data_1F2 # _chem_comp.id 1F2 _chem_comp.name ;(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H64 N4 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-10 _chem_comp.pdbx_modified_date 2013-03-01 _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 788.967 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1F2 _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 4IO9 _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 1F2 O1 O1 O 0 1 N N N 47.301 125.691 123.736 0.083 -0.056 -0.500 O1 1F2 1 1F2 C2 C2 C 0 1 N N R 40.336 127.183 122.642 -3.103 -1.995 1.714 C2 1F2 2 1F2 C3 C3 C 0 1 N N R 41.621 126.881 120.304 -0.632 -2.252 2.302 C3 1F2 3 1F2 C4 C4 C 0 1 N N N 41.004 127.717 121.375 -1.750 -2.092 1.313 C4 1F2 4 1F2 C5 C5 C 0 1 N N R 41.049 127.753 123.828 -4.101 -1.807 0.502 C5 1F2 5 1F2 C6 C6 C 0 1 N N S 40.894 126.953 125.171 -3.874 -0.479 -0.267 C6 1F2 6 1F2 C7 C7 C 0 1 N N R 42.085 127.061 126.040 -3.388 -0.742 -1.656 C7 1F2 7 1F2 C8 C8 C 0 1 N N N 42.859 126.120 120.726 0.694 -1.793 1.764 C8 1F2 8 1F2 C9 C9 C 0 1 N N R 45.198 126.006 121.437 2.104 -2.127 -0.323 C9 1F2 9 1F2 C10 C10 C 0 1 N N R 44.137 126.966 121.135 1.385 -2.808 0.777 C10 1F2 10 1F2 O11 O11 O 0 1 N N N 43.236 126.280 125.447 -2.106 -0.061 -1.874 O11 1F2 11 1F2 C12 C12 C 0 1 N N N 44.430 126.661 125.546 -1.363 -0.444 -2.889 C12 1F2 12 1F2 C13 C13 C 0 1 N N R 45.504 125.753 125.186 0.077 -0.012 -2.896 C13 1F2 13 1F2 C14 C14 C 0 1 N N S 45.933 126.123 123.783 0.869 -0.373 -1.669 C14 1F2 14 1F2 C15 C15 C 0 1 N N S 45.185 125.349 122.773 1.359 -1.729 -1.665 C15 1F2 15 1F2 O16 O16 O 0 1 N N N 41.025 128.950 121.287 -1.448 -2.013 0.120 O16 1F2 16 1F2 C17 C17 C 0 1 N N N 38.801 127.621 122.611 -3.537 -3.297 2.426 C17 1F2 17 1F2 O18 O18 O 0 1 N N N 39.809 127.660 125.772 -5.263 0.037 -0.308 O18 1F2 18 1F2 O19 O19 O 0 1 N N N 43.836 127.843 122.218 0.411 -3.738 0.392 O19 1F2 19 1F2 C20 C20 C 0 1 N N N 40.594 125.894 119.865 -0.925 -1.495 3.591 C20 1F2 20 1F2 O21 O21 O 0 1 N N N 45.154 124.970 120.379 2.674 -0.872 0.183 O21 1F2 21 1F2 C22 C22 C 0 1 N N N 45.230 123.859 122.866 0.409 -2.822 -2.044 C22 1F2 22 1F2 C23 C23 C 0 1 N N N 44.579 127.798 119.916 2.440 -3.540 1.599 C23 1F2 23 1F2 C24 C24 C 0 1 N N N 41.735 126.424 127.398 -4.430 -0.086 -2.708 C24 1F2 24 1F2 C25 C25 C 0 1 N N N 40.459 125.475 124.852 -3.010 0.531 0.489 C25 1F2 25 1F2 C26 C26 C 0 1 N N N 42.894 126.600 128.372 -4.445 1.434 -2.530 C26 1F2 26 1F2 O27 O27 O 0 1 N N N 44.742 