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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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                1.02b MQTOSJVFKKJCRP-BICOPXKEBK 
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 
# 
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
;
# 
