data_ZIT # _chem_comp.id ZIT _chem_comp.name AZITHROMYCIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C38 H72 N2 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-06-20 _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 748.984 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZIT _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 1M1K _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 ZIT C1 C1 C 0 1 N N N 69.352 136.815 92.797 1.922 -1.060 2.146 C1 ZIT 1 ZIT C2 C2 C 0 1 N N R 68.836 135.941 93.931 1.290 -2.256 1.465 C2 ZIT 2 ZIT C3 C3 C 0 1 N N S 68.856 134.372 93.416 0.720 -1.813 0.121 C3 ZIT 3 ZIT C4 C4 C 0 1 N N S 67.449 134.033 92.832 -0.604 -2.501 -0.175 C4 ZIT 4 ZIT C5 C5 C 0 1 N N R 67.483 132.529 92.265 -1.709 -1.445 -0.269 C5 ZIT 5 ZIT C6 C6 C 0 1 N N R 67.427 132.591 90.681 -2.736 -1.601 0.859 C6 ZIT 6 ZIT C7 C7 C 0 1 N N N 65.942 132.958 90.167 -3.664 -0.392 0.816 C7 ZIT 7 ZIT C8 C8 C 0 1 N N R 65.815 133.126 88.612 -4.069 0.183 2.174 C8 ZIT 8 ZIT C9 C9 C 0 1 N N N 65.745 134.681 88.208 -2.873 0.866 2.785 C9 ZIT 9 ZIT N10 N10 N 0 1 N N N 67.104 135.344 88.304 -2.852 1.123 4.249 N10 ZIT 10 ZIT C11 C11 C 0 1 N N R 66.891 136.842 88.591 -1.511 1.770 4.486 C11 ZIT 11 ZIT C12 C12 C 0 1 N N R 67.995 137.352 89.499 -0.334 1.088 3.833 C12 ZIT 12 ZIT C13 C13 C 0 1 N N S 67.619 138.645 90.341 0.947 1.288 4.655 C13 ZIT 13 ZIT C14 C14 C 0 1 N N R 68.764 138.756 91.442 2.083 0.420 4.081 C14 ZIT 14 ZIT C15 C15 C 0 1 N N N 68.762 140.105 92.171 2.953 -0.114 5.230 C15 ZIT 15 ZIT C16 C16 C 0 1 N N N 69.964 140.255 93.084 4.099 -0.950 4.656 C16 ZIT 16 ZIT C17 C17 C 0 1 N N N 69.649 136.318 95.165 2.342 -3.339 1.248 C17 ZIT 17 ZIT C18 C18 C 0 1 N N N 66.257 134.293 93.800 -0.506 -3.206 -1.542 C18 ZIT 18 ZIT C19 C19 C 0 1 N N N 67.904 131.255 90.098 -1.996 -1.807 2.174 C19 ZIT 19 ZIT C20 C20 C 0 1 N N N 64.448 132.530 88.219 -4.842 -0.830 3.006 C20 ZIT 20 ZIT C21 C21 C 0 1 N N N 67.971 135.045 87.208 -2.592 -0.208 4.893 C21 ZIT 21 ZIT C22 C22 C 0 1 N N N 66.664 137.722 87.361 -1.597 3.232 4.010 C22 ZIT 22 ZIT C23 C23 C 0 1 N N N 66.222 138.609 90.927 0.779 0.916 6.127 C23 ZIT 23 ZIT O1 O1 O 0 1 N N N 70.499 136.735 92.340 2.826 -0.473 1.581 O1 ZIT 24 ZIT O6 O6 O 0 1 N N N 68.323 133.611 90.174 -3.511 -2.803 0.625 O6 ZIT 25 ZIT O12 O12 O 0 1 N N N 69.203 137.699 88.798 -0.117 1.732 2.554 O12 ZIT 26 ZIT O13 O13 O 0 1 