data_SYB
# 
_chem_comp.id                                    SYB 
_chem_comp.name                                  "4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANINE]-5-[(2S,5R)-5-[[[(3S)-1-AZABICYCLO-[2.2.2]OCT-3-YL]THIO]METHYL]-4-OXO-2-PIPERIDINECARBOXYLIC ACID]VIRGINIAMYCIN" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C53 H67 N9 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         QUINUPRISTIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-18 
_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                        1022.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SYB 
_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        1SM1 
_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 
SYB N1   N1   N 0 1 N N N 52.054 129.159 119.868 5.326  -1.734 1.389  N1   SYB 1   
SYB C1   C1   C 0 1 N N R 52.890 127.981 119.613 4.680  -3.021 1.038  C1   SYB 2   
SYB C2   C2   C 0 1 N N N 51.991 126.807 119.971 4.009  -2.835 -0.301 C2   SYB 3   
SYB O1   O1   O 0 1 N N N 51.106 126.461 119.178 4.368  -1.903 -0.996 O1   SYB 4   
SYB C3   C3   C 0 1 N N N 53.310 127.926 118.155 5.749  -4.112 0.931  C3   SYB 5   
SYB C4   C4   C 0 1 N N N 54.199 129.063 117.744 6.366  -4.359 2.309  C4   SYB 6   
SYB N2   N2   N 0 1 N N N 52.167 126.166 121.147 3.065  -3.663 -0.753 N2   SYB 7   
SYB C5   C5   C 0 1 N N S 51.296 125.044 121.500 2.289  -3.574 -2.016 C5   SYB 8   
SYB C6   C6   C 0 1 N N N 49.822 125.529 121.541 0.916  -3.024 -1.764 C6   SYB 9   
SYB O2   O2   O 0 1 N N N 49.590 126.721 121.812 -0.034 -3.786 -1.797 O2   SYB 10  
SYB C7   C7   C 0 1 N N N 51.806 124.604 122.862 2.163  -5.039 -2.512 C7   SYB 11  
SYB C8   C8   C 0 1 N N N 53.238 125.087 122.919 2.778  -5.888 -1.360 C8   SYB 12  
SYB C9   C9   C 0 1 N N N 53.145 126.428 122.194 2.550  -4.928 -0.141 C9   SYB 13  
SYB N3   N3   N 0 1 N N N 48.834 124.666 121.287 0.707  -1.705 -1.473 N3   SYB 14  
SYB C10  C10  C 0 1 N N S 47.440 125.197 121.336 -0.591 -1.416 -0.823 C10  SYB 15  
SYB C11  C11  C 0 1 N N N 46.946 125.154 122.770 -0.808 0.072  -0.678 C11  SYB 16  
SYB O3   O3   O 0 1 N N N 46.832 124.046 123.297 -0.765 0.539  0.444  O3   SYB 17  
SYB C12  C12  C 0 1 N N N 49.049 123.236 120.962 1.681  -0.660 -1.794 C12  SYB 18  
SYB C13  C13  C 0 1 N N N 46.481 124.403 120.424 -0.603 -2.037 0.581  C13  SYB 19  
SYB C14  C14  C 0 1 Y N N 45.081 124.291 120.975 -2.019 -2.097 1.093  C14  SYB 20  
SYB C15  C15  C 0 1 Y N N 44.581 123.124 121.542 -2.838 -3.152 0.734  C15  SYB 21  
SYB C16  C16  C 0 1 Y N N 43.302 123.030 122.046 -4.137 -3.210 1.201  C16  SYB 22  