127.800 125.911 -1.786 -1.213 -3.733 O27 1F2 27 1F2 C28 C28 C 0 1 N N N 46.698 125.893 126.093 0.765 -0.470 -4.164 C28 1F2 28 1F2 N29 N29 N 0 1 N N N 40.623 129.156 124.227 -5.494 -1.845 0.877 N29 1F2 29 1F2 C30 C30 C 0 1 N N N 39.885 128.949 125.468 -6.130 -0.707 0.340 C30 1F2 30 1F2 O31 O31 O 0 1 N N N 39.396 129.837 126.124 -7.320 -0.564 0.529 O31 1F2 31 1F2 C32 C32 C 0 1 N N S 46.453 124.659 119.889 3.953 -0.551 -0.367 C32 1F2 32 1F2 O33 O33 O 0 1 N N N 46.790 125.664 118.957 4.914 -1.515 0.067 O33 1F2 33 1F2 C34 C34 C 0 1 N N R 48.048 125.473 118.345 6.229 -1.302 -0.449 C34 1F2 34 1F2 C35 C35 C 0 1 N N N 48.002 124.209 117.485 6.746 0.060 0.022 C35 1F2 35 1F2 C36 C36 C 0 1 N N S 47.622 122.976 118.321 5.776 1.153 -0.438 C36 1F2 36 1F2 C37 C37 C 0 1 N N R 46.363 123.314 119.157 4.378 0.841 0.107 C37 1F2 37 1F2 N38 N38 N 0 1 N N N 47.371 121.788 117.438 6.224 2.454 0.074 N38 1F2 38 1F2 C39 C39 C 0 1 N N N 48.536 121.334 116.662 6.409 2.412 1.531 C39 1F2 39 1F2 C40 C40 C 0 1 N N N 46.869 120.576 118.119 7.454 2.891 -0.600 C40 1F2 40 1F2 O41 O41 O 0 1 N N N 46.044 122.313 120.138 3.450 1.814 -0.375 O41 1F2 41 1F2 C42 C42 C 0 1 N N N 48.215 126.737 117.508 7.161 -2.405 0.057 C42 1F2 42 1F2 C43 C43 C 0 1 N N N 44.789 128.847 122.568 0.932 -4.866 -0.313 C43 1F2 43 1F2 C44 C44 C 0 1 N N N 48.215 126.445 123.092 -0.004 1.242 -0.156 C44 1F2 44 1F2 N45 N45 N 0 1 N N N 49.527 126.132 123.185 -0.352 1.584 1.101 N45 1F2 45 1F2 O46 O46 O 0 1 N N N 47.868 127.390 122.404 0.230 2.106 -0.978 O46 1F2 46 1F2 C47 C47 C 0 1 N N R 50.119 125.024 123.955 -0.277 2.937 1.673 C47 1F2 47 1F2 C48 C48 C 0 1 N N N 51.635 125.113 123.799 -0.751 2.841 3.138 C48 1F2 48 1F2 C49 C49 C 0 1 N N N 51.734 125.836 122.434 -0.529 1.344 3.478 C49 1F2 49 1F2 C50 C50 C 0 1 N N N 50.607 126.888 122.553 -0.876 0.665 2.127 C50 1F2 50 1F2 C51 C51 C 0 1 Y N N 49.622 123.662 123.509 -1.174 3.870 0.901 C51 1F2 51 1F2 C52 C52 C 0 1 Y N N 49.617 123.257 122.175 -0.649 4.989 0.272 C52 1F2 52 1F2 C53 C53 C 0 1 Y N N 49.120 121.991 121.866 -1.512 5.819 -0.427 C53 1F2 53 1F2 C54 C54 C 0 1 Y N N 48.659 121.167 122.879 -2.857 5.506 -0.474 C54 1F2 54 1F2 N55 N55 N 0 1 Y N N 48.665 121.581 124.137 -3.322 4.433 0.137 N55 1F2 55 1F2 C56 C56 C 0 1 Y N N 49.125 122.780 124.469 -2.530 3.618 0.805 C56 1F2 56 1F2 H1 H1 H 0 1 N N N 40.392 126.085 122.657 -3.263 -1.176 2.414 H1 1F2 57 1F2 H2 H2 H 0 1 N N N 41.880 127.528 119.453 -0.523 -3.319 2.570 H2 1F2 58 1F2 H3 H3 H 0 1 N N