data_CTY
# 
_chem_comp.id                                    CTY 
_chem_comp.name                                  CLARITHROMYCIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C38 H69 N O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-18 
_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                        747.953 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CTY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1J5A 
_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 
CTY C10  C10  C 0 1 N N R 44.637 127.691 121.888 1.652  4.666  5.666  C10  CTY 1   
CTY C11  C11  C 0 1 N N R 45.701 127.025 122.803 2.897  4.775  4.746  C11  CTY 2   
CTY C12  C12  C 0 1 N N S 45.478 126.967 124.322 4.302  4.553  5.391  C12  CTY 3   
CTY C13  C13  C 0 1 N N R 46.235 125.701 124.900 4.661  3.080  5.755  C13  CTY 4   
CTY O2   O2   O 0 1 N N N 45.528 124.579 124.441 4.251  2.233  4.651  O2   CTY 5   
CTY C2   C2   C 0 1 N N R 45.481 122.495 123.423 4.392  0.365  3.196  C2   CTY 6   
CTY C3   C3   C 0 1 N N S 45.875 122.721 121.904 2.871  0.113  3.321  C3   CTY 7   
CTY C4   C4   C 0 1 N N S 44.844 122.339 120.898 2.417  -0.568 4.642  C4   CTY 8   
CTY C5   C5   C 0 1 N N R 45.133 122.965 119.502 0.869  -0.752 4.763  C5   CTY 9   
CTY C6   C6   C 0 1 N N R 44.336 124.169 118.928 -0.034 0.513  4.587  C6   CTY 10  
CTY C7   C7   C 0 1 N N N 44.709 125.374 119.906 0.459  1.705  5.447  C7   CTY 11  
CTY C8   C8   C 0 1 N N R 44.482 126.875 119.401 -0.376 2.998  5.323  C8   CTY 12  
CTY C9   C9   C 0 1 N N N 45.046 127.837 120.455 0.463  4.177  4.824  C9   CTY 13  
CTY O11  O11  O 0 1 N N N 45.741 128.779 120.153 0.166  4.735  3.764  O11  CTY 14  
CTY C1   C1   C 0 1 N N N 46.218 123.415 124.443 4.967  1.103  4.393  C1   CTY 15  
CTY O1   O1   O 0 1 N N N 47.227 123.203 125.119 5.954  0.718  5.008  O1   CTY 16  
CTY O3   O3   O 0 1 N N N 47.218 122.237 121.682 2.427  -0.662 2.206  O3   CTY 17  
CTY O7   O7   O 0 1 N N N 44.889 121.923 118.542 0.590  -1.297 6.061  O7   CTY 18  
CTY C34  C34  C 0 1 N N N 44.209 129.142 122.223 1.229  5.979  6.334  C34  CTY 19  
CTY C33  C33  C 0 1 N N N 43.080 127.389 118.792 -1.077 3.350  6.632  C33  CTY 20  
CTY C35  C35  C 0 1 N N N 43.943 126.674 124.539 4.602  5.508  6.551  C35  CTY 21  
CTY O12  O12  O 0 1 N N N 47.007 127.594 122.701 2.869  6.075  4.133  O12  CTY 22  
CTY O13  O13  O 0 1 N N N 45.893 128.156 124.960 5.261  4.875  4.350  O13  CTY 23  
CTY C36  C36  C 0 1 N N N 46.350 125.719 126.437 4.076  2.512  7.044  C36  CTY 24  
CTY C30  C30  C 0 1 N N N 45.641 120.986 123.719 4.735  1.144  1.923  C30  CTY 25  
CTY C32  C32  C 0 1 N N N 42.782 124.043 118.930 -1.494 0.155  4.928  C32  CTY 26  
CTY O10  O10  O 0 1 N N N 44.954 124.544 117.646 -0.020 0.918  3.216  O10  CTY 27  
CTY C22  C22  C 0 1 N N S 46.031 121.092 118.241 0.016  -2.599 5.958  C22  CTY 28  
CTY C23  C23  C 0 1 N N R 45.648 119.826 117.507 0.423  -3.395 7.203  C23  CTY 29  
CTY C24  C24  C 0 1 N N S 46.879 119.105 116.886 -0.281 -4.758 7.237  C24  CTY 30  