SYB C17  C17  C 0 1 Y N N 42.446 124.108 122.011 -4.620 -2.207 2.031  C17  SYB 23  
SYB C18  C18  C 0 1 Y N N 42.930 125.291 121.444 -3.795 -1.148 2.389  C18  SYB 24  
SYB C19  C19  C 0 1 Y N N 44.241 125.354 120.938 -2.496 -1.099 1.923  C19  SYB 25  
SYB N4   N4   N 0 1 N N N 41.126 124.055 122.516 -5.933 -2.262 2.504  N4   SYB 26  
SYB C20  C20  C 0 1 N N N 40.292 125.169 122.465 -6.796 -3.388 2.139  C20  SYB 27  
SYB C21  C21  C 0 1 N N N 40.639 122.833 123.097 -6.447 -1.194 3.366  C21  SYB 28  
SYB N5   N5   N 0 1 N N N 46.635 126.297 123.453 -1.066 0.854  -1.735 N5   SYB 29  
SYB C22  C22  C 0 1 N N S 46.713 127.685 122.971 -0.957 2.318  -1.738 C22  SYB 30  
SYB C23  C23  C 0 1 N N N 47.521 128.533 123.958 -0.345 2.919  -0.517 C23  SYB 31  
SYB O4   O4   O 0 1 N N N 47.034 129.494 124.529 -0.753 4.013  -0.172 O4   SYB 32  
SYB C24  C24  C 0 1 N N N 46.151 126.214 124.827 -1.506 0.242  -3.015 C24  SYB 33  
SYB C25  C25  C 0 1 N N R 44.722 126.787 124.898 -2.936 0.741  -3.294 C25  SYB 34  
SYB C26  C26  C 0 1 N N N 44.415 127.977 124.039 -2.936 2.254  -3.199 C26  SYB 35  
SYB C27  C27  C 0 1 N N N 45.286 128.224 122.821 -2.381 2.882  -1.934 C27  SYB 36  
SYB O5   O5   O 0 1 N N N 43.489 128.729 124.297 -3.367 2.933  -4.099 O5   SYB 37  
SYB N6   N6   N 0 1 N N N 48.775 128.159 124.166 0.642  2.304  0.178  N6   SYB 38  
SYB C28  C28  C 0 1 N N S 49.662 128.842 125.072 1.008  2.863  1.495  C28  SYB 39  
SYB C29  C29  C 0 1 N N N 50.286 130.113 124.506 1.975  1.920  2.169  C29  SYB 40  
SYB O6   O6   O 0 1 N N N 50.822 130.942 125.217 1.575  0.864  2.604  O6   SYB 41  
SYB C30  C30  C 0 1 Y N N 50.732 127.838 125.584 -0.205 2.986  2.384  C30  SYB 42  
SYB C31  C31  C 0 1 Y N N 50.324 126.656 126.119 -0.625 4.232  2.811  C31  SYB 43  
SYB C32  C32  C 0 1 Y N N 51.208 125.719 126.594 -1.736 4.345  3.626  C32  SYB 44  
SYB C33  C33  C 0 1 Y N N 52.545 125.951 126.544 -2.427 3.212  4.013  C33  SYB 45  
SYB C34  C34  C 0 1 Y N N 52.957 127.099 126.025 -2.008 1.967  3.585  C34  SYB 46  
SYB C35  C35  C 0 1 Y N N 52.056 128.054 125.541 -0.899 1.854  2.767  C35  SYB 47  
SYB O7   O7   O 0 1 N N N 50.191 130.217 123.177 3.267  2.259  2.299  O7   SYB 48  
SYB C36  C36  C 0 1 N N R 50.770 131.398 122.563 4.175  1.396  3.034  C36  SYB 49  
SYB C37  C37  C 0 1 N N S 51.049 131.013 121.110 5.078  0.633  2.063  C37  SYB 50  
SYB C38  C38  C 0 1 N N N 52.013 129.793 121.041 4.504  -0.735 1.801  C38  SYB 51  
SYB O8   O8   O 0 1 N N N 52.659 129.469 122.008 3.318  -0.940 1.945  O8   SYB 52  