N N N 67.689 139.829 89.530 1.362 2.660 4.569 O13 ZIT 27 ZIT O14 O14 O 0 1 N N N 68.420 137.704 92.442 1.502 -0.692 3.359 O14 ZIT 28 ZIT C1A C1A C 0 1 N N S 66.612 130.590 93.628 -1.896 -0.456 -2.330 C1A ZIT 29 ZIT C2A C2A C 0 1 N N R 65.317 130.095 94.361 -2.491 -0.561 -3.736 C2A ZIT 30 ZIT C3A C3A C 0 1 N N S 65.715 128.858 95.240 -1.951 0.588 -4.593 C3A ZIT 31 ZIT C4A C4A C 0 1 N N N 66.345 127.763 94.294 -2.225 1.910 -3.867 C4A ZIT 32 ZIT C5A C5A C 0 1 N N R 67.578 128.365 93.538 -1.651 1.829 -2.450 C5A ZIT 33 ZIT C6A C6A C 0 1 N N N 68.153 127.491 92.443 -1.891 3.157 -1.729 C6A ZIT 34 ZIT C7A C7A C 0 1 N N N 64.795 126.893 96.725 -4.016 1.005 -5.652 C7A ZIT 35 ZIT C8A C8A C 0 1 N N N 64.145 129.139 97.265 -2.005 1.662 -6.691 C8A ZIT 36 ZIT O1A O1A O 0 1 N N N 66.340 131.739 92.787 -2.367 -1.544 -1.532 O1A ZIT 37 ZIT O2A O2A O 0 1 N N N 64.719 131.075 95.153 -2.117 -1.810 -4.321 O2A ZIT 38 ZIT N3A N3A N 0 1 N N N 64.602 128.251 96.172 -2.627 0.594 -5.898 N3A ZIT 39 ZIT O5A O5A O 0 1 N N N 67.196 129.597 92.802 -2.289 0.776 -1.730 O5A ZIT 40 ZIT C1B C1B C 0 1 N N R 70.587 133.192 94.722 2.290 -0.869 -1.276 C1B ZIT 41 ZIT C2B C2B C 0 1 N N N 70.917 132.861 96.177 3.534 -1.177 -2.110 C2B ZIT 42 ZIT C3B C3B C 0 1 N N R 70.504 131.387 96.628 4.236 0.121 -2.501 C3B ZIT 43 ZIT C4B C4B C 0 1 N N S 70.956 130.398 95.495 3.250 1.134 -3.066 C4B ZIT 44 ZIT C5B C5B C 0 1 N N S 70.462 130.838 94.097 1.912 1.173 -2.352 C5B ZIT 45 ZIT C6B C6B C 0 1 N N N 71.041 129.912 93.031 1.963 2.075 -1.119 C6B ZIT 46 ZIT C7B C7B C 0 1 N N N 71.168 130.982 97.912 4.988 0.699 -1.299 C7B ZIT 47 ZIT C8B C8B C 0 1 N N N 68.251 132.125 97.467 5.931 1.021 -3.777 C8B ZIT 48 ZIT O1B O1B O 0 1 N N N 69.169 133.517 94.573 1.660 -2.110 -0.921 O1B ZIT 49 ZIT O3B O3B O 0 1 N N N 69.062 131.198 96.699 5.208 -0.184 -3.522 O3B ZIT 50 ZIT O4B O4B O 0 1 N N N 70.469 129.112 95.813 3.033 0.850 -4.458 O4B ZIT 51 ZIT O5B O5B O 0 1 N N N 70.947 132.150 93.802 1.381 -0.096 -2.041 O5B ZIT 52 ZIT H2 H2 H 0 1 N N N 67.772 136.095 94.229 0.496 -2.638 2.108 H2 ZIT 53 ZIT H3 H3 H 0 1 N N N 69.623 134.205 92.624 0.551 -0.720 0.136 H3 ZIT 54 ZIT H4 H4 H 0 1 N N N 67.245 134.746 91.999 -0.820 -3.256 0.575 H4 ZIT 55 ZIT H5 H5 H 0 1 N N N 68.421 132.027 92.598 -1.249 -0.455 -0.180 H5 ZIT 56 ZIT H71 1H7 H 0 1 N N N 65.206 132.206 90.537 -3.132 0.422 0.288 H71 ZIT 57 ZIT H72 2H7 H 0 1 N N N 