CTY C25  C25  C 0 1 N N N 47.555 120.133 115.989 -1.786 -4.589 7.012  C25  CTY 31  
CTY C26  C26  C 0 1 N N R 47.951 121.313 116.869 -2.043 -3.766 5.749  C26  CTY 32  
CTY O9   O9   O 0 1 N N N 46.773 121.962 117.456 -1.403 -2.493 5.866  O9   CTY 33  
CTY N1   N1   N 0 1 N N N 46.547 117.818 116.268 -0.050 -5.431 8.516  N1   CTY 34  
CTY C27  C27  C 0 1 N N N 48.666 122.328 115.903 -3.532 -3.521 5.549  C27  CTY 35  
CTY O8   O8   O 0 1 N N N 45.032 119.005 118.496 1.837  -3.578 7.164  O8   CTY 36  
CTY C28  C28  C 0 1 N N N 47.717 116.937 116.206 -0.609 -4.644 9.614  C28  CTY 37  
CTY C14  C14  C 0 1 N N R 48.357 122.913 122.195 2.136  0.167  1.085  C14  CTY 38  
CTY C15  C15  C 0 1 N N N 49.617 122.706 121.270 3.054  -0.191 -0.089 C15  CTY 39  
CTY C16  C16  C 0 1 N N R 50.531 123.982 121.386 2.685  -1.539 -0.733 C16  CTY 40  
CTY C17  C17  C 0 1 N N S 49.693 124.931 120.524 1.170  -1.573 -1.018 C17  CTY 41  
CTY C18  C18  C 0 1 N N S 48.196 124.818 120.815 0.353  -1.178 0.220  C18  CTY 42  
CTY O4   O4   O 0 1 N N N 48.045 124.281 122.133 0.763  0.105  0.701  O4   CTY 43  
CTY O5   O5   O 0 1 N N N 51.757 123.596 120.778 3.039  -2.602 0.157  O5   CTY 44  
CTY O6   O6   O 0 1 N N N 49.790 124.690 119.153 0.764  -2.868 -1.451 O6   CTY 45  
CTY C20  C20  C 0 1 N N N 52.697 124.642 121.026 4.429  -2.596 0.434  C20  CTY 46  
CTY C29  C29  C 0 1 N N N 45.688 117.763 115.058 1.380  -5.655 8.722  C29  CTY 47  
CTY C21  C21  C 0 1 N N N 47.497 126.171 120.578 -1.138 -1.085 -0.097 C21  CTY 48  
CTY C37  C37  C 0 1 N N N 47.120 124.610 126.990 4.543  1.095  7.269  C37  CTY 49  
CTY C31  C31  C 0 1 N N N 44.320 120.860 120.860 3.114  -1.930 4.845  C31  CTY 50  
CTY C19  C19  C 0 1 N N N 51.050 124.300 122.720 3.509  -1.759 -2.004 C19  CTY 51  
CTY C38  C38  C 0 1 N N N ?      ?       ?       -0.462 -0.129 2.368  C38  CTY 52  
CTY H10  H10  H 0 1 N N N 43.814 126.960 122.071 1.835  3.919  6.442  H10  CTY 53  
CTY H11  H11  H 0 1 N N N 45.591 126.000 122.377 2.798  4.076  3.907  H11  CTY 54  
CTY H13  H13  H 0 1 N N N 47.291 125.687 124.544 5.754  3.020  5.841  H13  CTY 55  
CTY H2   H2   H 0 1 N N N 44.420 122.807 123.567 4.903  -0.603 3.125  H2   CTY 56  
CTY H3   H3   H 0 1 N N N 45.891 123.819 121.710 2.381  1.086  3.233  H3   CTY 57  
CTY H4   H4   H 0 1 N N N 43.926 122.818 121.312 2.741  0.046  5.491  H4   CTY 58  
CTY H5   H5   H 0 1 N N N 46.154 123.379 119.667 0.556  -1.505 4.028  H5   CTY 59  
CTY H71  1H7  H 0 1 N N N 44.170 125.233 120.872 1.486  1.936  5.152  H71  CTY 60  
CTY H72  2H7  H 0 1 N N N 45.769 125.259 120.230 0.502  1.393  6.499  H72  CTY 61  
CTY H8   H8   H 0 1 N N N 45.038 126.863 118.434 -1.166 2.856  4.575  H8   CTY 62  
CTY H341 1H34 H 0 0 N N N 43.445 129.620 121.566 2.085  6.454  6.823  H341 CTY 63  
CTY H342 2H34 H 0 0 N N N 43.864 129.188 123.282 0.826  6.675  5.593  H342 CTY 64  
CTY H343 3H34 H 0 0 N N N 45.114 129.791 122.268 0.459  5.795  7.089  H343 CTY 65  
CTY H331 1H33 H 0 0 N N N 42.921 128.435 118.440 -2.161 3.391  6.488  H331 CTY 66  
