data_1F3 # _chem_comp.id 1F3 _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-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H66 N4 O12" _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 843.014 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1F3 _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 4IOA _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 1F3 C52 C52 C 0 1 Y N N 52.296 123.544 122.305 5.952 -0.313 0.701 C52 1F3 1 1F3 C56 C56 C 0 1 Y N N 51.126 123.723 124.384 5.144 -0.861 -1.487 C56 1F3 2 1F3 C53 C53 C 0 1 Y N N 53.374 124.180 122.874 6.313 -1.630 0.902 C53 1F3 3 1F3 C55 C55 C 0 1 Y N N 52.207 124.353 124.961 5.503 -2.181 -1.293 C55 1F3 4 1F3 C51 C51 C 0 1 Y N N 51.170 123.322 123.061 5.368 0.072 -0.492 C51 1F3 5 1F3 C54 C54 C 0 1 Y N N 53.330 124.572 124.191 6.089 -2.570 -0.096 C54 1F3 6 1F3 C3 C3 C 0 1 N N N 41.085 126.544 121.571 -4.451 -0.238 0.199 C3 1F3 7 1F3 C11 C11 C 0 1 N N N 44.376 125.327 125.623 -0.416 -1.664 -0.965 C11 1F3 8 1F3 C41 C41 C 0 1 N N N 39.841 127.554 125.662 -4.675 -4.807 1.131 C41 1F3 9 1F3 C58 C58 C 0 1 N N N 54.830 125.285 125.979 6.348 -4.457 1.329 C58 1F3 10 1F3 C44 C44 C 0 1 N N N 48.053 123.692 123.241 2.552 1.082 -1.183 C44 1F3 11 1F3 C49 C49 C 0 1 N N N 49.323 120.318 122.687 5.278 2.671 -2.792 C49 1F3 12 1F3 C48 C48 C 0 1 N N N 50.454 121.183 122.186 6.034 2.240 -1.555 C48 1F3 13 1F3 C7 C7 C 0 1 N N N 42.855 124.954 120.608 -4.254 2.210 -0.385 C7 1F3 14 1F3 C31 C31 C 0 1 N N N 47.835 122.707 117.749 0.051 3.047 3.499 C31 1F3 15 1F3 C50 C50 C 0 1 N N N 48.328 121.248 123.316 4.032 2.277 -2.692 C50 1F3 16 1F3 C47 C47 C 0 1 N N R 50.050 122.620 122.387 4.974 1.510 -0.707 C47 1F3 17 1F3 C2 C2 C 0 1 N N R 41.576 125.751 120.389 -5.159 1.065 0.002 C2 1F3 18 1F3 C1 C1 C 0 1 N N R 40.338 125.883 122.681 -5.195 -1.496 0.587 C1 1F3 19 1F3 C12 C12 C 0 1 N N R 45.358 124.233 125.402 0.138 -0.798 -2.070 C12 1F3 20 1F3 C14 C14 C 0 1 N N S 44.833 124.046 123.006 -0.909 1.471 -2.178 C14 1F3 21 1F3 C4 C4 C 0 1 N N R 40.916 126.470 123.971 -4.189 -2.573 0.984 C4 1F3 22 1F3 C32 C32 C 0 1 N N S 47.512 121.577 118.691 0.850 3.830 2.453 C32 1F3 23 1F3 C13 C13 C 0 1 N N S 45.918 124.382 124.012 0.239 0.646 -1.585 C13 1F3 24 1F3 C8 C8 C 0 1 N N R 45.087 124.553 121.584 -1.896 1.805 -1.067 C8 1F3 25 1F3 C33 C33 C 0 1 N N R 46.227 121.846 119.466 -0.043 4.094 1.237 C33 1F3 26 1F3 C30 C30 C 0 1 N N R 47.845 123.959 118.590 -0.470 1.753 2.869 C30 1F3 27 1F3 C6 C6 C 0 1 N N R 42.049 