65.564 133.868 90.688 -4.552 -0.627 0.209 H72 ZIT 58 ZIT H8 H8 H 0 1 N N N 66.686 132.640 88.114 -4.834 0.980 1.934 H8 ZIT 59 ZIT H91 1H9 H 0 1 N N N 65.294 134.819 87.197 -1.954 0.450 2.473 H91 ZIT 60 ZIT H92 2H9 H 0 1 N N N 64.982 135.225 88.813 -2.888 1.886 2.310 H92 ZIT 61 ZIT H11 H11 H 0 1 N N N 65.915 136.925 89.124 -1.419 1.789 5.580 H11 ZIT 62 ZIT H12 H12 H 0 1 N N N 68.146 136.477 90.174 -0.478 0.031 3.622 H12 ZIT 63 ZIT H14 H14 H 0 1 N N N 69.765 138.645 90.963 2.705 1.036 3.435 H14 ZIT 64 ZIT H151 1H15 H 0 0 N N N 68.690 140.954 91.452 2.345 -0.735 5.888 H151 ZIT 65 ZIT H152 2H15 H 0 0 N N N 67.808 140.264 92.726 3.362 0.722 5.796 H152 ZIT 66 ZIT H161 1H16 H 0 0 N N N 69.962 141.235 93.614 4.716 -1.329 5.471 H161 ZIT 67 ZIT H162 2H16 H 0 0 N N N 70.035 139.405 93.802 3.690 -1.787 4.090 H162 ZIT 68 ZIT H163 3H16 H 0 0 N N N 70.917 140.095 92.528 4.707 -0.329 3.998 H163 ZIT 69 ZIT H171 1H17 H 0 0 N N N 69.271 135.677 95.995 2.752 -3.646 2.210 H171 ZIT 70 ZIT H172 2H17 H 0 0 N N N 70.750 136.239 95.010 1.884 -4.198 0.757 H172 ZIT 71 ZIT H173 3H17 H 0 0 N N N 69.621 137.408 95.397 3.143 -2.947 0.621 H173 ZIT 72 ZIT H181 1H18 H 0 0 N N N 65.251 134.050 93.382 0.263 -3.976 -1.499 H181 ZIT 73 ZIT H182 2H18 H 0 0 N N N 66.416 133.751 94.761 -1.465 -3.663 -1.785 H182 ZIT 74 ZIT H183 3H18 H 0 0 N N N 66.279 135.346 94.164 -0.247 -2.476 -2.309 H183 ZIT 75 ZIT H191 1H19 H 0 0 N N N 67.864 131.298 88.984 -1.235 -1.035 2.289 H191 ZIT 76 ZIT H192 2H19 H 0 0 N N N 68.914 130.969 90.472 -2.702 -1.747 3.002 H192 ZIT 77 ZIT H193 3H19 H 0 0 N N N 67.331 130.389 90.505 -1.520 -2.788 2.173 H193 ZIT 78 ZIT H201 1H20 H 0 0 N N N 64.357 132.649 87.114 -5.063 -0.403 3.985 H201 ZIT 79 ZIT H202 2H20 H 0 0 N N N 64.309 131.478 88.562 -5.774 -1.080 2.500 H202 ZIT 80 ZIT H203 3H20 H 0 0 N N N 63.594 132.973 88.782 -4.242 -1.732 3.130 H203 ZIT 81 ZIT H211 1H21 H 0 0 N N N 68.971 135.532 87.278 -1.713 -0.665 4.439 H211 ZIT 82 ZIT H212 2H21 H 0 0 N N N 68.080 133.942 87.083 -2.419 -0.067 5.960 H212 ZIT 83 ZIT H213 3H21 H 0 0 N N N 67.479 135.295 86.239 -3.456 -0.856 4.747 H213 ZIT 84 ZIT H221 1H22 H 0 0 N N N 66.509 138.806 87.568 -2.371 3.752 4.574 H221 ZIT 85 ZIT H222 2H22 H 0 0 N N N 67.500 137.587 86.635 -0.638 3.724 4.171 H222 ZIT 86 ZIT H223 3H22 H 0 0 N N N 65.814 137.324 86.758 -1.844 3.254 2.948 H223 ZIT 87 ZIT H231 1H23 H 0 0 N N N 65.958 139.516 