CTY H332 2H33 H 0 0 N N N 42.810 126.708 117.950 -0.859 2.601  7.399  H332 CTY 67  
CTY H333 3H33 H 0 0 N N N 42.286 127.164 119.542 -0.742 4.325  6.997  H333 CTY 68  
CTY H351 1H35 H 0 0 N N N 43.781 126.631 125.641 3.682  5.979  6.909  H351 CTY 69  
CTY H352 2H35 H 0 0 N N N 43.277 127.404 124.022 5.060  4.968  7.386  H352 CTY 70  
CTY H353 3H35 H 0 0 N N N 43.588 125.761 124.005 5.291  6.296  6.232  H353 CTY 71  
CTY HO12 HO12 H 0 0 N N N 47.657 127.186 123.260 3.431  6.638  4.682  HO12 CTY 72  
CTY HO13 HO13 H 0 0 N N N 45.755 128.120 125.899 6.123  4.694  4.740  HO13 CTY 73  
CTY H361 1H36 H 0 0 N N N 46.762 126.694 126.786 2.993  2.552  6.963  H361 CTY 74  
CTY H362 2H36 H 0 0 N N N 45.338 125.763 126.904 4.388  3.155  7.862  H362 CTY 75  
CTY H301 1H30 H 0 0 N N N 45.363 120.827 124.787 5.046  2.164  2.169  H301 CTY 76  
CTY H302 2H30 H 0 0 N N N 45.062 120.340 123.017 5.552  0.657  1.382  H302 CTY 77  
CTY H303 3H30 H 0 0 N N N 46.655 120.597 123.469 3.867  1.199  1.260  H303 CTY 78  
CTY H321 1H32 H 0 0 N N N 42.210 124.907 118.518 -2.146 0.338  4.068  H321 CTY 79  
CTY H322 2H32 H 0 0 N N N 42.481 123.108 118.400 -1.577 -0.901 5.204  H322 CTY 80  
CTY H323 3H32 H 0 0 N N N 42.426 123.816 119.962 -1.853 0.759  5.767  H323 CTY 81  
CTY H22  H22  H 0 1 N N N 46.571 120.703 119.135 0.416  -3.051 5.042  H22  CTY 82  
CTY H23  H23  H 0 1 N N N 44.973 120.049 116.647 0.189  -2.815 8.105  H23  CTY 83  
CTY H24  H24  H 0 1 N N N 47.607 118.774 117.662 0.136  -5.400 6.451  H24  CTY 84  
CTY H251 1H25 H 0 0 N N N 48.411 119.712 115.412 -2.274 -5.568 6.933  H251 CTY 85  
CTY H252 2H25 H 0 0 N N N 46.926 120.430 115.117 -2.226 -4.071 7.876  H252 CTY 86  
CTY H26  H26  H 0 1 N N N 48.599 120.979 117.712 -1.656 -4.283 4.863  H26  CTY 87  
CTY H271 1H27 H 0 0 N N N 48.955 123.191 116.546 -4.119 -4.315 6.020  H271 CTY 88  
CTY H272 2H27 H 0 0 N N N 49.516 121.885 115.334 -3.828 -2.565 5.993  H272 CTY 89  
CTY H273 3H27 H 0 0 N N N 48.052 122.613 115.016 -3.778 -3.497 4.483  H273 CTY 90  
CTY HO8  HO8  H 0 1 N N N 44.791 118.209 118.035 2.229  -2.692 7.141  HO8  CTY 91  
CTY H281 1H28 H 0 0 N N N 47.464 115.958 115.735 0.183  -4.354 10.310 H281 CTY 92  
CTY H282 2H28 H 0 0 N N N 48.572 117.430 115.688 -1.356 -5.230 10.156 H282 CTY 93  
CTY H283 3H28 H 0 0 N N N 48.179 116.800 117.211 -1.086 -3.740 9.227  H283 CTY 94  
CTY H14  H14  H 0 1 N N N 48.588 122.534 123.217 2.338  1.197  1.394  H14  CTY 95  
CTY H151 1H15 H 0 0 N N N 50.166 121.762 121.497 2.966  0.596  -0.848 H151 CTY 96  
CTY H152 2H15 H 0 0 N N N 49.341 122.470 120.215 4.093  -0.221 0.262  H152 CTY 97  
CTY H17  H17  H 0 1 N N N 50.110 125.930 120.788 0.950  -0.868 -1.829 H17  CTY 98  
CTY H18  H18  H 0 1 N N N 47.685 124.117 120.113 0.468  -1.923 1.017  H18  CTY 99  
CTY HO6  HO6  H 0 1 N N N 49.270 125.278 118.618 0.226  -3.243 -0.737 HO6  CTY 100 
CTY H201 1H20 H 0 0 N N N 53.658 124.339 120.549 4.687  -3.476 1.027  H201 CTY 101 
CTY H202 2H20 H 0 0 N N N 52.337 125.642 120.688 4.688  -1.686 0.981  H202 CTY 102 
