data_NSH
# 
_chem_comp.id                                    NSH 
_chem_comp.name                                  Nosiheptide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C51 H43 N13 O12 S6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-03 
_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                        1222.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NSH 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ZJP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
NSH S1   S1   S 0 1 Y N N 122.758 73.576 118.862 5.375  6.267  -0.974 S1   NSH 1   
NSH S2   S2   S 0 1 Y N N 119.294 80.759 118.312 -2.245 3.231  0.659  S2   NSH 2   
NSH S3   S3   S 0 1 Y N N 125.233 78.991 116.254 -0.198 0.409  2.568  S3   NSH 3   
NSH S4   S4   S 0 1 Y N N 126.754 80.424 108.739 -6.559 0.124  1.775  S4   NSH 4   
NSH S5   S5   S 0 1 Y N N 130.395 83.670 115.151 -1.444 -5.438 3.822  S5   NSH 5   
NSH S6   S6   S 0 1 N N N 123.573 82.979 117.913 2.067  -2.553 0.107  S6   NSH 6   
NSH O1   O1   O 0 1 N N N 118.659 75.527 119.453 2.774  6.908  -1.204 O1   NSH 7   
NSH O2   O2   O 0 1 N N N 120.495 83.291 114.657 -3.416 6.748  -2.315 O2   NSH 8   
NSH O3   O3   O 0 1 N N N 124.060 83.724 112.362 -8.171 5.199  -1.819 O3   NSH 9   
NSH O4   O4   O 0 1 N N N 122.832 79.657 112.551 -5.768 3.320  -2.394 O4   NSH 10  
NSH O5   O5   O 0 1 N N N 129.557 83.376 110.847 -3.770 -3.388 0.050  O5   NSH 11  
NSH O6   O6   O 0 1 N N N 128.567 86.867 111.506 -1.237 -4.866 0.800  O6   NSH 12  
NSH O7   O7   O 0 1 N N N 126.885 88.903 112.391 -2.661 -5.859 -1.910 O7   NSH 13  
NSH O8   O8   O 0 1 N N N 125.691 87.642 113.352 -0.642 -6.691 -1.581 O8   NSH 14  
NSH O9   O9   O 0 1 N N N 128.314 81.019 118.231 -0.104 -1.550 1.377  O9   NSH 15  
NSH O10  O10  O 0 1 N N N 125.659 84.628 118.228 4.481  -2.935 -0.761 O10  NSH 16  
NSH O11  O11  O 0 1 N N N 120.777 70.209 121.227 8.910  3.758  0.190  O11  NSH 17  
NSH O12  O12  O 0 1 N N N 117.078 73.170 122.356 9.601  1.368  -0.607 O12  NSH 18  
NSH N1   N1   N 0 1 Y N N 122.039 76.404 118.295 2.527  3.689  0.365  N1   NSH 19  
NSH N2   N2   N 0 1 Y N N 120.841 80.073 116.376 -1.831 5.232  -0.798 N2   NSH 20  
NSH N3   N3   N 0 1 N N N 121.730 81.458 114.161 -5.335 5.851  -1.743 N3   NSH 21  
NSH N4   N4   N 0 1 N N N 123.585 81.308 111.010 -6.139 2.552  -0.333 N4   NSH 22  
NSH N5   N5   N 0 1 Y N N 126.260 81.815 110.769 -5.101 -0.971 0.050  N5   NSH 23  
NSH N6   N6   N 0 1 N N N 127.802 83.614 112.343 -4.581 -4.012 2.014  N6   NSH 24  
NSH N7   N7   N 0 1 Y N N 127.905 83.099 115.213 -1.694 -3.688 2.094  N7   NSH 25  
NSH N8   N8   N 0 1 N N N 126.339 81.695 117.192 1.522  -2.042 2.777  N8   NSH 26  