SYB C39  C39  C 0 1 N N N 49.819 132.586 122.649 5.041  2.251  3.964  C39  SYB 53  
SYB N7   N7   N 0 1 N N N 49.815 130.734 120.407 5.175  1.375  0.801  N7   SYB 54  
SYB C40  C40  C 0 1 N N N 49.754 130.533 119.101 6.252  1.217  0.007  C40  SYB 55  
SYB O9   O9   O 0 1 N N N 49.488 129.432 118.593 7.144  0.459  0.337  O9   SYB 56  
SYB C41  C41  C 0 1 Y N N 50.018 131.715 118.234 6.350  1.964  -1.265 C41  SYB 57  
SYB N8   N8   N 0 1 Y N N 51.247 131.808 117.670 5.372  2.790  -1.621 N8   SYB 58  
SYB C42  C42  C 0 1 Y N N 51.483 132.863 116.902 5.420  3.473  -2.742 C42  SYB 59  
SYB C43  C43  C 0 1 Y N N 50.550 133.851 116.656 6.500  3.357  -3.606 C43  SYB 60  
SYB C44  C44  C 0 1 Y N N 49.314 133.779 117.212 7.543  2.510  -3.280 C44  SYB 61  
SYB C45  C45  C 0 1 Y N N 49.015 132.684 118.029 7.473  1.801  -2.082 C45  SYB 62  
SYB O10  O10  O 0 1 N N N 47.802 132.592 118.587 8.472  0.958  -1.721 O10  SYB 63  
SYB C81  C81  C 0 1 N N N 44.604 127.321 126.279 -3.908 0.146  -2.275 C81  SYB 64  
SYB S81  S81  S 0 1 N N N 42.880 127.501 126.781 -5.606 0.608  -2.719 S81  SYB 65  
SYB N91  N91  N 0 1 N N N 42.106 130.772 128.538 -7.557 0.806  0.494  N91  SYB 66  
SYB C91  C91  C 0 1 N N N 42.314 130.691 130.006 -8.176 1.789  -0.384 C91  SYB 67  
SYB C92  C92  C 0 1 N N N 42.251 129.228 130.489 -8.478 1.190  -1.763 C92  SYB 68  
SYB C93  C93  C 0 1 N N N 41.991 128.312 129.282 -8.022 -0.276 -1.774 C93  SYB 69  
SYB C94  C94  C 0 1 N N N 40.667 128.741 128.632 -8.767 -1.011 -0.650 C94  SYB 70  
SYB C95  C95  C 0 1 N N N 40.774 130.221 128.200 -8.452 -0.327 0.680  C95  SYB 71  
SYB C96  C96  C 0 1 N N N 43.162 129.996 127.845 -6.300 0.351  -0.085 C96  SYB 72  
SYB C97  C97  C 0 1 N N R 43.125 128.510 128.269 -6.523 -0.305 -1.447 C97  SYB 73  
SYB HN1  HN1  H 0 1 N N N 51.445 129.576 119.164 6.287  -1.608 1.327  HN1  SYB 74  
SYB H1   H1   H 0 1 N N N 53.836 127.986 120.203 3.944  -3.284 1.790  H1   SYB 75  
SYB H31A 1H3  H 0 0 N N N 52.418 127.863 117.490 6.526  -3.791 0.237  H31A SYB 76  
SYB H32A 2H3  H 0 0 N N N 53.788 126.947 117.919 5.294  -5.032 0.566  H32A SYB 77  
SYB H41  1H4  H 0 1 N N N 55.091 129.126 118.409 6.821  -3.438 2.674  H41  SYB 78  
SYB H42A 2H4  H 0 0 N N N 54.507 129.023 116.673 5.589  -4.679 3.003  H42A SYB 79  
SYB H43A 3H4  H 0 0 N N N 53.721 130.042 117.980 7.127  -5.135 2.233  H43A SYB 80  
SYB H5   H5   H 0 1 N N N 51.316 124.200 120.772 2.837  -2.992 -2.739 H5   SYB 81  
SYB H71  1H7  H 0 1 N N N 51.690 123.512 123.057 1.120  -5.304 -2.665 H71  SYB 82  
SYB H72  2H7  H 0 1 N N N 51.177 124.954 123.714 2.740  -5.168 -3.427 H72  SYB 83  
