data_CAI
# 
_chem_comp.id                                    CAI 
_chem_comp.name                                  "CARBOMYCIN A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C42 H67 N O16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-31 
_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                        841.978 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CAI 
_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        1K8A 
_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 
CAI C20  C20  C 0 1 N N N 65.914 130.175 90.042  -4.718 -1.293 1.394  C20  CAI 1   
CAI C21  C21  C 0 1 N N N 67.490 129.517 89.947  -5.059 -0.351 0.268  C21  CAI 2   
CAI O21  O21  O 0 1 N N N 68.299 130.661 89.369  -6.214 -0.110 0.011  O21  CAI 3   
CAI C1   C1   C 0 1 N N N 68.908 135.982 90.737  -5.233 2.516  0.619  C1   CAI 4   
CAI C2   C2   C 0 1 N N N 67.967 135.256 91.526  -4.425 2.007  1.785  C2   CAI 5   
CAI C3   C3   C 0 1 N N R 68.037 133.964 91.566  -3.089 1.459  1.278  C3   CAI 6   
CAI C4   C4   C 0 1 N N S 67.114 133.168 92.392  -2.690 0.238  2.110  C4   CAI 7   
CAI C5   C5   C 0 1 N N S 66.630 131.733 91.932  -2.261 -0.896 1.177  C5   CAI 8   
CAI C6   C6   C 0 1 N N R 66.044 131.630 90.664  -3.366 -1.953 1.116  C6   CAI 9   
CAI C7   C7   C 0 1 N N N 64.707 132.363 90.320  -3.386 -2.590 -0.274 C7   CAI 10  
CAI C8   C8   C 0 1 N N R 64.245 132.408 88.837  -4.346 -3.782 -0.277 C8   CAI 11  
CAI C9   C9   C 0 1 N N N 65.289 132.969 87.985  -5.484 -3.506 -1.226 C9   CAI 12  
CAI C10  C10  C 0 1 N N N 65.684 134.389 88.214  -6.417 -2.415 -0.946 C10  CAI 13  
CAI C11  C11  C 0 1 N N N 66.627 134.983 87.569  -7.418 -2.158 -1.791 C11  CAI 14  
CAI C12  C12  C 0 1 N N S 66.884 136.526 87.804  -8.375 -1.030 -1.499 C12  CAI 15  
CAI C13  C13  C 0 1 N N S 68.245 137.189 87.712  -7.951 0.384  -1.901 C13  CAI 16  
CAI C14  C14  C 0 1 N N N 68.557 138.428 88.471  -8.403 1.544  -1.012 C14  CAI 17  
CAI C15  C15  C 0 1 N N R 69.432 138.083 89.674  -7.222 2.484  -0.762 C15  CAI 18  
CAI C16  C16  C 0 1 N N N 69.870 139.387 90.418  -7.744 3.886  -0.444 C16  CAI 19  
CAI C22  C22  C 0 1 N N N 62.963 133.215 88.820  -4.898 -3.995 1.134  C22  CAI 20  
CAI O1   O1   O 0 1 N N N 69.863 135.561 90.124  -4.793 3.396  -0.082 O1   CAI 21  
CAI O9   O9   O 0 1 N N N 65.868 132.283 87.167  -5.626 -4.187 -2.219 O9   CAI 22  
CAI O12  O12  O 0 1 N N N 67.259 137.245 86.596  -8.955 -0.344 -2.610 O12  CAI 23  
CAI O15  O15  O 0 1 N N N 68.567 137.316 90.614  -6.441 1.993  0.360  O15  CAI 24  
CAI C1A  C1A  C 0 1 N N S 66.207 130.294 93.927  0.028  -0.778 1.081  C1A  CAI 25  
CAI C2A  C2A  C 0 1 N N R 65.098 129.813 94.880  1.347  -1.284 1.670  C2A  CAI 26  