125.653 126.080 -2.013 -3.219 -0.103 C6 1F3 28 1F3 C28 C28 C 0 1 N N S 46.265 123.202 120.143 -0.560 2.760 0.694 C28 1F3 29 1F3 C5 C5 C 0 1 N N S 40.787 125.600 125.210 -3.543 -3.319 -0.185 C5 1F3 30 1F3 C9 C9 C 0 1 N N R 44.084 125.638 121.195 -3.320 2.036 -1.571 C9 1F3 31 1F3 C59 C59 C 0 1 N N N 56.306 125.058 126.037 6.839 -5.862 1.569 C59 1F3 32 1F3 C19 C19 C 0 1 N N N 40.465 124.816 119.981 -6.371 0.935 -0.919 C19 1F3 33 1F3 C16 C16 C 0 1 N N N 38.903 126.302 122.470 -6.081 -1.175 1.801 C16 1F3 34 1F3 C27 C27 C 0 1 N N N 46.490 124.522 126.345 1.532 -1.305 -2.446 C27 1F3 35 1F3 C21 C21 C 0 1 N N N 44.360 122.612 123.137 -0.322 2.773 -2.749 C21 1F3 36 1F3 C38 C38 C 0 1 N N N 47.968 125.178 117.736 -1.321 0.994 3.890 C38 1F3 37 1F3 C24 C24 C 0 1 N N N 40.372 124.178 124.883 -4.015 -2.843 -1.558 C24 1F3 38 1F3 C22 C22 C 0 1 N N N 44.697 126.561 120.177 -3.753 0.942 -2.533 C22 1F3 39 1F3 C25 C25 C 0 1 N N N 42.797 125.361 128.478 0.100 -4.554 -0.035 C25 1F3 40 1F3 C35 C35 C 0 1 N N N 46.237 120.327 116.970 0.156 5.851 3.591 C35 1F3 41 1F3 C36 C36 C 0 1 N N N 48.586 119.716 117.421 2.338 4.900 4.036 C36 1F3 42 1F3 C39 C39 C 0 1 N N N 44.703 127.274 122.850 -4.603 3.603 -2.883 C39 1F3 43 1F3 C23 C23 C 0 1 N N N 41.693 125.157 127.475 -1.416 -4.623 -0.237 C23 1F3 44 1F3 N40 N40 N 0 1 N N N 40.290 127.693 124.379 -4.840 -3.639 1.764 N40 1F3 45 1F3 N45 N45 N 0 1 N N N 48.848 122.576 123.154 3.753 1.590 -1.523 N45 1F3 46 1F3 N57 N57 N 0 1 N N N 54.472 125.212 124.660 6.455 -3.906 0.104 N57 1F3 47 1F3 N34 N34 N 0 1 N N N 47.341 120.308 117.941 1.291 5.108 3.027 N34 1F3 48 1F3 O15 O15 O 0 1 N N N 41.285 127.747 121.646 -3.247 -0.309 0.087 O15 1F3 49 1F3 O26 O26 O 0 1 N N N 44.732 126.469 125.884 0.122 -1.706 0.109 O26 1F3 50 1F3 O42 O42 O 0 1 N N N 39.612 128.426 126.481 -5.152 -5.851 1.521 O42 1F3 51 1F3 O60 O60 O 0 1 N N N 54.118 125.543 126.950 5.857 -3.824 2.239 O60 1F3 52 1F3 O46 O46 O 0 1 N N N 48.342 124.790 122.785 2.416 0.502 -0.124 O46 1F3 53 1F3 O10 O10 O 0 1 N N N 43.092 124.851 125.479 -1.526 -2.389 -1.189 O10 1F3 54 1F3 O17 O17 O 0 1 N N N 39.742 126.231 125.946 -3.948 -4.712 0.016 O17 1F3 55 1F3 O29 O29 O 0 1 N N N 46.563 124.161 119.143 -1.268 2.069 1.726 O29 1F3 56 1F3 O37 O37 O 0 1 N N N 46.115 120.867 120.493 0.715 4.760 0.225 O37 1F3 57 1F3 O43 O43 O 0 1 N N N 46.927 123.384 123.948 1.503 1.218 -2.016 O43 1F3 58 1F3 O20 O20 O 0 1 N N N 44.972 123.465 120.672 -1.439 3.002 -0.407 O20 1F3 59 1F3 O18 O18 O 0 1 N N N 43.694 126.408 