NSH N9   N9   N 0 1 Y N N 123.537 79.455 118.062 1.756  1.304  1.344  N9   NSH 27  
NSH N10  N10  N 0 1 Y N N 122.641 85.232 116.157 3.899  -5.130 -2.530 N10  NSH 28  
NSH N11  N11  N 0 1 Y N N 120.412 73.548 119.941 5.381  4.015  0.140  N11  NSH 29  
NSH N12  N12  N 0 1 N N N 119.092 71.761 121.556 7.475  2.250  0.966  N12  NSH 30  
NSH N13  N13  N 0 1 N N N 116.005 71.537 123.532 10.605 0.254  1.031  N13  NSH 31  
NSH C1   C1   C 0 1 Y N N 120.948 75.678 118.816 3.054  4.764  -0.179 C1   NSH 32  
NSH C2   C2   C 0 1 Y N N 119.751 76.260 118.953 2.231  5.785  -0.666 C2   NSH 33  
NSH C3   C3   C 0 1 Y N N 119.558 77.556 118.585 0.862  5.638  -0.592 C3   NSH 34  
NSH C4   C4   C 0 1 Y N N 120.569 78.281 118.002 0.316  4.461  -0.017 C4   NSH 35  
NSH C5   C5   C 0 1 Y N N 121.854 77.637 117.900 1.206  3.508  0.494  C5   NSH 36  
NSH C6   C6   C 0 1 Y N N 120.388 79.693 117.518 -1.150 4.377  -0.082 C6   NSH 37  
NSH C7   C7   C 0 1 Y N N 119.482 81.842 117.074 -3.582 3.988  -0.097 C7   NSH 38  
NSH C8   C8   C 0 1 Y N N 120.324 81.377 116.187 -3.144 5.030  -0.830 C8   NSH 39  
NSH C9   C9   C 0 1 N N N 120.929 82.161 114.899 -3.983 5.901  -1.652 C9   NSH 40  
NSH C10  C10  C 0 1 N N S 122.415 82.051 113.052 -6.019 4.991  -0.739 C10  NSH 41  
NSH C11  C11  C 0 1 N N R 123.474 82.961 113.473 -7.477 5.431  -0.591 C11  NSH 42  
NSH C12  C12  C 0 1 N N N 124.720 82.294 114.167 -7.529 6.921  -0.250 C12  NSH 43  
NSH C13  C13  C 0 1 N N N 123.038 80.902 112.149 -5.965 3.563  -1.222 C13  NSH 44  
NSH C14  C14  C 0 1 N N N 124.420 80.420 110.158 -5.695 1.278  -0.724 C14  NSH 45  
NSH C15  C15  C 0 1 N N N 123.988 79.375 109.583 -5.241 1.086  -1.965 C15  NSH 46  
NSH C16  C16  C 0 1 N N N 122.428 78.879 109.583 -4.162 1.981  -2.519 C16  NSH 47  
NSH C17  C17  C 0 1 Y N N 125.688 80.929 109.950 -5.727 0.154  0.225  C17  NSH 48  
NSH C18  C18  C 0 1 Y N N 128.008 81.525 109.264 -5.953 -1.446 2.089  C18  NSH 49  
NSH C19  C19  C 0 1 Y N N 127.490 82.106 110.369 -5.189 -1.841 1.046  C19  NSH 50  
NSH C20  C20  C 0 1 N N N 128.435 83.053 111.175 -4.473 -3.124 1.007  C20  NSH 51  
NSH C21  C21  C 0 1 N N S 128.473 84.411 113.268 -3.669 -5.168 2.040  C21  NSH 52  
NSH C22  C22  C 0 1 N N N 127.689 85.750 113.503 -3.496 -5.704 0.616  C22  NSH 53  
NSH C23  C23  C 0 1 N N S 127.458 86.557 112.239 -2.015 -5.976 0.346  C23  NSH 54  
NSH C24  C24  C 0 1 N N N 126.504 87.850 112.609 -1.795 -6.171 -1.128 C24  NSH 55  
NSH C25  C25  C 0 1 Y N N 128.744 83.775 114.455 -2.328 -4.703 2.561  C25  NSH 56  
NSH C26  C26  C 0 1 Y N N 129.907 82.692 116.493 -0.190 -4.287 3.657  C26  NSH 57  
NSH C27  C27  C 0 1 Y N N 128.489 82.497 116.316 -0.517 -3.425 2.671  C27  NSH 58  