CAI C3A  C3A  C 0 1 N N R 65.677 128.633 95.828  2.505  -0.489 1.056  C3A  CAI 27  
CAI C4A  C4A  C 0 1 N N S 66.300 127.616 94.975  2.400  -0.571 -0.471 C4A  CAI 28  
CAI C5A  C5A  C 0 1 N N R 67.437 128.298 94.073  1.001  -0.121 -0.899 C5A  CAI 29  
CAI C6A  C6A  C 0 1 N N N 68.046 127.403 93.137  0.898  -0.168 -2.425 C6A  CAI 30  
CAI C7A  C7A  C 0 1 N N N 63.964 128.735 97.498  3.970  -0.662 2.895  C7A  CAI 31  
CAI O1A  O1A  O 0 1 N N N 65.678 131.230 92.911  -1.060 -1.491 1.672  O1A  CAI 32  
CAI O2A  O2A  O 0 1 N N N 64.615 130.859 95.634  1.340  -1.100 3.087  O2A  CAI 33  
CAI N3A  N3A  N 0 1 N N N 64.694 127.885 96.594  3.786  -1.061 1.493  N3A  CAI 34  
CAI O5A  O5A  O 0 1 N N N 66.789 129.195 93.186  0.020  -0.985 -0.330 O5A  CAI 35  
CAI O4   O4   O 0 1 N N N 67.721 133.086 93.667  -1.604 0.583  2.972  O4   CAI 36  
CAI C1B  C1B  C 0 1 N N S 66.759 125.361 95.354  3.947  -0.442 -2.160 C1B  CAI 37  
CAI C2B  C2B  C 0 1 N N N 68.165 124.819 95.444  4.676  0.530  -3.090 C2B  CAI 38  
CAI C3B  C3B  C 0 1 N N R 68.636 124.563 96.879  5.769  1.255  -2.296 C3B  CAI 39  
CAI C4B  C4B  C 0 1 N N S 67.583 123.611 97.441  6.660  0.208  -1.619 C4B  CAI 40  
CAI C5B  C5B  C 0 1 N N S 66.123 124.138 97.419  5.780  -0.740 -0.800 C5B  CAI 41  
CAI C6B  C6B  C 0 1 N N N 65.104 123.102 97.855  6.663  -1.771 -0.094 C6B  CAI 42  
CAI C7B  C7B  C 0 1 N N N 69.981 123.878 96.884  6.612  2.109  -3.246 C7B  CAI 43  
CAI O1B  O1B  O 0 1 N N N 66.808 126.632 95.930  3.380  0.281  -1.066 O1B  CAI 44  
CAI O3B  O3B  O 0 1 N N N 68.642 125.777 97.739  5.168  2.091  -1.306 O3B  CAI 45  
CAI O4B  O4B  O 0 1 N N N 67.974 123.203 98.848  7.609  0.871  -0.742 O4B  CAI 46  
CAI O5B  O5B  O 0 1 N N N 65.806 124.430 95.997  4.865  -1.413 -1.662 O5B  CAI 47  
CAI C1C  C1C  C 0 1 N N N 67.891 121.913 99.147  8.814  0.322  -0.520 C1C  CAI 48  
CAI C2C  C2C  C 0 1 N N N 68.148 121.802 100.651 9.799  1.010  0.390  C2C  CAI 49  
CAI C3C  C3C  C 0 1 N N N 68.531 120.389 100.945 11.082 0.182  0.471  C3C  CAI 50  
CAI C4C  C4C  C 0 1 N N N 67.208 119.590 101.144 12.127 0.940  1.293  C4C  CAI 51  
CAI C5C  C5C  C 0 1 N N N 69.377 120.263 102.224 10.782 -1.160 1.141  C5C  CAI 52  
CAI O1C  O1C  O 0 1 N N N 67.705 120.942 98.435  9.108  -0.723 -1.049 O1C  CAI 53  
CAI C17  C17  C 0 1 N N N 70.238 132.722 91.083  -1.846 3.337  0.390  C17  CAI 54  
CAI C18  C18  C 0 1 N N N 71.489 132.299 91.627  -0.786 4.400  0.519  C18  CAI 55  
CAI C19  C19  C 0 1 N N N 66.934 133.878 94.494  -2.178 1.054  4.192  C19  CAI 56  
CAI O3   O3   O 0 1 N N N 69.432 133.435 91.989  -2.068 2.484  1.403  O3   CAI 57  
CAI O17  O17  O 0 1 N N N 69.795 132.582 89.965  -2.496 3.251  -0.625 O17  CAI 58  
CAI C8A  C8A  C 0 1 N N N 63.681 127.049 95.815  3.620  -2.520 1.487  C8A  CAI 59  