CTY H203 3H20 H 0 0 N N N 52.803 124.886 122.108 4.979  -2.620 -0.510 H203 CTY 103 
CTY H291 1H29 H 0 0 N N N 45.435 116.784 114.587 1.534  -6.487 9.415  H291 CTY 104 
CTY H292 2H29 H 0 0 N N N 44.736 118.300 115.280 1.847  -4.759 9.140  H292 CTY 105 
CTY H293 3H29 H 0 0 N N N 46.140 118.419 114.278 1.867  -5.893 7.773  H293 CTY 106 
CTY H211 1H21 H 0 0 N N N 46.405 126.088 120.790 -1.501 -0.065 0.060  H211 CTY 107 
CTY H212 2H21 H 0 0 N N N 47.972 126.991 121.164 -1.327 -1.362 -1.138 H212 CTY 108 
CTY H213 3H21 H 0 0 N N N 47.691 126.564 119.553 -1.710 -1.758 0.548  H213 CTY 109 
CTY H371 1H37 H 0 0 N N N 47.203 124.623 128.101 4.236  0.437  6.451  H371 CTY 110 
CTY H372 2H37 H 0 0 N N N 46.707 123.635 126.640 5.633  1.041  7.352  H372 CTY 111 
CTY H373 3H37 H 0 0 N N N 48.131 124.565 126.523 4.109  0.713  8.198  H373 CTY 112 
CTY H311 1H31 H 0 0 N N N 43.548 120.574 120.107 3.857  -2.102 4.061  H311 CTY 113 
CTY H312 2H31 H 0 0 N N N 45.192 120.174 120.755 3.621  -1.962 5.814  H312 CTY 114 
CTY H313 3H31 H 0 0 N N N 43.947 120.586 121.874 2.383  -2.744 4.811  H313 CTY 115 
CTY H191 1H19 H 0 0 N N N 51.697 125.204 122.802 3.271  -0.999 -2.754 H191 CTY 116 
CTY H192 2H19 H 0 0 N N N 50.203 124.379 123.441 4.579  -1.702 -1.783 H192 CTY 117 
CTY H193 3H19 H 0 0 N N N 51.588 123.415 123.132 3.298  -2.743 -2.434 H193 CTY 118 
CTY H381 1H38 H 0 0 N N N 0.468  0.284   -0.971  -1.427 -0.500 2.719  H381 CTY 119 
CTY H382 2H38 H 0 0 N N N 0.267  -1.030  0.330   0.274  -0.937 2.371  H382 CTY 120 
CTY H383 3H38 H 0 0 N N N -1.101 -0.155  -0.073  -0.570 0.258  1.352  H383 CTY 121 
# 
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 
CTY C10 C11  SING N N 1   
CTY C10 C9   SING N N 2   
CTY C10 C34  SING N N 3   
CTY C10 H10  SING N N 4   
CTY C11 C12  SING N N 5   
CTY C11 O12  SING N N 6   
CTY C11 H11  SING N N 7   
CTY C12 C13  SING N N 8   
CTY C12 C35  SING N N 9   
CTY C12 O13  SING N N 10  
CTY C13 O2   SING N N 11  
CTY C13 C36  SING N N 12  
CTY C13 H13  SING N N 13  
CTY O2  C1   SING N N 14  
CTY C2  C3   SING N N 15  
CTY C2  C1   SING N N 16  
CTY C2  C30  SING N N 17  
CTY C2  H2   SING N N 18  
CTY C3  C4   SING N N 19  
CTY C3  O3   SING N N 20  
CTY C3  H3   SING N N 21  
CTY C4  C5   SING N N 22  
CTY C4  C31  SING N N 23  
CTY C4  H4   SING N N 24  
CTY C5  C6   SING N N 25  
CTY C5  O7   SING N N 26  
CTY C5  H5   SING N N 27  
CTY C6  C7   SING N N 28  
CTY C6  C32  SING N N 29  
CTY C6  O10  SING N N 30  
CTY C7  C8   SING N N 31  
CTY C7  H71  SING N N 32  
CTY C7  H72  SING N N 33  
CTY C8  C9   SING N N 34  
CTY C8  C33  SING N N 35  
CTY C8  H8   SING N N 36  
CTY C9  O11  DOUB N N 37  
CTY C1  O1   DOUB N N 38  
CTY O3  C14  SING N N 39  
CTY O7  C22  SING N N 40  
CTY C34 H341 SING N N 41  
CTY C34 H342 SING N N 42  
CTY C34 H343 SING N N 43  
CTY C33 H331 SING N N 44  
CTY C33 H332 SING N N 45  
CTY C33 H333 SING N N 46  
CTY C35 H351 SING N N 47  
CTY C35 H352 SING N N 48  
CTY C35 H353 SING N N 49  
CTY O12 HO12 SING N N 50  
CTY O13 HO13 SING N N 51  