N 42.123 127.785 123.594 -3.887 -2.696 -0.183 H3 1F2 59 1F2 H4 H4 H 0 1 N N N 42.371 128.114 126.182 -3.376 -1.759 -1.844 H4 1F2 60 1F2 H5 H5 H 0 1 N N N 42.585 125.499 121.591 0.580 -0.846 1.307 H5 1F2 61 1F2 H6 H6 H 0 1 N N N 43.149 125.471 119.886 1.404 -1.651 2.555 H6 1F2 62 1F2 H7 H7 H 0 1 N N N 46.159 126.532 121.341 2.937 -2.750 -0.652 H7 1F2 63 1F2 H8 H8 H 0 1 N N N 45.148 124.712 125.200 0.030 1.188 -2.953 H8 1F2 64 1F2 H9 H9 H 0 1 N N N 45.835 127.206 123.615 1.710 0.358 -1.611 H9 1F2 65 1F2 H10 H10 H 0 1 N N N 44.149 125.543 123.088 2.164 -1.848 -2.386 H10 1F2 66 1F2 H11 H11 H 0 1 N N N 38.295 127.249 123.514 -3.470 -4.132 1.728 H11 1F2 67 1F2 H12 H12 H 0 1 N N N 38.734 128.718 122.579 -2.881 -3.482 3.277 H12 1F2 68 1F2 H13 H13 H 0 1 N N N 38.317 127.198 121.718 -4.565 -3.196 2.774 H13 1F2 69 1F2 H14 H14 H 0 1 N N N 39.683 126.426 119.553 -1.429 -0.558 3.355 H14 1F2 70 1F2 H15 H15 H 0 1 N N N 40.985 125.310 119.019 -1.566 -2.102 4.230 H15 1F2 71 1F2 H16 H16 H 0 1 N N N 40.356 125.217 120.699 0.010 -1.284 4.109 H16 1F2 72 1F2 H17 H17 H 0 1 N N N 45.213 123.556 123.923 -0.308 -2.976 -1.238 H17 1F2 73 1F2 H18 H18 H 0 1 N N N 44.358 123.433 122.349 -0.122 -2.542 -2.954 H18 1F2 74 1F2 H19 H19 H 0 1 N N N 46.153 123.490 122.394 0.966 -3.743 -2.217 H19 1F2 75 1F2 H20 H20 H 0 1 N N N 45.466 128.393 120.180 1.958 -4.061 2.426 H20 1F2 76 1F2 H21 H21 H 0 1 N N N 44.824 127.124 119.082 2.956 -4.262 0.966 H21 1F2 77 1F2 H22 H22 H 0 1 N N N 43.762 128.471 119.616 3.158 -2.821 1.992 H22 1F2 78 1F2 H23 H23 H 0 1 N N N 40.838 126.911 127.808 -4.122 -0.330 -3.724 H23 1F2 79 1F2 H24 H24 H 0 1 N N N 41.538 125.351 127.257 -5.429 -0.483 -2.525 H24 1F2 80 1F2 H25 H25 H 0 1 N N N 40.350 124.913 125.792 -2.111 0.037 0.858 H25 1F2 81 1F2 H26 H26 H 0 1 N N N 39.498 125.483 124.316 -2.728 1.343 -0.182 H26 1F2 82 1F2 H27 H27 H 0 1 N N N 41.225 124.995 124.225 -3.574 0.935 1.330 H27 1F2 83 1F2 H28 H28 H 0 1 N N N 42.635 126.142 129.338 -5.210 1.867 -3.175 H28 1F2 84 1F2 H29 H29 H 0 1 N N N 43.792 126.113 127.965 -4.665 1.676 -1.491 H29 1F2 85 1F2 H30 H30 H 0 1 N N N 43.092 127.672 128.516 -3.470 1.840 -2.800 H30 1F2 86 1F2 H31 H31 H 0 1 N N N 46.411 125.629 127.121 0.262 -0.035 -5.027 H31 1F2 87 1F2 H32 H32 H 0 1 N N N 47.498 125.220 125.752 1.806 -0.147 -4.149 H32 1F2 88 1F2 H33 H33 H 0 1 N N N 47.057 126.932 126.068 0.723 -1.557 -4.227 H33 1F2 89 1F2 H34 H34 H 0 1 N N N 40.805 130.017 123.752 -5.979 -2.487 1.440 H34 1F2 90 1F2 H35 