91.518 1.721 1.079 6.652 H231 ZIT 88 ZIT H232 2H23 H 0 0 N N N 65.465 138.427 90.128 0.002 1.537 6.573 H232 ZIT 89 ZIT H233 3H23 H 0 0 N N N 66.075 137.687 91.536 0.496 -0.133 6.207 H233 ZIT 90 ZIT HO6 HO6 H 0 1 N N N 68.289 133.648 89.225 -4.146 -2.872 1.350 HO6 ZIT 91 ZIT HO12 HO12 H 0 0 N N N 69.894 138.018 89.366 0.671 1.329 2.168 HO12 ZIT 92 ZIT HO13 HO13 H 0 0 N N N 67.464 140.602 90.033 2.168 2.742 5.097 HO13 ZIT 93 ZIT H1A1 1H1A H 0 0 N N N 67.320 130.853 94.447 -0.808 -0.498 -2.392 H1A1 ZIT 94 ZIT H2A1 1H2A H 0 0 N N N 64.557 129.826 93.589 -3.577 -0.495 -3.679 H2A1 ZIT 95 ZIT H3A1 1H3A H 0 0 N N N 66.452 129.239 95.984 -0.878 0.466 -4.738 H3A1 ZIT 96 ZIT H4A1 1H4A H 0 0 N N N 66.605 126.830 94.846 -3.300 2.082 -3.815 H4A1 ZIT 97 ZIT H4A2 2H4A H 0 0 N N N 65.593 127.330 93.593 -1.749 2.729 -4.407 H4A2 ZIT 98 ZIT H5A1 1H5A H 0 0 N N N 68.318 128.511 94.358 -0.580 1.634 -2.504 H5A1 ZIT 99 ZIT H6A1 1C6A H 0 0 N N N 69.030 127.919 91.904 -1.478 3.102 -0.722 H6A1 ZIT 100 ZIT H6A2 2C6A H 0 0 N N N 68.406 126.484 92.849 -1.404 3.962 -2.279 H6A2 ZIT 101 ZIT H6A3 3C6A H 0 0 N N N 67.355 127.213 91.715 -2.962 3.351 -1.673 H6A3 ZIT 102 ZIT H7A1 1H7A H 0 0 N N N 64.006 126.462 97.385 -4.600 0.875 -6.563 H7A1 ZIT 103 ZIT H7A2 2H7A H 0 0 N N N 64.984 126.185 95.884 -4.441 0.391 -4.858 H7A2 ZIT 104 ZIT H7A3 3H7A H 0 0 N N N 65.771 126.858 97.261 -4.037 2.052 -5.353 H7A3 ZIT 105 ZIT H8A1 1H8A H 0 0 N N N 63.356 128.708 97.925 -2.466 1.697 -7.678 H8A1 ZIT 106 ZIT H8A2 2H8A H 0 0 N N N 65.015 129.476 97.875 -2.149 2.619 -6.188 H8A2 ZIT 107 ZIT H8A3 3H8A H 0 0 N N N 63.807 130.117 96.849 -0.938 1.464 -6.795 H8A3 ZIT 108 ZIT HO2A HO2A H 0 0 N N N 63.934 130.775 95.597 -2.476 -2.504 -3.751 HO2A ZIT 109 ZIT H1B1 1H1B H 0 0 N N N 71.208 134.081 94.463 2.572 -0.359 -0.359 H1B1 ZIT 110 ZIT H2B1 1H2B H 0 0 N N N 71.998 133.041 96.381 4.216 -1.800 -1.526 H2B1 ZIT 111 ZIT H2B2 2H2B H 0 0 N N N 70.464 133.617 96.860 3.242 -1.722 -3.010 H2B2 ZIT 112 ZIT H4B1 1H4B H 0 0 N N N 72.069 130.394 95.444 3.708 2.136 -3.008 H4B1 ZIT 113 ZIT H5B1 1H5B H 0 0 N N N 69.347 130.809 94.098 1.189 1.653 -3.054 H5B1 ZIT 114 ZIT H6B1 1C6B H 0 0 N N N 70.684 130.229 92.023 0.988 2.080 -0.631 H6B1 ZIT 115 ZIT H6B2 2C6B H 0 0 N N N 72.153 129.854 93.084 2.715 1.700 -0.425 H6B2 ZIT 116 ZIT H6B3 3C6B H 0 0 N N N 70.814 128.840 93.238 2.222 3.090 -1.422 H6B3 ZIT 117 ZIT H7B1 1H7B