SYB H81  1H8  H 0 1 N N N 53.994 124.378 122.508 2.237  -6.821 -1.221 H81  SYB 84  
SYB H82  2H8  H 0 1 N N N 53.683 125.131 123.941 3.837  -6.064 -1.527 H82  SYB 85  
SYB H91  1H9  H 0 1 N N N 52.903 127.296 122.850 1.495  -4.848 0.105  H91  SYB 86  
SYB H92  2H9  H 0 1 N N N 54.120 126.830 121.831 3.141  -5.231 0.713  H92  SYB 87  
SYB H2   H2   H 0 1 N N N 47.455 126.247 120.961 -1.405 -1.849 -1.403 H2   SYB 88  
SYB H121 1H12 H 0 0 N N N 49.661 122.801 121.786 2.357  -0.522 -0.951 H121 SYB 89  
SYB H122 2H12 H 0 0 N N N 48.225 122.516 120.750 2.253  -0.955 -2.674 H122 SYB 90  
SYB H123 3H12 H 0 0 N N N 49.748 123.198 120.094 1.157  0.274  -1.997 H123 SYB 91  
SYB H131 1H13 H 0 0 N N N 46.898 123.394 120.197 -0.190 -3.045 0.537  H131 SYB 92  
SYB H132 2H13 H 0 0 N N N 46.467 124.834 119.396 0.000  -1.426 1.253  H132 SYB 93  
SYB H15  H15  H 0 1 N N N 45.228 122.232 121.594 -2.462 -3.932 0.089  H15  SYB 94  
SYB H16  H16  H 0 1 N N N 42.958 122.078 122.484 -4.775 -4.035 0.921  H16  SYB 95  
SYB H18  H18  H 0 1 N N N 42.275 126.178 121.396 -4.168 -0.366 3.034  H18  SYB 96  
SYB H19  H19  H 0 1 N N N 44.630 126.284 120.490 -1.854 -0.277 2.201  H19  SYB 97  
SYB H201 1H20 H 0 0 N N N 40.244 125.517 121.407 -6.225 -4.110 1.557  H201 SYB 98  
SYB H202 2H20 H 0 0 N N N 39.251 125.127 122.863 -7.172 -3.866 3.044  H202 SYB 99  
SYB H203 3H20 H 0 0 N N N 40.818 126.018 122.961 -7.635 -3.025 1.546  H203 SYB 100 
SYB H211 1H21 H 0 0 N N N 41.342 122.518 123.903 -5.643 -0.494 3.594  H211 SYB 101 
SYB H212 2H21 H 0 0 N N N 39.598 122.791 123.495 -7.252 -0.669 2.853  H212 SYB 102 
SYB H213 3H21 H 0 0 N N N 40.770 122.010 122.356 -6.826 -1.626 4.292  H213 SYB 103 
SYB H22  H22  H 0 1 N N N 47.229 127.728 121.983 -0.366 2.618  -2.616 H22  SYB 104 
SYB H241 1H24 H 0 0 N N N 46.841 126.709 125.549 -1.492 -0.839 -2.936 H241 SYB 105 
SYB H242 2H24 H 0 0 N N N 46.212 125.178 125.235 -0.844 0.569  -3.815 H242 SYB 106 
SYB H25  H25  H 0 1 N N N 44.045 125.964 124.571 -3.239 0.436  -4.298 H25  SYB 107 
SYB H271 1H27 H 0 0 N N N 44.804 127.816 121.902 -2.994 2.627  -1.073 H271 SYB 108 
SYB H272 2H27 H 0 0 N N N 45.299 129.307 122.558 -2.334 3.964  -2.053 H272 SYB 109 
SYB HN6  HN6  H 0 1 N N N 49.059 127.342 123.626 1.115  1.526  -0.184 HN6  SYB 110 
SYB H28  H28  H 0 1 N N N 49.048 129.208 125.928 1.476  3.837  1.377  H28  SYB 111 
SYB H31  H31  H 0 1 N N N 49.241 126.451 126.169 -0.085 5.117  2.509  H31  SYB 112 
SYB H32  H32  H 0 1 N N N 50.840 124.770 127.020 -2.064 5.318  3.960  H32  SYB 113 
SYB H33  H33  H 0 1 N N N 53.282 125.221 126.918 -3.295 3.300  4.650  H33  SYB 114 