NSH C28  C28  C 0 1 N N N 127.691 81.732 117.303 0.317  -2.291 2.245  C28  NSH 59  
NSH C29  C29  C 0 1 N N S 125.490 80.951 118.227 2.318  -0.912 2.284  C29  NSH 60  
NSH C30  C30  C 0 1 Y N N 124.692 79.928 117.620 1.414  0.265  2.018  C30  NSH 61  
NSH C31  C31  C 0 1 Y N N 123.151 78.365 117.442 0.838  2.264  1.203  C31  NSH 62  
NSH C32  C32  C 0 1 Y N N 123.771 77.876 116.418 -0.334 1.987  1.792  C32  NSH 63  
NSH C33  C33  C 0 1 N N N 124.694 82.003 118.937 3.039  -1.311 0.995  C33  NSH 64  
NSH C34  C34  C 0 1 N N N 124.558 84.540 117.697 3.332  -3.327 -0.843 C34  NSH 65  
NSH C35  C35  C 0 1 Y N N 123.969 85.467 116.739 2.998  -4.449 -1.735 C35  NSH 66  
NSH C36  C36  C 0 1 Y N N 122.409 86.316 115.235 3.224  -6.113 -3.217 C36  NSH 67  
NSH C37  C37  C 0 1 Y N N 123.652 87.026 115.264 1.869  -6.038 -2.839 C37  NSH 68  
NSH C38  C38  C 0 1 Y N N 124.605 86.553 116.180 1.760  -4.980 -1.904 C38  NSH 69  
NSH C39  C39  C 0 1 N N N 125.926 87.143 116.564 0.497  -4.526 -1.220 C39  NSH 70  
NSH C40  C40  C 0 1 Y N N 121.193 86.494 114.610 3.628  -7.077 -4.138 C40  NSH 71  
NSH C41  C41  C 0 1 Y N N 121.166 87.573 113.707 2.700  -7.950 -4.664 C41  NSH 72  
NSH C42  C42  C 0 1 Y N N 122.438 88.377 113.542 1.363  -7.874 -4.289 C42  NSH 73  
NSH C43  C43  C 0 1 Y N N 123.558 88.172 114.144 0.945  -6.931 -3.395 C43  NSH 74  
NSH C44  C44  C 0 1 N N N 124.738 88.773 113.854 -0.512 -6.850 -3.018 C44  NSH 75  
NSH C45  C45  C 0 1 Y N N 121.317 74.337 119.284 4.522  4.895  -0.277 C45  NSH 76  
NSH C46  C46  C 0 1 Y N N 122.276 72.128 119.772 6.880  5.525  -0.640 C46  NSH 77  
NSH C47  C47  C 0 1 Y N N 120.969 72.348 120.226 6.658  4.321  -0.040 C47  NSH 78  
NSH C48  C48  C 0 1 N N N 120.295 71.334 121.016 7.754  3.430  0.377  C48  NSH 79  
NSH C49  C49  C 0 1 N N N 118.165 71.062 122.290 8.515  1.450  1.457  C49  NSH 80  
NSH C50  C50  C 0 1 N N N 118.122 69.720 122.673 8.519  1.072  2.738  C50  NSH 81  
NSH C51  C51  C 0 1 N N N 117.061 72.110 122.775 9.605  1.024  0.559  C51  NSH 82  
NSH HO1  HO1  H 0 1 N N N 118.786 75.362 120.380 2.930  6.852  -2.157 HO1  NSH 83  
NSH HO3  HO3  H 0 1 N N N 124.186 84.627 112.629 -9.103 5.455  -1.798 HO3  NSH 84  
NSH HO6  HO6  H 0 1 N N N 128.331 86.939 110.589 -0.283 -5.023 0.786  HO6  NSH 85  
NSH HN3  HN3  H 0 1 N N N 121.871 80.490 114.369 -5.825 6.344  -2.419 HN3  NSH 86  
NSH HN4  HN4  H 0 1 N N N 123.429 82.250 110.712 -6.551 2.702  0.532  HN4  NSH 87  
NSH HN6  HN6  H 0 1 N N N 126.833 83.421 112.497 -5.247 -3.892 2.709  HN6  NSH 88  
NSH HN8  HN8  H 0 1 N N N 125.892 82.158 116.427 1.867  -2.607 3.486  HN8  NSH 89  