H 0 0 N N N 70.879 129.952 98.227 5.824 0.047 -1.046 H7B1 ZIT 118 ZIT H7B2 2H7B H 0 0 N N N 72.275 131.088 97.844 5.364 1.691 -1.549 H7B2 ZIT 119 ZIT H7B3 3H7B H 0 0 N N N 70.968 131.722 98.721 4.311 0.770 -0.448 H7B3 ZIT 120 ZIT H8B1 1H8B H 0 0 N N N 67.146 131.980 97.521 6.606 0.868 -4.619 H8B1 ZIT 121 ZIT H8B2 2H8B H 0 0 N N N 68.653 132.171 98.505 5.231 1.822 -4.014 H8B2 ZIT 122 ZIT H8B3 3H8B H 0 0 N N N 68.455 133.159 97.103 6.509 1.292 -2.893 H8B3 ZIT 123 ZIT HO4B HO4B H 0 0 N N N 70.742 128.513 95.127 2.405 1.509 -4.783 HO4B ZIT 124 # 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 ZIT C1 C2 SING N N 1 ZIT C1 O1 DOUB N N 2 ZIT C1 O14 SING N N 3 ZIT C2 C3 SING N N 4 ZIT C2 C17 SING N N 5 ZIT C2 H2 SING N N 6 ZIT C3 C4 SING N N 7 ZIT C3 O1B SING N N 8 ZIT C3 H3 SING N N 9 ZIT C4 C5 SING N N 10 ZIT C4 C18 SING N N 11 ZIT C4 H4 SING N N 12 ZIT C5 C6 SING N N 13 ZIT C5 O1A SING N N 14 ZIT C5 H5 SING N N 15 ZIT C6 C7 SING N N 16 ZIT C6 C19 SING N N 17 ZIT C6 O6 SING N N 18 ZIT C7 C8 SING N N 19 ZIT C7 H71 SING N N 20 ZIT C7 H72 SING N N 21 ZIT C8 C9 SING N N 22 ZIT C8 C20 SING N N 23 ZIT C8 H8 SING N N 24 ZIT C9 N10 SING N N 25 ZIT C9 H91 SING N N 26 ZIT C9 H92 SING N N 27 ZIT N10 C11 SING N N 28 ZIT N10 C21 SING N N 29 ZIT C11 C12 SING N N 30 ZIT C11 C22 SING N N 31 ZIT C11 H11 SING N N 32 ZIT C12 C13 SING N N 33 ZIT C12 O12 SING N N 34 ZIT C12 H12 SING N N 35 ZIT C13 C14 SING N N 36 ZIT C13 C23 SING N N 37 ZIT C13 O13 SING N N 38 ZIT C14 C15 SING N N 39 ZIT C14 O14 SING N N 40 ZIT C14 H14 SING N N 41 ZIT C15 C16 SING N N 42 ZIT C15 H151 SING N N 43 ZIT C15 H152 SING N N 44 ZIT C16 H161 SING N N 45 ZIT C16 H162 SING N N 46 ZIT C16 H163 SING N N 47 ZIT C17 H171 SING N N 48 ZIT C17 H172 SING N N 49 ZIT C17 H173 SING N N 50 ZIT C18 H181 SING N N 51 ZIT C18 H182 SING N N 52 ZIT C18 H183 SING N N 53 ZIT C19 H191 SING N N 54 ZIT C19 H192 SING N N 55 ZIT C19 H193 SING N N 56 ZIT C20 H201 SING N N 57 ZIT C20 H202 SING N N 58 ZIT C20 H203 SING N N 59 ZIT C21 H211 SING N N 60 ZIT C21 H212 SING N N 61 ZIT C21 H213 SING N N 62 ZIT C22 H221 SING N N 63 ZIT C22 H222 SING N N 64 ZIT C22 H223 SING N N 65 ZIT C23 H231 SING N N 66 ZIT C23 H232 SING N N 67 ZIT C23 H233 SING N N 68 ZIT O6 HO6 SING N N 69 ZIT O12 HO12 SING N N 70 ZIT O13 HO13 SING N N 71 ZIT C1A C2A SING N N 72 ZIT C1A O1A SING N N 73 ZIT C1A O5A SING N N 74 ZIT C1A H1A1 SING N