SYB H34  H34  H 0 1 N N N 54.048 127.259 125.996 -2.548 1.082  3.888  H34  SYB 115 
SYB H35  H35  H 0 1 N N N 52.401 129.009 125.111 -0.571 0.881  2.433  H35  SYB 116 
SYB H36  H36  H 0 1 N N N 51.702 131.715 123.086 3.602  0.688  3.631  H36  SYB 117 
SYB H37  H37  H 0 1 N N N 51.545 131.877 120.609 6.071  0.531  2.503  H37  SYB 118 
SYB H391 1H39 H 0 0 N N N 49.503 132.783 123.700 5.622  2.958  3.371  H391 SYB 119 
SYB H392 2H39 H 0 0 N N N 50.264 133.493 122.177 4.401  2.797  4.657  H392 SYB 120 
SYB H393 3H39 H 0 0 N N N 48.821 132.345 122.214 5.718  1.606  4.525  H393 SYB 121 
SYB HN7  HN7  H 0 1 N N N 48.909 130.674 120.873 4.463  1.979  0.538  HN7  SYB 122 
SYB H42  H42  H 0 1 N N N 52.489 132.921 116.453 4.605  4.134  -2.997 H42  SYB 123 
SYB H43  H43  H 0 1 N N N 50.795 134.709 116.007 6.526  3.924  -4.525 H43  SYB 124 
SYB H44  H44  H 0 1 N N N 48.582 134.578 117.008 8.394  2.403  -3.936 H44  SYB 125 
SYB H10  H10  H 0 1 N N N 47.126 133.245 118.449 9.106  1.479  -1.209 H10  SYB 126 
SYB H811 1H81 H 0 0 N N N 45.163 128.279 126.393 -3.816 -0.940 -2.276 H811 SYB 127 
SYB H812 2H81 H 0 0 N N N 45.176 126.698 127.006 -3.675 0.530  -1.282 H812 SYB 128 
SYB H911 1H91 H 0 0 N N N 41.596 131.340 130.560 -9.107 2.138  0.064  H911 SYB 129 
SYB H912 2H91 H 0 0 N N N 43.263 131.187 130.316 -7.500 2.635  -0.503 H912 SYB 130 
SYB H921 1H92 H 0 0 N N N 41.502 129.082 131.302 -7.940 1.746  -2.531 H921 SYB 131 
SYB H922 2H92 H 0 0 N N N 43.162 128.930 131.060 -9.550 1.242  -1.954 H922 SYB 132 
SYB H93  H93  H 0 1 N N N 41.941 127.244 129.600 -8.219 -0.744 -2.739 H93  SYB 133 
SYB H941 1H94 H 0 0 N N N 39.789 128.554 129.294 -8.437 -2.049 -0.615 H941 SYB 134 
SYB H942 2H94 H 0 0 N N N 40.372 128.073 127.789 -9.840 -0.972 -0.836 H942 SYB 135 
SYB H951 1H95 H 0 0 N N N 40.535 130.354 127.119 -7.981 -1.048 1.349  H951 SYB 136 
SYB H952 2H95 H 0 0 N N N 39.951 130.837 128.631 -9.381 0.021  1.131  H952 SYB 137 
SYB H961 1H96 H 0 0 N N N 44.171 130.444 128.002 -5.838 -0.371 0.588  H961 SYB 138 
SYB H962 2H96 H 0 0 N N N 43.096 130.110 126.738 -5.632 1.205  -0.204 H962 SYB 139 
SYB H97  H97  H 0 1 N N N 44.079 128.200 128.756 -6.175 -1.337 -1.417 H97  SYB 140 
# 
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 
SYB N1  C1   SING N N 1   
SYB N1  C38  SING N N 2   
SYB N1  HN1  SING N N 3   
SYB C1  C2   SING N N 4   
SYB C1  C3   SING N N 5   
SYB C1  H1   SING N N 6   
SYB C2  O1   DOUB N N 7   
SYB C2  N2   SING N N 8   
SYB C3  C4   SING N N 9   
SYB C3  H31A SING N N 10  
SYB C3  H32A SING N N 11  