H35 H 0 1 N N N 47.189 124.595 120.704 3.893 -0.562 -1.456 H35 1F2 91 1F2 H36 H36 H 0 1 N N N 48.858 125.398 119.086 6.200 -1.322 -1.539 H36 1F2 92 1F2 H37 H37 H 0 1 N N N 48.993 124.045 117.036 6.814 0.067 1.110 H37 1F2 93 1F2 H38 H38 H 0 1 N N N 47.256 124.345 116.688 7.731 0.244 -0.407 H38 1F2 94 1F2 H39 H39 H 0 1 N N N 48.449 122.747 119.009 5.745 1.178 -1.527 H39 1F2 95 1F2 H40 H40 H 0 1 N N N 45.521 123.386 118.452 4.398 0.864 1.196 H40 1F2 96 1F2 H42 H42 H 0 1 N N N 48.971 122.187 116.120 6.672 3.406 1.893 H42 1F2 97 1F2 H43 H43 H 0 1 N N N 49.288 120.910 117.344 5.483 2.086 2.006 H43 1F2 98 1F2 H44 H44 H 0 1 N N N 48.220 120.565 115.942 7.208 1.713 1.775 H44 1F2 99 1F2 H45 H45 H 0 1 N N N 45.989 120.834 118.726 7.268 2.981 -1.671 H45 1F2 100 1F2 H46 H46 H 0 1 N N N 46.588 119.823 117.368 7.763 3.857 -0.203 H46 1F2 101 1F2 H47 H47 H 0 1 N N N 47.657 120.168 118.770 8.242 2.158 -0.428 H47 1F2 102 1F2 H48 H48 H 0 1 N N N 45.266 122.575 120.617 2.531 1.638 -0.130 H48 1F2 103 1F2 H49 H49 H 0 1 N N N 48.242 127.615 118.170 6.792 -3.374 -0.278 H49 1F2 104 1F2 H50 H50 H 0 1 N N N 49.154 126.678 116.938 8.164 -2.242 -0.337 H50 1F2 105 1F2 H51 H51 H 0 1 N N N 47.369 126.830 116.811 7.191 -2.384 1.146 H51 1F2 106 1F2 H52 H52 H 0 1 N N N 44.408 129.435 123.416 1.600 -4.524 -1.104 H52 1F2 107 1F2 H53 H53 H 0 1 N N N 45.739 128.369 122.850 1.484 -5.504 0.378 H53 1F2 108 1F2 H54 H54 H 0 1 N N N 44.955 129.511 121.707 0.110 -5.432 -0.752 H54 1F2 109 1F2 H55 H55 H 0 1 N N N 49.872 125.154 125.019 0.751 3.298 1.638 H55 1F2 110 1F2 H56 H56 H 0 1 N N N 52.099 124.116 123.766 -0.143 3.477 3.782 H56 1F2 111 1F2 H57 H57 H 0 1 N N N 52.093 125.704 124.606 -1.805 3.106 3.221 H57 1F2 112 1F2 H58 H58 H 0 1 N N N 51.550 125.144 121.599 0.507 1.151 3.757 H58 1F2 113 1F2 H59 H59 H 0 1 N N N 52.716 126.314 122.304 -1.210 1.020 4.265 H59 1F2 114 1F2 H60 H60 H 0 1 N N N 50.919 127.735 123.182 -1.956 0.552 2.027 H60 1F2 115 1F2 H61 H61 H 0 1 N N N 50.305 127.259 121.563 -0.383 -0.304 2.052 H61 1F2 116 1F2 H62 H62 H 0 1 N N N 49.989 123.909 121.399 0.407 5.209 0.326 H62 1F2 117 1F2 H63 H63 H 0 1 N N N 49.095 121.654 120.840 -1.137 6.700 -0.928 H63 1F2 118 1F2 H64 H64 H 0 1 N N N 48.292 120.179 122.641 -3.536 6.148 -1.016 H64 1F2 119 1F2 H65 H65 H 0 1 N N N 49.115 123.080 125.506 -2.946 2.746 1.288 H65 1F2 120 # 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 1F2 C39 N38 SING N N 1 1F2 N38 C40 SING N N 2 1F2 N38 C36 SING N N 3 1F2 C35 C36 