-8H3,(H,52,60)/b30-23+,32-25+/t31-,33+,34+,36-,37+,38-,39+,40-,42+,43-,44-,45+,46+,51+/m0/s1 ; FKA InChIKey InChI 1.03 JEQCTALUECDHLT-VQBDMAPKSA-N # 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 FKA "SYSTEMATIC NAME" ACDLabs 10.04 ;2-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,7,20,21-tetraoxo-1,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-8-yl]ethyl benzylcarbamate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FKA "Create component" 1999-07-08 RCSB FKA "Modify descriptor" 2011-06-04 RCSB #