N 75 ZIT C2A C3A SING N N 76 ZIT C2A O2A SING N N 77 ZIT C2A H2A1 SING N N 78 ZIT C3A C4A SING N N 79 ZIT C3A N3A SING N N 80 ZIT C3A H3A1 SING N N 81 ZIT C4A C5A SING N N 82 ZIT C4A H4A1 SING N N 83 ZIT C4A H4A2 SING N N 84 ZIT C5A C6A SING N N 85 ZIT C5A O5A SING N N 86 ZIT C5A H5A1 SING N N 87 ZIT C6A H6A1 SING N N 88 ZIT C6A H6A2 SING N N 89 ZIT C6A H6A3 SING N N 90 ZIT C7A N3A SING N N 91 ZIT C7A H7A1 SING N N 92 ZIT C7A H7A2 SING N N 93 ZIT C7A H7A3 SING N N 94 ZIT C8A N3A SING N N 95 ZIT C8A H8A1 SING N N 96 ZIT C8A H8A2 SING N N 97 ZIT C8A H8A3 SING N N 98 ZIT O2A HO2A SING N N 99 ZIT C1B C2B SING N N 100 ZIT C1B O1B SING N N 101 ZIT C1B O5B SING N N 102 ZIT C1B H1B1 SING N N 103 ZIT C2B C3B SING N N 104 ZIT C2B H2B1 SING N N 105 ZIT C2B H2B2 SING N N 106 ZIT C3B C4B SING N N 107 ZIT C3B C7B SING N N 108 ZIT C3B O3B SING N N 109 ZIT C4B C5B SING N N 110 ZIT C4B O4B SING N N 111 ZIT C4B H4B1 SING N N 112 ZIT C5B C6B SING N N 113 ZIT C5B O5B SING N N 114 ZIT C5B H5B1 SING N N 115 ZIT C6B H6B1 SING N N 116 ZIT C6B H6B2 SING N N 117 ZIT C6B H6B3 SING N N 118 ZIT C7B H7B1 SING N N 119 ZIT C7B H7B2 SING N N 120 ZIT C7B H7B3 SING N N 121 ZIT C8B O3B SING N N 122 ZIT C8B H8B1 SING N N 123 ZIT C8B H8B2 SING N N 124 ZIT C8B H8B3 SING N N 125 ZIT O4B HO4B SING N N 126 # 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 ZIT SMILES ACDLabs 10.04 "O=C3OC(CC)C(O)(C)C(O)C(N(C)CC(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C" ZIT SMILES_CANONICAL CACTVS 3.341 "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" ZIT SMILES CACTVS 3.341 "CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)CN(C)[CH](C)[CH](O)[C]1(C)O" ZIT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H]1[C@@]([C@@H]([C@H]([N@@](C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O" ZIT SMILES "OpenEye OEToolkits" 1.5.0 "CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O" ZIT InChI InChI 1.03 ;InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 ; ZIT InChIKey InChI 1.03 MQTOSJVFKKJCRP-BICOPXKESA-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 ZIT "SYSTEMATIC NAME" ACDLabs 10.04 ;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside ; ZIT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;(2R,3S,4R,5R,6R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZIT "Create component" 2002-06-20 EBI ZIT "Modify descriptor" 2011-06-04 RCSB #