122.346 -3.338 3.289 -2.297 O18 1F3 60 1F3 H1 H1 H 0 1 N N N 52.334 123.222 121.275 6.121 0.417 1.479 H1 1F3 61 1F3 H2 H2 H 0 1 N N N 50.237 123.541 124.970 4.688 -0.558 -2.418 H2 1F3 62 1F3 H3 H3 H 0 1 N N N 54.258 124.372 122.284 6.769 -1.930 1.834 H3 1F3 63 1F3 H4 H4 H 0 1 N N N 52.176 124.668 125.993 5.327 -2.909 -2.071 H4 1F3 64 1F3 H5 H5 H 0 1 N N N 49.246 119.244 122.608 5.697 3.220 -3.622 H5 1F3 65 1F3 H6 H6 H 0 1 N N N 50.630 120.989 121.118 6.845 1.561 -1.820 H6 1F3 66 1F3 H7 H7 H 0 1 N N N 51.371 120.968 122.754 6.420 3.108 -1.021 H7 1F3 67 1F3 H8 H8 H 0 1 N N N 42.601 124.123 121.282 -4.872 3.115 -0.554 H8 1F3 68 1F3 H9 H9 H 0 1 N N N 43.152 124.553 119.628 -3.635 2.456 0.500 H9 1F3 69 1F3 H10 H10 H 0 1 N N N 47.069 122.780 116.963 0.695 2.806 4.345 H10 1F3 70 1F3 H11 H11 H 0 1 N N N 48.821 122.549 117.287 -0.790 3.650 3.841 H11 1F3 71 1F3 H12 H12 H 0 1 N N N 47.401 120.972 123.797 3.290 2.471 -3.453 H12 1F3 72 1F3 H13 H13 H 0 1 N N N 49.862 123.084 121.407 4.836 2.015 0.249 H13 1F3 73 1F3 H14 H14 H 0 1 N N N 41.753 126.451 119.559 -5.585 1.338 1.004 H14 1F3 74 1F3 H15 H15 H 0 1 N N N 40.449 124.789 122.655 -5.838 -1.827 -0.217 H15 1F3 75 1F3 H16 H16 H 0 1 N N N 44.922 123.237 125.569 -0.516 -0.859 -2.936 H16 1F3 76 1F3 H17 H17 H 0 1 N N N 43.970 124.639 123.343 -1.358 0.914 -2.984 H17 1F3 77 1F3 H18 H18 H 0 1 N N N 41.987 126.657 123.802 -3.409 -2.106 1.609 H18 1F3 78 1F3 H19 H19 H 0 1 N N N 48.338 121.464 119.408 1.719 3.247 2.148 H19 1F3 79 1F3 H20 H20 H 0 1 N N N 46.313 125.395 123.846 0.177 0.669 -0.499 H20 1F3 80 1F3 H21 H21 H 0 1 N N N 46.101 124.978 121.539 -1.891 1.002 -0.328 H21 1F3 81 1F3 H22 H22 H 0 1 N N N 45.368 121.799 118.781 -0.886 4.719 1.533 H22 1F3 82 1F3 H23 H23 H 0 1 N N N 48.637 123.920 119.353 0.372 1.132 2.564 H23 1F3 83 1F3 H24 H24 H 0 1 N N N 42.381 126.699 126.152 -1.724 -2.788 0.852 H24 1F3 84 1F3 H25 H25 H 0 1 N N N 47.027 123.202 120.936 0.281 2.152 0.360 H25 1F3 85 1F3 H26 H26 H 0 1 N N N 56.652 125.157 127.076 6.670 -6.134 2.611 H26 1F3 86 1F3 H27 H27 H 0 1 N N N 56.536 124.047 125.669 6.297 -6.551 0.921 H27 1F3 87 1F3 H28 H28 H 0 1 N N N 56.816 125.802 125.408 7.905 -5.917 1.347 H28 1F3 88 1F3 H29 H29 H 0 1 N N N 39.541 125.391 119.823 -6.040 0.640 -1.915 H29 1F3 89 1F3 H30 H30 H 0 1 N N N 40.742 124.303 119.048 -7.049 0.180 -0.523 H30 1F3 90 1F3 H31 H31 H 0 1 N N N 40.302 124.072 120.775 -6.887 1.893 -0.977 H31 1F3 91 1F3 H32 H32 H 0 1 N N N 38.271 125.856 123.252 -6.788 -0.389 1.537 H32 