NSH HN10 HN10 H 0 0 N N N 122.022 84.473 116.359 4.850  -4.946 -2.595 HN10 NSH 90  
NSH HN12 HN12 H 0 0 N N N 118.865 72.720 121.386 6.555  1.955  1.050  HN12 NSH 91  
NSH HN13 HN13 H 0 0 N N N 116.177 70.592 123.811 11.322 -0.026 0.441  HN13 NSH 92  
NSH HN1A HN1A H 0 0 N N N 115.168 72.032 123.765 10.608 -0.020 1.962  HN1A NSH 93  
NSH H3   H3   H 0 1 N N N 118.598 78.021 118.753 0.210  6.413  -0.968 H3   NSH 94  
NSH H7   H7   H 0 1 N N N 118.981 82.796 117.008 -4.612 3.679  -0.001 H7   NSH 95  
NSH H10  H10  H 0 1 N N N 121.680 82.640 112.484 -5.512 5.074  0.222  H10  NSH 96  
NSH H11  H11  H 0 1 N N N 122.923 83.588 114.190 -7.950 4.859  0.207  H11  NSH 97  
NSH H12  H12  H 0 1 N N N 125.515 82.138 113.423 -8.567 7.234  -0.145 H12  NSH 98  
NSH H12A H12A H 0 0 N N N 125.090 82.952 114.967 -6.999 7.098  0.687  H12A NSH 99  
NSH H12B H12B H 0 0 N N N 124.425 81.325 114.596 -7.056 7.493  -1.048 H12B NSH 100 
NSH H15  H15  H 0 1 N N N 124.705 78.766 109.053 -5.647 0.290  -2.571 H15  NSH 101 
NSH H16  H16  H 0 1 N N N 122.078 78.768 110.620 -3.957 2.784  -1.811 H16  NSH 102 
NSH H16A H16A H 0 0 N N N 121.807 79.624 109.064 -3.255 1.398  -2.681 H16A NSH 103 
NSH H16B H16B H 0 0 N N N 122.351 77.912 109.065 -4.494 2.407  -3.465 H16B NSH 104 
NSH H18  H18  H 0 1 N N N 128.972 81.700 108.810 -6.149 -2.028 2.977  H18  NSH 105 
NSH H21  H21  H 0 1 N N N 129.456 84.639 112.829 -4.076 -5.935 2.681  H21  NSH 106 
NSH H22  H22  H 0 1 N N N 126.707 85.499 113.931 -4.061 -6.629 0.505  H22  NSH 107 
NSH H22A H22A H 0 0 N N N 128.304 86.370 114.173 -3.865 -4.966 -0.097 H22A NSH 108 
NSH H23  H23  H 0 1 N N N 126.931 85.903 111.529 -1.709 -6.876 0.879  H23  NSH 109 
NSH H26  H26  H 0 1 N N N 130.529 82.311 117.289 0.716  -4.255 4.246  H26  NSH 110 
NSH H29  H29  H 0 1 N N N 126.109 80.402 118.952 3.056  -0.635 3.037  H29  NSH 111 
NSH H32  H32  H 0 1 N N N 123.500 77.026 115.809 -1.209 2.619  1.791  H32  NSH 112 
NSH H33  H33  H 0 1 N N N 125.410 82.701 119.395 4.017  -1.725 1.241  H33  NSH 113 
NSH H33A H33A H 0 0 N N N 124.054 81.463 119.650 3.167  -0.432 0.364  H33A NSH 114 
NSH H39  H39  H 0 1 N N N 126.539 87.288 115.663 -0.219 -4.185 -1.968 H39  NSH 115 
NSH H39A H39A H 0 0 N N N 125.765 88.113 117.057 0.068  -5.356 -0.659 H39A NSH 116 
NSH H39B H39B H 0 0 N N N 126.445 86.462 117.255 0.727  -3.707 -0.538 H39B NSH 117 
NSH H40  H40  H 0 1 N N N 120.338 85.862 114.797 4.663  -7.141 -4.439 H40  NSH 118 
NSH H41  H41  H 0 1 N N N 120.272 87.818 113.153 3.014  -8.700 -5.375 H41  NSH 119 
NSH H42  H42  H 0 1 N N N 122.403 89.206 112.850 0.650  -8.568 -4.709 H42  NSH 120 
NSH H44  H44  H 0 1 N N N 125.154 89.260 114.748 -1.018 -7.764 -3.328 H44  NSH 121 