CAI H201 1H20 H 0 0 N N N 65.267 129.542 90.668  -5.488 -2.061 1.471  H201 CAI 60  
CAI H202 2H20 H 0 0 N N N 65.465 130.230 89.039  -4.666 -0.736 2.330  H202 CAI 61  
CAI H21  H21  H 0 1 N N N 67.826 128.530 90.229  -4.270 0.108  -0.310 H21  CAI 62  
CAI H21A 1H2  H 0 0 N N N 67.001 135.456 91.040  -4.976 1.212  2.289  H21A CAI 63  
CAI H22  2H2  H 0 1 N N N 68.097 135.605 92.561  -4.242 2.822  2.484  H22  CAI 64  
CAI H3   H3   H 0 1 N N N 67.751 133.812 90.515  -3.188 1.170  0.232  H3   CAI 65  
CAI H4   H4   H 0 1 N N N 66.158 133.708 92.329  -3.541 -0.086 2.709  H4   CAI 66  
CAI H5   H5   H 0 1 N N N 67.556 131.144 91.862  -2.084 -0.497 0.178  H5   CAI 67  
CAI H6   H6   H 0 1 N N N 66.855 132.215 90.205  -3.176 -2.721 1.866  H6   CAI 68  
CAI H71  1H7  H 0 1 N N N 64.896 133.415 90.581  -2.383 -2.931 -0.532 H71  CAI 69  
CAI H72  2H7  H 0 1 N N N 63.913 131.846 90.880  -3.719 -1.854 -1.007 H72  CAI 70  
CAI H8   H8   H 0 1 N N N 64.057 131.403 88.430  -3.813 -4.677 -0.598 H8   CAI 71  
CAI H10  H10  H 0 1 N N N 65.148 134.952 88.964  -6.297 -1.817 -0.055 H10  CAI 72  
CAI H11  H11  H 0 1 N N N 67.239 134.431 86.871  -7.543 -2.755 -2.681 H11  CAI 73  
CAI H12  H12  H 0 1 N N N 66.125 136.560 88.599  -8.979 -1.143 -0.599 H12  CAI 74  
CAI H13  H13  H 0 1 N N N 69.284 136.855 87.849  -6.979 0.505  -2.379 H13  CAI 75  
CAI H141 1H14 H 0 0 N N N 67.621 138.889 88.819  -8.765 1.154  -0.061 H141 CAI 76  
CAI H142 2H14 H 0 0 N N N 69.093 139.132 87.818  -9.204 2.092  -1.509 H142 CAI 77  
CAI H15  H15  H 0 1 N N N 70.323 137.527 89.349  -6.593 2.523  -1.651 H15  CAI 78  
CAI H161 1H16 H 0 0 N N N 69.110 140.168 90.267  -6.903 4.556  -0.266 H161 CAI 79  
CAI H162 2H16 H 0 0 N N N 70.835 139.731 90.017  -8.330 4.255  -1.286 H162 CAI 80  
CAI H163 3H16 H 0 0 N N N 69.973 139.179 91.493  -8.372 3.847  0.446  H163 CAI 81  
CAI H221 1H22 H 0 0 N N N 62.181 132.650 88.291  -5.135 -5.050 1.276  H221 CAI 82  
CAI H222 2H22 H 0 0 N N N 63.138 134.170 88.304  -4.151 -3.690 1.867  H222 CAI 83  
CAI H223 3H22 H 0 0 N N N 62.639 133.411 89.853  -5.801 -3.399 1.265  H223 CAI 84  
CAI HC1A HC1A H 0 0 N N N 66.956 130.780 94.569  -0.078 0.286  1.292  HC1A CAI 85  
CAI HC2A HC2A H 0 0 N N N 64.260 129.416 94.288  1.469  -2.342 1.440  HC2A CAI 86  
CAI HC3A HC3A H 0 0 N N N 66.343 129.158 96.528  2.443  0.553  1.371  HC3A CAI 87  
CAI HC4A HC4A H 0 0 N N N 65.622 127.137 94.253  2.566  -1.599 -0.793 HC4A CAI 88  
CAI HC5A HC5A H 0 0 N N N 68.169 128.712 94.782  0.828  0.899  -0.556 HC5A CAI 89  
CAI H6A1 1H6A H 0 0 N N N 67.389 126.535 92.979  -0.125 0.055  -2.727 H6A1 CAI 90  
CAI H6A2 2H6A H 0 0 N N N 69.015 127.063 93.532  1.574  0.569  -2.858 H6A2 CAI 91  