SYB C4  H41  SING N N 12  
SYB C4  H42A SING N N 13  
SYB C4  H43A SING N N 14  
SYB N2  C5   SING N N 15  
SYB N2  C9   SING N N 16  
SYB C5  C6   SING N N 17  
SYB C5  C7   SING N N 18  
SYB C5  H5   SING N N 19  
SYB C6  O2   DOUB N N 20  
SYB C6  N3   SING N N 21  
SYB C7  C8   SING N N 22  
SYB C7  H71  SING N N 23  
SYB C7  H72  SING N N 24  
SYB C8  C9   SING N N 25  
SYB C8  H81  SING N N 26  
SYB C8  H82  SING N N 27  
SYB C9  H91  SING N N 28  
SYB C9  H92  SING N N 29  
SYB N3  C10  SING N N 30  
SYB N3  C12  SING N N 31  
SYB C10 C11  SING N N 32  
SYB C10 C13  SING N N 33  
SYB C10 H2   SING N N 34  
SYB C11 O3   DOUB N N 35  
SYB C11 N5   SING N N 36  
SYB C12 H121 SING N N 37  
SYB C12 H122 SING N N 38  
SYB C12 H123 SING N N 39  
SYB C13 C14  SING N N 40  
SYB C13 H131 SING N N 41  
SYB C13 H132 SING N N 42  
SYB C14 C15  DOUB Y N 43  
SYB C14 C19  SING Y N 44  
SYB C15 C16  SING Y N 45  
SYB C15 H15  SING N N 46  
SYB C16 C17  DOUB Y N 47  
SYB C16 H16  SING N N 48  
SYB C17 C18  SING Y N 49  
SYB C17 N4   SING N N 50  
SYB C18 C19  DOUB Y N 51  
SYB C18 H18  SING N N 52  
SYB C19 H19  SING N N 53  
SYB N4  C20  SING N N 54  
SYB N4  C21  SING N N 55  
SYB C20 H201 SING N N 56  
SYB C20 H202 SING N N 57  
SYB C20 H203 SING N N 58  
SYB C21 H211 SING N N 59  
SYB C21 H212 SING N N 60  
SYB C21 H213 SING N N 61  
SYB N5  C22  SING N N 62  
SYB N5  C24  SING N N 63  
SYB C22 C23  SING N N 64  
SYB C22 C27  SING N N 65  
SYB C22 H22  SING N N 66  
SYB C23 O4   DOUB N N 67  
SYB C23 N6   SING N N 68  
SYB C24 C25  SING N N 69  
SYB C24 H241 SING N N 70  
SYB C24 H242 SING N N 71  
SYB C25 C26  SING N N 72  
SYB C25 C81  SING N N 73  
SYB C25 H25  SING N N 74  
SYB C26 C27  SING N N 75  
SYB C26 O5   DOUB N N 76  
SYB C27 H271 SING N N 77  
SYB C27 H272 SING N N 78  
SYB N6  C28  SING N N 79  
SYB N6  HN6  SING N N 80  
SYB C28 C29  SING N N 81  
SYB C28 C30  SING N N 82  
SYB C28 H28  SING N N 83  
SYB C29 O6   DOUB N N 84  
SYB C29 O7   SING N N 85  
SYB C30 C31  DOUB Y N 86  
SYB C30 C35  SING Y N 87  
SYB C31 C32  SING Y N 88  
SYB C31 H31  SING N N 89  
SYB C32 C33  DOUB Y N 90  
SYB C32 H32  SING N N 91  
SYB C33 C34  SING Y N 92  
SYB C33 H33  SING N N 93  
SYB C34 C35  DOUB Y N 94  
SYB C34 H34  SING N N 95  
SYB C35 H35  SING N N 96  
SYB O7  C36  SING N N 97  
SYB C36 C37  SING N N 98  
SYB C36 C39  SING N N 99  
SYB C36 H36  SING N N 100 
SYB C37 C38  SING N N 101 
SYB C37 N7   SING N N 102 
SYB C37 H37  SING N N 103 
SYB C38 O8   DOUB N N 104 
SYB C39 H391 SING N N 105 
SYB C39 H392 SING N N 106 