SING N N 4 1F2 C35 C34 SING N N 5 1F2 C42 C34 SING N N 6 1F2 C36 C37 SING N N 7 1F2 C34 O33 SING N N 8 1F2 O33 C32 SING N N 9 1F2 C37 C32 SING N N 10 1F2 C37 O41 SING N N 11 1F2 C20 C3 SING N N 12 1F2 C32 O21 SING N N 13 1F2 C23 C10 SING N N 14 1F2 C3 C8 SING N N 15 1F2 C3 C4 SING N N 16 1F2 O21 C9 SING N N 17 1F2 C8 C10 SING N N 18 1F2 C10 C9 SING N N 19 1F2 C10 O19 SING N N 20 1F2 O16 C4 DOUB N N 21 1F2 C4 C2 SING N N 22 1F2 C9 C15 SING N N 23 1F2 C53 C52 DOUB Y N 24 1F2 C53 C54 SING Y N 25 1F2 C52 C51 SING Y N 26 1F2 O19 C43 SING N N 27 1F2 O46 C44 DOUB N N 28 1F2 C49 C50 SING N N 29 1F2 C49 C48 SING N N 30 1F2 C50 N45 SING N N 31 1F2 C17 C2 SING N N 32 1F2 C2 C5 SING N N 33 1F2 C15 C22 SING N N 34 1F2 C15 C14 SING N N 35 1F2 C54 N55 DOUB Y N 36 1F2 C44 N45 SING N N 37 1F2 C44 O1 SING N N 38 1F2 N45 C47 SING N N 39 1F2 C51 C47 SING N N 40 1F2 C51 C56 DOUB Y N 41 1F2 O1 C14 SING N N 42 1F2 C14 C13 SING N N 43 1F2 C48 C47 SING N N 44 1F2 C5 N29 SING N N 45 1F2 C5 C6 SING N N 46 1F2 N55 C56 SING Y N 47 1F2 N29 C30 SING N N 48 1F2 C25 C6 SING N N 49 1F2 C6 O18 SING N N 50 1F2 C6 C7 SING N N 51 1F2 C13 C12 SING N N 52 1F2 C13 C28 SING N N 53 1F2 O11 C12 SING N N 54 1F2 O11 C7 SING N N 55 1F2 C30 O18 SING N N 56 1F2 C30 O31 DOUB N N 57 1F2 C12 O27 DOUB N N 58 1F2 C7 C24 SING N N 59 1F2 C24 C26 SING N N 60 1F2 C2 H1 SING N N 61 1F2 C3 H2 SING N N 62 1F2 C5 H3 SING N N 63 1F2 C7 H4 SING N N 64 1F2 C8 H5 SING N N 65 1F2 C8 H6 SING N N 66 1F2 C9 H7 SING N N 67 1F2 C13 H8 SING N N 68 1F2 C14 H9 SING N N 69 1F2 C15 H10 SING N N 70 1F2 C17 H11 SING N N 71 1F2 C17 H12 SING N N 72 1F2 C17 H13 SING N N 73 1F2 C20 H14 SING N N 74 1F2 C20 H15 SING N N 75 1F2 C20 H16 SING N N 76 1F2 C22 H17 SING N N 77 1F2 C22 H18 SING N N 78 1F2 C22 H19 SING N N 79 1F2 C23 H20 SING N N 80 1F2 C23 H21 SING N N 81 1F2 C23 H22 SING N N 82 1F2 C24 H23 SING N N 83 1F2 C24 H24 SING N N 84 1F2 C25 H25 SING N N 85 1F2 C25 H26 SING N N 86 1F2 C25 H27 SING N N 87 1F2 C26 H28 SING N N 88 1F2 C26 H29 SING N N 89 1F2 C26 H30 SING N N 90 1F2 C28 H31 SING N N 91 1F2 C28 H32 SING N N 92 1F2 C28 H33 SING N N 93 1F2 N29 H34 SING N N 94 1F2 C32 H35 SING N N 95 1F2 C34 H36 SING N N 96 1F2 C35 H37 SING N N 97 1F2 C35 H38 SING N N 98 1F2 C36 H39 SING N N 99 1F2 C37 H40 SING N N 100 1F2 C39 H42 SING N N 101 1F2 C39 H43 SING N N 102 1F2 C39 H44 SING N N 103 1F2 C40 H45 SING N N 104 1F2 C40 H46 SING N N 105 1F2 C40 H47 SING N N 106 1F2 O41 H48 SING N N 107 1F2 C42 H49 