CAI H6A3 3H6A H 0 0 N N N 68.202 127.923 92.180  1.172  -1.163 -2.777 H6A3 CAI 92  
CAI H7A1 1H7A H 0 0 N N N 63.004 129.017 97.041  4.989  -0.891 3.207  H7A1 CAI 93  
CAI H7A2 2H7A H 0 0 N N N 64.552 129.641 97.705  3.792  0.409  2.995  H7A2 CAI 94  
CAI H7A3 3H7A H 0 0 N N N 63.778 128.196 98.439  3.266  -1.208 3.523  H7A3 CAI 95  
CAI HO2A HO2A H 0 0 N N N 64.504 130.576 96.534  0.598  -1.616 3.432  HO2A CAI 96  
CAI HC1B HC1B H 0 0 N N N 66.392 125.450 94.321  3.153  -0.945 -2.713 HC1B CAI 97  
CAI H2B1 1H2B H 0 0 N N N 68.833 125.580 95.015  5.129  -0.022 -3.913 H2B1 CAI 98  
CAI H2B2 2H2B H 0 0 N N N 68.198 123.864 94.898  3.968  1.259  -3.484 H2B2 CAI 99  
CAI HC4B HC4B H 0 0 N N N 67.574 122.746 96.761  7.199  -0.359 -2.378 HC4B CAI 100 
CAI HC5B HC5B H 0 0 N N N 66.065 124.998 98.102  5.225  -0.168 -0.057 HC5B CAI 101 
CAI H6B1 1H6B H 0 0 N N N 64.192 123.609 98.204  7.361  -1.258 0.569  H6B1 CAI 102 
CAI H6B2 2H6B H 0 0 N N N 65.523 122.497 98.672  6.038  -2.446 0.490  H6B2 CAI 103 
CAI H6B3 3H6B H 0 0 N N N 64.857 122.449 97.005  7.221  -2.341 -0.836 H6B3 CAI 104 
CAI H7B1 1H7B H 0 0 N N N 69.898 122.911 97.402  5.974  2.844  -3.737 H7B1 CAI 105 
CAI H7B2 2H7B H 0 0 N N N 70.713 124.512 97.405  7.388  2.624  -2.679 H7B2 CAI 106 
CAI H7B3 3H7B H 0 0 N N N 70.312 123.711 95.848  7.075  1.469  -3.997 H7B3 CAI 107 
CAI HO3B HO3B H 0 0 N N N 68.643 125.518 98.653  4.609  2.725  -1.776 HO3B CAI 108 
CAI H2C1 1H2C H 0 0 N N N 67.246 122.081 101.216 10.029 2.000  -0.006 H2C1 CAI 109 
CAI H2C2 2H2C H 0 0 N N N 68.961 122.482 100.946 9.366  1.109  1.385  H2C2 CAI 110 
CAI HC3C HC3C H 0 0 N N N 69.138 120.005 100.112 11.467 0.008  -0.534 HC3C CAI 111 
CAI H4C1 1H4C H 0 0 N N N 67.275 118.631 100.610 11.743 1.114  2.298  H4C1 CAI 112 
CAI H4C2 2H4C H 0 0 N N N 66.364 120.173 100.746 13.042 0.350  1.350  H4C2 CAI 113 
CAI H4C3 3H4C H 0 0 N N N 67.050 119.402 102.216 12.341 1.896  0.815  H4C3 CAI 114 
CAI H5C1 1H5C H 0 0 N N N 69.105 119.338 102.753 10.397 -0.986 2.146  H5C1 CAI 115 
CAI H5C2 2H5C H 0 0 N N N 69.187 121.128 102.876 10.038 -1.700 0.556  H5C2 CAI 116 
CAI H5C3 3H5C H 0 0 N N N 70.444 120.233 101.957 11.697 -1.750 1.199  H5C3 CAI 117 
CAI H181 1H18 H 0 0 N N N 71.359 131.332 92.136  -0.310 4.322  1.496  H181 CAI 118 
CAI H182 2H18 H 0 0 N N N 71.847 133.048 92.348  -0.038 4.264  -0.262 H182 CAI 119 
CAI H183 3H18 H 0 0 N N N 72.224 132.190 90.816  -1.244 5.384  0.416  H183 CAI 120 
CAI H191 1H19 H 0 0 N N N 65.986 134.109 93.986  -1.383 1.331  4.885  H191 CAI 121 
CAI H192 2H19 H 0 0 N N N 67.467 134.813 94.721  -2.802 1.925  3.988  H192 CAI 122 
CAI H193 3H19 H 0 0 N N N 66.726 133.338 95.430  -2.788 0.267  4.635  H193 CAI 123 