1F3 92 1F3 H33 H33 H 0 1 N N N 38.830 127.398 122.521 -6.628 -2.070 2.099 H33 1F3 93 1F3 H34 H34 H 0 1 N N N 38.562 125.957 121.483 -5.457 -0.839 2.629 H34 1F3 94 1F3 H35 H35 H 0 1 N N N 46.137 124.428 127.382 1.463 -2.338 -2.786 H35 1F3 95 1F3 H36 H36 H 0 1 N N N 47.306 123.806 126.169 1.941 -0.685 -3.244 H36 1F3 96 1F3 H37 H37 H 0 1 N N N 46.857 125.545 126.174 2.184 -1.252 -1.574 H37 1F3 97 1F3 H38 H38 H 0 1 N N N 44.214 122.369 124.200 0.407 2.534 -3.523 H38 1F3 98 1F3 H39 H39 H 0 1 N N N 43.408 122.489 122.599 -1.123 3.376 -3.177 H39 1F3 99 1F3 H40 H40 H 0 1 N N N 45.114 121.937 122.707 0.166 3.332 -1.950 H40 1F3 100 1F3 H41 H41 H 0 1 N N N 47.973 126.074 118.374 -2.163 1.615 4.194 H41 1F3 101 1F3 H42 H42 H 0 1 N N N 48.906 125.131 117.163 -1.692 0.073 3.441 H42 1F3 102 1F3 H43 H43 H 0 1 N N N 47.116 125.227 117.042 -0.713 0.754 4.762 H43 1F3 103 1F3 H44 H44 H 0 1 N N N 40.294 123.595 125.813 -3.776 -1.786 -1.678 H44 1F3 104 1F3 H45 H45 H 0 1 N N N 39.397 124.189 124.374 -3.512 -3.420 -2.335 H45 1F3 105 1F3 H46 H46 H 0 1 N N N 41.124 123.719 124.224 -5.092 -2.983 -1.641 H46 1F3 106 1F3 H47 H47 H 0 1 N N N 45.582 127.049 120.610 -4.754 1.160 -2.904 H47 1F3 107 1F3 H48 H48 H 0 1 N N N 44.995 125.983 119.290 -3.057 0.898 -3.371 H48 1F3 108 1F3 H49 H49 H 0 1 N N N 43.962 127.326 119.886 -3.758 -0.016 -2.014 H49 1F3 109 1F3 H50 H50 H 0 1 N N N 42.476 124.983 129.460 0.316 -4.160 0.958 H50 1F3 110 1F3 H51 H51 H 0 1 N N N 43.695 124.816 128.151 0.525 -5.554 -0.130 H51 1F3 111 1F3 H52 H52 H 0 1 N N N 43.028 126.434 128.556 0.537 -3.900 -0.789 H52 1F3 112 1F3 H53 H53 H 0 1 N N N 45.349 120.782 117.433 0.511 6.793 4.009 H53 1F3 113 1F3 H54 H54 H 0 1 N N N 46.534 120.916 116.089 -0.572 6.053 2.806 H54 1F3 114 1F3 H55 H55 H 0 1 N N N 46.003 119.298 116.661 -0.312 5.258 4.377 H55 1F3 115 1F3 H56 H56 H 0 1 N N N 49.359 119.739 118.204 1.949 4.271 4.838 H56 1F3 116 1F3 H57 H57 H 0 1 N N N 48.399 118.674 117.121 3.195 4.411 3.574 H57 1F3 117 1F3 H58 H58 H 0 1 N N N 48.930 120.292 116.549 2.645 5.862 4.445 H58 1F3 118 1F3 H59 H59 H 0 1 N N N 44.317 127.818 123.724 -4.510 4.503 -3.490 H59 1F3 119 1F3 H60 H60 H 0 1 N N N 45.581 126.681 123.146 -4.929 2.773 -3.510 H60 1F3 120 1F3 H61 H61 H 0 1 N N N 44.993 127.993 122.069 -5.337 3.772 -2.094 H61 1F3 121 1F3 H62 H62 H 0 1 N N N 40.801 125.700 127.822 -1.853 -5.278 0.517 H62 1F3 122 1F3 H63 H63 H 0 1 N N N 41.468 124.082 127.417 -1.632 -5.017 -1.230 H63 1F3 123 1F3 H64 H64 H 0 1 N N N 40.197 128.514 