SING N N 108 1F2 C42 H50 SING N N 109 1F2 C42 H51 SING N N 110 1F2 C43 H52 SING N N 111 1F2 C43 H53 SING N N 112 1F2 C43 H54 SING N N 113 1F2 C47 H55 SING N N 114 1F2 C48 H56 SING N N 115 1F2 C48 H57 SING N N 116 1F2 C49 H58 SING N N 117 1F2 C49 H59 SING N N 118 1F2 C50 H60 SING N N 119 1F2 C50 H61 SING N N 120 1F2 C52 H62 SING N N 121 1F2 C53 H63 SING N N 122 1F2 C54 H64 SING N N 123 1F2 C56 H65 SING N N 124 # 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 1F2 SMILES ACDLabs 12.01 "O=C4OC5(C(OC(=O)C(C(OC(=O)N2C(c1cccnc1)CCC2)C(C(OC3OC(C)CC(N(C)C)C3O)C(OC)(C)CC(C(=O)C(C)C5N4)C)C)C)CC)C" 1F2 InChI InChI 1.03 ;InChI=1S/C41H64N4O11/c1-12-30-41(8)34(43-38(49)56-41)24(4)31(46)22(2)20-40(7,51-11)35(55-37-32(47)29(44(9)10)19-23(3)52-37)25(5)33(26(6)36(48)53-30)54-39(50)45-18-14-16-28(45)27-15-13-17-42-21-27/h13,15,17,21-26,28-30,32-35,37,47H,12,14,16,18-20H2,1-11H3,(H,43,49)/t22-,23-,24+,25+,26-,28-,29+,30-,32-,33+,34-,35-,37+,40-,41-/m1/s1 ; 1F2 InChIKey InChI 1.03 QMAYKVIDQIRQBR-XPYOOJRRSA-N 1F2 SMILES_CANONICAL CACTVS 3.370 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCC[C@@H]2c3cccnc3)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]15C)OC" 1F2 SMILES CACTVS 3.370 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)N2CCC[CH]2c3cccnc3)[CH](C)[CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C)[C](C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O[C]15C)OC" 1F2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)N3CCC[C@@H]3c4cccnc4)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C" 1F2 SMILES "OpenEye OEToolkits" 1.7.6 "CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3CCCC3c4cccnc4)C)OC5C(C(CC(O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C" # 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 1F2 "SYSTEMATIC NAME" ACDLabs 12.01 ;(3aS,4R,7R,8S,9S,10R,11R,13R,15R,15aR)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,14-trioxo-10-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}tetradecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-8-yl (2R)-2-(pyridin-3-yl)pyrrolidine-1-carboxylate ; 1F2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;[(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-3,11,16-tris(oxidanylidene)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-9-yl] (2R)-2-pyridin-3-ylpyrrolidine-1-carboxylate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1F2 "Create component" 2013-01-10 RCSB 1F2 "Initial release" 2013-03-06 RCSB #