CAI H8A1 1H8A H 0 0 N N N 64.144 126.097 95.517  3.233  -2.838 0.520  H8A1 CAI 124 
CAI H8A2 2H8A H 0 0 N N N 63.364 127.600 94.917  4.585  -2.996 1.667  H8A2 CAI 125 
CAI H8A3 3H8A H 0 0 N N N 62.805 126.848 96.450  2.921  -2.810 2.272  H8A3 CAI 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 
CAI C20 C21  SING N N 1   
CAI C20 C6   SING N N 2   
CAI C20 H201 SING N N 3   
CAI C20 H202 SING N N 4   
CAI C21 O21  DOUB N N 5   
CAI C21 H21  SING N N 6   
CAI C1  C2   SING N N 7   
CAI C1  O1   DOUB N N 8   
CAI C1  O15  SING N N 9   
CAI C2  C3   SING N N 10  
CAI C2  H21A SING N N 11  
CAI C2  H22  SING N N 12  
CAI C3  C4   SING N N 13  
CAI C3  O3   SING N N 14  
CAI C3  H3   SING N N 15  
CAI C4  C5   SING N N 16  
CAI C4  O4   SING N N 17  
CAI C4  H4   SING N N 18  
CAI C5  C6   SING N N 19  
CAI C5  O1A  SING N N 20  
CAI C5  H5   SING N N 21  
CAI C6  C7   SING N N 22  
CAI C6  H6   SING N N 23  
CAI C7  C8   SING N N 24  
CAI C7  H71  SING N N 25  
CAI C7  H72  SING N N 26  
CAI C8  C9   SING N N 27  
CAI C8  C22  SING N N 28  
CAI C8  H8   SING N N 29  
CAI C9  C10  SING N N 30  
CAI C9  O9   DOUB N N 31  
CAI C10 C11  DOUB N E 32  
CAI C10 H10  SING N N 33  
CAI C11 C12  SING N N 34  
CAI C11 H11  SING N N 35  
CAI C12 C13  SING N N 36  
CAI C12 O12  SING N N 37  
CAI C12 H12  SING N N 38  
CAI C13 C14  SING N N 39  
CAI C13 O12  SING N N 40  
CAI C13 H13  SING N N 41  
CAI C14 C15  SING N N 42  
CAI C14 H141 SING N N 43  
CAI C14 H142 SING N N 44  
CAI C15 C16  SING N N 45  
CAI C15 O15  SING N N 46  
CAI C15 H15  SING N N 47  
CAI C16 H161 SING N N 48  
CAI C16 H162 SING N N 49  
CAI C16 H163 SING N N 50  
CAI C22 H221 SING N N 51  
CAI C22 H222 SING N N 52  
CAI C22 H223 SING N N 53  
CAI C1A C2A  SING N N 54  
CAI C1A O1A  SING N N 55  
CAI C1A O5A  SING N N 56  
CAI C1A HC1A SING N N 57  
CAI C2A C3A  SING N N 58  
CAI C2A O2A  SING N N 59  
CAI C2A HC2A SING N N 60  
CAI C3A C4A  SING N N 61  
CAI C3A N3A  SING N N 62  
CAI C3A HC3A SING N N 63  
CAI C4A C5A  SING N N 64  
CAI C4A O1B  SING N N 65  
CAI C4A HC4A SING N N 66  
CAI C5A C6A  SING N N 67  
CAI C5A O5A  SING N N 68  
CAI C5A HC5A SING N N 69  
CAI C6A H6A1 SING N N 70  
CAI C6A H6A2 SING N N 71  
CAI C6A H6A3 SING N N 72  
CAI C7A N3A  SING N N 73  
CAI C7A H7A1 SING N N 74  
CAI C7A H7A2 SING N N 75  
CAI C7A H7A3 SING N N 76  
CAI O2A HO2A SING N N 77  
CAI N3A C8A  SING N N 78  
CAI O4  C19  SING N N 79  
CAI C1B C2B  SING N N 80  
CAI C1B O1B  SING N N 81  
CAI C1B O5B  SING N N 82  
CAI C1B HC1B SING N N 83  
CAI C2B C3B  SING N N 84  
CAI C2B H2B1 SING N N 85  
CAI C2B H2B2 SING N N 86  
CAI C3B C4B  SING N N 87  
CAI C3B C7B  SING N N 88  
CAI C3B O3B  SING N N 89  
CAI C4B C5B  SING N N 90  
CAI C4B O4B  SING N N 91  