123.816 -5.294 -3.532 2.610 H64 1F3 124 1F3 H65 H65 H 0 1 N N N 55.072 125.648 123.989 6.785 -4.435 -0.639 H65 1F3 125 1F3 H67 H67 H 0 1 N N N 45.319 121.017 120.989 0.211 4.960 -0.576 H67 1F3 126 # 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 1F3 C35 N34 SING N N 1 1F3 C36 N34 SING N N 2 1F3 C38 C30 SING N N 3 1F3 C31 C30 SING N N 4 1F3 C31 C32 SING N N 5 1F3 N34 C32 SING N N 6 1F3 C30 O29 SING N N 7 1F3 C32 C33 SING N N 8 1F3 O29 C28 SING N N 9 1F3 C33 C28 SING N N 10 1F3 C33 O37 SING N N 11 1F3 C19 C2 SING N N 12 1F3 C28 O20 SING N N 13 1F3 C22 C9 SING N N 14 1F3 C2 C7 SING N N 15 1F3 C2 C3 SING N N 16 1F3 C7 C9 SING N N 17 1F3 O20 C8 SING N N 18 1F3 C9 C8 SING N N 19 1F3 C9 O18 SING N N 20 1F3 C3 O15 DOUB N N 21 1F3 C3 C1 SING N N 22 1F3 C8 C14 SING N N 23 1F3 C48 C47 SING N N 24 1F3 C48 C49 SING N N 25 1F3 C52 C53 DOUB Y N 26 1F3 C52 C51 SING Y N 27 1F3 O18 C39 SING N N 28 1F3 C47 C51 SING N N 29 1F3 C47 N45 SING N N 30 1F3 C16 C1 SING N N 31 1F3 C1 C4 SING N N 32 1F3 C49 C50 DOUB N N 33 1F3 O46 C44 DOUB N N 34 1F3 C53 C54 SING Y N 35 1F3 C14 C21 SING N N 36 1F3 C14 C13 SING N N 37 1F3 C51 C56 DOUB Y N 38 1F3 N45 C44 SING N N 39 1F3 N45 C50 SING N N 40 1F3 C44 O43 SING N N 41 1F3 O43 C13 SING N N 42 1F3 C4 N40 SING N N 43 1F3 C4 C5 SING N N 44 1F3 C13 C12 SING N N 45 1F3 C54 N57 SING N N 46 1F3 C54 C55 DOUB Y N 47 1F3 N40 C41 SING N N 48 1F3 C56 C55 SING Y N 49 1F3 N57 C58 SING N N 50 1F3 C24 C5 SING N N 51 1F3 C5 O17 SING N N 52 1F3 C5 C6 SING N N 53 1F3 C12 C11 SING N N 54 1F3 C12 C27 SING N N 55 1F3 O10 C11 SING N N 56 1F3 O10 C6 SING N N 57 1F3 C11 O26 DOUB N N 58 1F3 C41 O17 SING N N 59 1F3 C41 O42 DOUB N N 60 1F3 C58 C59 SING N N 61 1F3 C58 O60 DOUB N N 62 1F3 C6 C23 SING N N 63 1F3 C23 C25 SING N N 64 1F3 C52 H1 SING N N 65 1F3 C56 H2 SING N N 66 1F3 C53 H3 SING N N 67 1F3 C55 H4 SING N N 68 1F3 C49 H5 SING N N 69 1F3 C48 H6 SING N N 70 1F3 C48 H7 SING N N 71 1F3 C7 H8 SING N N 72 1F3 C7 H9 SING N N 73 1F3 C31 H10 SING N N 74 1F3 C31 H11 SING N N 75 1F3 C50 H12 SING N N 76 1F3 C47 H13 SING N N 77 1F3 C2 H14 SING N N 78 1F3 C1 H15 SING N N 79 1F3 C12 H16 SING N N 80 1F3 C14 H17 SING N N 81 1F3 C4 H18 SING N N 82 1F3 C32 H19 SING N N 83 1F3 C13 H20 SING N N 84 1F3 C8 H21 SING N N 85 1F3 C33 H22 SING N N 86 1F3 C30 H23 SING N N 87 1F3 C6 H24 SING N N 88 1F3 C28 H25 SING N N 89 1F3 C59 H26 SING N N 90 1F3 C59 H27 SING N N 91 1F3 C59 H28 SING N N 92 1F3 C19 H29 SING N N 93 1F3 C19 H30 SING N N 94 1F3 C19 H31 SING N N 95 