CTY C36 C37  SING N N 52  
CTY C36 H361 SING N N 53  
CTY C36 H362 SING N N 54  
CTY C30 H301 SING N N 55  
CTY C30 H302 SING N N 56  
CTY C30 H303 SING N N 57  
CTY C32 H321 SING N N 58  
CTY C32 H322 SING N N 59  
CTY C32 H323 SING N N 60  
CTY O10 C38  SING N N 61  
CTY C22 C23  SING N N 62  
CTY C22 O9   SING N N 63  
CTY C22 H22  SING N N 64  
CTY C23 C24  SING N N 65  
CTY C23 O8   SING N N 66  
CTY C23 H23  SING N N 67  
CTY C24 C25  SING N N 68  
CTY C24 N1   SING N N 69  
CTY C24 H24  SING N N 70  
CTY C25 C26  SING N N 71  
CTY C25 H251 SING N N 72  
CTY C25 H252 SING N N 73  
CTY C26 O9   SING N N 74  
CTY C26 C27  SING N N 75  
CTY C26 H26  SING N N 76  
CTY N1  C28  SING N N 77  
CTY N1  C29  SING N N 78  
CTY C27 H271 SING N N 79  
CTY C27 H272 SING N N 80  
CTY C27 H273 SING N N 81  
CTY O8  HO8  SING N N 82  
CTY C28 H281 SING N N 83  
CTY C28 H282 SING N N 84  
CTY C28 H283 SING N N 85  
CTY C14 C15  SING N N 86  
CTY C14 O4   SING N N 87  
CTY C14 H14  SING N N 88  
CTY C15 C16  SING N N 89  
CTY C15 H151 SING N N 90  
CTY C15 H152 SING N N 91  
CTY C16 C17  SING N N 92  
CTY C16 O5   SING N N 93  
CTY C16 C19  SING N N 94  
CTY C17 C18  SING N N 95  
CTY C17 O6   SING N N 96  
CTY C17 H17  SING N N 97  
CTY C18 O4   SING N N 98  
CTY C18 C21  SING N N 99  
CTY C18 H18  SING N N 100 
CTY O5  C20  SING N N 101 
CTY O6  HO6  SING N N 102 
CTY C20 H201 SING N N 103 
CTY C20 H202 SING N N 104 
CTY C20 H203 SING N N 105 
CTY C29 H291 SING N N 106 
CTY C29 H292 SING N N 107 
CTY C29 H293 SING N N 108 
CTY C21 H211 SING N N 109 
CTY C21 H212 SING N N 110 
CTY C21 H213 SING N N 111 
CTY C37 H371 SING N N 112 
CTY C37 H372 SING N N 113 
CTY C37 H373 SING N N 114 
CTY C31 H311 SING N N 115 
CTY C31 H312 SING N N 116 
CTY C31 H313 SING N N 117 
CTY C19 H191 SING N N 118 
CTY C19 H192 SING N N 119 
CTY C19 H193 SING N N 120 
CTY C38 H381 SING N N 121 
CTY C38 H382 SING N N 122 
CTY C38 H383 SING N N 123 
# 
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 
CTY SMILES           ACDLabs              10.04 O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(OC)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C 
CTY InChI            InChI                1.02b 
;InChI=1/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
;
CTY InChIKey         InChI                1.02b AGOYDEPGAOXOCK-KCBOHYOIBB 
CTY 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)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 
CTY 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)(C[CH](C)C(=O)[CH](C)[CH](O)[C]1(C)O)OC 
CTY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[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)OC)C)C)O)(C)O 
CTY SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(C(C(C(=O)C(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)OC)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 
CTY "SYSTEMATIC NAME" ACDLabs              10.04 
;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)
;
CTY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
;
# 