CAI C4B HC4B SING N N 92  
CAI C5B C6B  SING N N 93  
CAI C5B O5B  SING N N 94  
CAI C5B HC5B SING N N 95  
CAI C6B H6B1 SING N N 96  
CAI C6B H6B2 SING N N 97  
CAI C6B H6B3 SING N N 98  
CAI C7B H7B1 SING N N 99  
CAI C7B H7B2 SING N N 100 
CAI C7B H7B3 SING N N 101 
CAI O3B HO3B SING N N 102 
CAI O4B C1C  SING N N 103 
CAI C1C C2C  SING N N 104 
CAI C1C O1C  DOUB N N 105 
CAI C2C C3C  SING N N 106 
CAI C2C H2C1 SING N N 107 
CAI C2C H2C2 SING N N 108 
CAI C3C C4C  SING N N 109 
CAI C3C C5C  SING N N 110 
CAI C3C HC3C SING N N 111 
CAI C4C H4C1 SING N N 112 
CAI C4C H4C2 SING N N 113 
CAI C4C H4C3 SING N N 114 
CAI C5C H5C1 SING N N 115 
CAI C5C H5C2 SING N N 116 
CAI C5C H5C3 SING N N 117 
CAI C17 C18  SING N N 118 
CAI C17 O3   SING N N 119 
CAI C17 O17  DOUB N N 120 
CAI C18 H181 SING N N 121 
CAI C18 H182 SING N N 122 
CAI C18 H183 SING N N 123 
CAI C19 H191 SING N N 124 
CAI C19 H192 SING N N 125 
CAI C19 H193 SING N N 126 
CAI C8A H8A1 SING N N 127 
CAI C8A H8A2 SING N N 128 
CAI C8A H8A3 SING N N 129 
# 
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 
CAI SMILES           ACDLabs              10.04 O=C(OC1C(O)(C)CC(OC1C)OC4C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C)CC3OC3C=CC(=O)C(C)CC2CC=O)C(O)C4N(C)C)C)CC(C)C 
CAI InChI            InChI                1.02b 
;InChI=1/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24-,25+,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
;
CAI InChIKey         InChI                1.02b FQVHOULQCKDUCY-OGHXVOSABQ 
CAI SMILES_CANONICAL CACTVS               3.341 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2O[C@H]2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C)OC(C)=O 
CAI SMILES           CACTVS               3.341 CO[CH]1[CH](CC(=O)O[CH](C)C[CH]2O[CH]2C=CC(=O)[CH](C)C[CH](CC=O)[CH]1O[CH]3O[CH](C)[CH](O[CH]4C[C](C)(O)[CH](OC(=O)CC(C)C)[CH](C)O4)[CH]([CH]3O)N(C)C)OC(C)=O 
CAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](C[C@H]2[C@@H](O2)\C=C\C1=O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O 
CAI SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(C(C(C(CC(=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=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 
CAI "SYSTEMATIC NAME" ACDLabs              10.04 
;(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(1S,3R,7R,8S,9S,10R,12R,14E,16S)-7-(acetyloxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name)
;
CAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2E,5R,7R,8S,9S,10R,14R,16S)-10-acetyloxy-9-methoxy-5,14-dimethyl-4,12-dioxo-7-(2-oxoethyl)-13,17-dioxabicyclo[14.1.0]heptadec-2-en-8-yl]oxy]-4-dimethylamino-5-hydroxy-2-methyl-oxan-3-yl]oxy-4-hydroxy-2,4-dimethyl-oxan-3-yl] 3-methylbutanoate
;
# 