SYB C39 H393 SING N N 107 
SYB N7  C40  SING N N 108 
SYB N7  HN7  SING N N 109 
SYB C40 O9   DOUB N N 110 
SYB C40 C41  SING N N 111 
SYB C41 N8   DOUB Y N 112 
SYB C41 C45  SING Y N 113 
SYB N8  C42  SING Y N 114 
SYB C42 C43  DOUB Y N 115 
SYB C42 H42  SING N N 116 
SYB C43 C44  SING Y N 117 
SYB C43 H43  SING N N 118 
SYB C44 C45  DOUB Y N 119 
SYB C44 H44  SING N N 120 
SYB C45 O10  SING N N 121 
SYB O10 H10  SING N N 122 
SYB C81 S81  SING N N 123 
SYB C81 H811 SING N N 124 
SYB C81 H812 SING N N 125 
SYB S81 C97  SING N N 126 
SYB N91 C91  SING N N 127 
SYB N91 C95  SING N N 128 
SYB N91 C96  SING N N 129 
SYB C91 C92  SING N N 130 
SYB C91 H911 SING N N 131 
SYB C91 H912 SING N N 132 
SYB C92 C93  SING N N 133 
SYB C92 H921 SING N N 134 
SYB C92 H922 SING N N 135 
SYB C93 C94  SING N N 136 
SYB C93 C97  SING N N 137 
SYB C93 H93  SING N N 138 
SYB C94 C95  SING N N 139 
SYB C94 H941 SING N N 140 
SYB C94 H942 SING N N 141 
SYB C95 H951 SING N N 142 
SYB C95 H952 SING N N 143 
SYB C96 C97  SING N N 144 
SYB C96 H961 SING N N 145 
SYB C96 H962 SING N N 146 
SYB C97 H97  SING N N 147 
# 
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 
SYB SMILES           ACDLabs              10.04 O=C3OC(C(C(=O)NC(C(=O)N1CCCC1C(=O)N(C)C(C(=O)N6C(C(=O)NC3c2ccccc2)CC(=O)C(CSC5C4CCN(CC4)C5)C6)Cc7ccc(N(C)C)cc7)CC)NC(=O)c8ncccc8O)C 
SYB InChI            InChI                1.02b 
;InChI=1/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38+,39+,40+,43+,44+,45+/m1/s1/f/h55-57H
;
SYB InChIKey         InChI                1.02b WTHRRGMBUAHGNI-KDRNOYPJDG 
SYB SMILES_CANONICAL CACTVS               3.341 CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]3CC(=O)[C@H](CS[C@H]4CN5CCC4CC5)CN3C(=O)[C@H](Cc6ccc(cc6)N(C)C)N(C)C(=O)[C@@H]7CCCN7C1=O)c8ccccc8 
SYB SMILES           CACTVS               3.341 CC[CH]1NC(=O)[CH](NC(=O)c2ncccc2O)[CH](C)OC(=O)[CH](NC(=O)[CH]3CC(=O)[CH](CS[CH]4CN5CCC4CC5)CN3C(=O)[CH](Cc6ccc(cc6)N(C)C)N(C)C(=O)[CH]7CCCN7C1=O)c8ccccc8 
SYB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3C[C@H](C(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CS[C@H]6CN7CCC6CC7)Cc8ccc(cc8)N(C)C)C 
SYB SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CC(C(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)c4c(cccn4)O)C)c5ccccc5)CSC6CN7CCC6CC7)Cc8ccc(cc8)N(C)C)C 
# 
_pdbx_chem_comp_identifier.comp_id           SYB 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;N-{(6R,9S,10R,13S,15aS,18R,22S,24aS)-18-{[(3R)-1-azabicyclo[2.2.2]oct-3-ylsulfanyl]methyl}-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide
;
# 