1F3 C16 H32 SING N N 96 1F3 C16 H33 SING N N 97 1F3 C16 H34 SING N N 98 1F3 C27 H35 SING N N 99 1F3 C27 H36 SING N N 100 1F3 C27 H37 SING N N 101 1F3 C21 H38 SING N N 102 1F3 C21 H39 SING N N 103 1F3 C21 H40 SING N N 104 1F3 C38 H41 SING N N 105 1F3 C38 H42 SING N N 106 1F3 C38 H43 SING N N 107 1F3 C24 H44 SING N N 108 1F3 C24 H45 SING N N 109 1F3 C24 H46 SING N N 110 1F3 C22 H47 SING N N 111 1F3 C22 H48 SING N N 112 1F3 C22 H49 SING N N 113 1F3 C25 H50 SING N N 114 1F3 C25 H51 SING N N 115 1F3 C25 H52 SING N N 116 1F3 C35 H53 SING N N 117 1F3 C35 H54 SING N N 118 1F3 C35 H55 SING N N 119 1F3 C36 H56 SING N N 120 1F3 C36 H57 SING N N 121 1F3 C36 H58 SING N N 122 1F3 C39 H59 SING N N 123 1F3 C39 H60 SING N N 124 1F3 C39 H61 SING N N 125 1F3 C23 H62 SING N N 126 1F3 C23 H63 SING N N 127 1F3 N40 H64 SING N N 128 1F3 N57 H65 SING N N 129 1F3 O37 H67 SING N N 130 # 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 1F3 SMILES ACDLabs 12.01 "O=C(Nc1ccc(cc1)C2N(C=CC2)C(=O)OC4C(C(OC3OC(C)CC(N(C)C)C3O)C(OC)(C)CC(C(=O)C(C)C5NC(=O)OC5(C(OC(=O)C4C)CC)C)C)C)C" 1F3 InChI InChI 1.03 ;InChI=1S/C44H66N4O12/c1-13-33-44(9)37(46-41(53)60-44)25(4)34(50)23(2)22-43(8,55-12)38(59-40-35(51)32(47(10)11)21-24(3)56-40)26(5)36(27(6)39(52)57-33)58-42(54)48-20-14-15-31(48)29-16-18-30(19-17-29)45-28(7)49/h14,16-20,23-27,31-33,35-38,40,51H,13,15,21-22H2,1-12H3,(H,45,49)(H,46,53)/t23-,24-,25+,26+,27-,31-,32+,33-,35-,36+,37-,38-,40+,43-,44-/m1/s1 ; 1F3 InChIKey InChI 1.03 ZKTKUJCCBJLCJA-RDDSPYQVSA-N 1F3 SMILES_CANONICAL CACTVS 3.370 "CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C=CC[C@@H]2c3ccc(NC(C)=O)cc3)[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" 1F3 SMILES CACTVS 3.370 "CC[CH]1OC(=O)[CH](C)[CH](OC(=O)N2C=CC[CH]2c3ccc(NC(C)=O)cc3)[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" 1F3 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)N3C=CC[C@@H]3c4ccc(cc4)NC(=O)C)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" 1F3 SMILES "OpenEye OEToolkits" 1.7.6 "CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)N3C=CCC3c4ccc(cc4)NC(=O)C)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 1F3 "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-[4-(acetylamino)phenyl]-2,3-dihydro-1H-pyrrole-1-carboxylate ; 1F3 "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-(4-acetamidophenyl)-2,3-dihydropyrrole-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 1F3 "Create component" 2013-01-10 RCSB 1F3 "Initial release" 2013-03-06 RCSB #