NSH H44A H44A H 0 0 N N N 124.611 89.556 113.092 -0.969 -5.997 -3.519 H44A NSH 122 
NSH H46  H46  H 0 1 N N N 122.876 71.246 119.943 7.849  5.943  -0.868 H46  NSH 123 
NSH H50  H50  H 0 1 N N N 117.239 69.498 123.254 9.360  0.526  3.137  H50  NSH 124 
NSH H50A H50A H 0 0 N N N 118.879 68.993 122.419 7.681  1.314  3.375  H50A NSH 125 
# 
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 
NSH S1  C45  SING Y N 1   
NSH S1  C46  SING Y N 2   
NSH S2  C6   SING Y N 3   
NSH S2  C7   SING Y N 4   
NSH S3  C30  SING Y N 5   
NSH S3  C32  SING Y N 6   
NSH S4  C17  SING Y N 7   
NSH S4  C18  SING Y N 8   
NSH S5  C25  SING Y N 9   
NSH S5  C26  SING Y N 10  
NSH S6  C33  SING N N 11  
NSH S6  C34  SING N N 12  
NSH O1  C2   SING N N 13  
NSH O2  C9   DOUB N N 14  
NSH O3  C11  SING N N 15  
NSH O4  C13  DOUB N N 16  
NSH O5  C20  DOUB N N 17  
NSH O6  C23  SING N N 18  
NSH O7  C24  DOUB N N 19  
NSH O8  C24  SING N N 20  
NSH O8  C44  SING N N 21  
NSH O9  C28  DOUB N N 22  
NSH O10 C34  DOUB N N 23  
NSH O11 C48  DOUB N N 24  
NSH O12 C51  DOUB N N 25  
NSH N1  C1   DOUB N N 26  
NSH N1  C5   SING N N 27  
NSH N2  C6   DOUB N N 28  
NSH N2  C8   SING Y N 29  
NSH N3  C9   SING Y N 30  
NSH N3  C10  SING Y N 31  
NSH N4  C13  SING Y N 32  
NSH N4  C14  SING N N 33  
NSH N5  C17  DOUB N N 34  
NSH N5  C19  SING N N 35  
NSH N6  C20  SING N N 36  
NSH N6  C21  SING N N 37  
NSH N7  C25  DOUB N N 38  
NSH N7  C27  SING Y N 39  
NSH N8  C28  SING Y N 40  
NSH N8  C29  SING N N 41  
NSH N9  C30  DOUB N N 42  
NSH N9  C31  SING N N 43  
NSH N10 C35  SING Y N 44  
NSH N10 C36  SING Y N 45  
NSH N11 C45  DOUB N N 46  
NSH N11 C47  SING N N 47  
NSH N12 C48  SING N N 48  
NSH N12 C49  SING Y N 49  
NSH N13 C51  SING Y N 50  
NSH C1  C2   SING Y N 51  
NSH C1  C45  SING Y N 52  
NSH C2  C3   DOUB N N 53  
NSH C3  C4   SING Y N 54  
NSH C4  C5   DOUB Y N 55  
NSH C4  C6   SING N N 56  
NSH C5  C31  SING N N 57  
NSH C7  C8   DOUB N N 58  
NSH C8  C9   SING N N 59  
NSH C10 C11  SING N N 60  
NSH C10 C13  SING N N 61  
NSH C11 C12  SING Y N 62  
NSH C14 C15  DOUB N N 63  
NSH C14 C17  SING Y N 64  
NSH C15 C16  SING Y N 65  
NSH C18 C19  DOUB N N 66  
NSH C19 C20  SING Y N 67  
NSH C21 C22  SING N N 68  
NSH C21 C25  SING N N 69  
NSH C22 C23  SING Y N 70  
NSH C23 C24  SING N N 71  
NSH C26 C27  DOUB N N 72  
NSH C27 C28  SING N N 73  
NSH C29 C30  SING N N 74  
NSH C29 C33  SING N N 75  
NSH C31 C32  DOUB N N 76  
NSH C34 C35  SING N N 77  
NSH C35 C38  DOUB N N 78  
NSH C36 C37  DOUB N N 79  
NSH C36 C40  SING N N 80  
NSH C37 C38  SING N Z 81  
NSH C37 C43  SING N N 82  
NSH C38 C39  SING N N 83  
NSH C40 C41  DOUB N N 84  
NSH C41 C42  SING N N 85  
NSH C42 C43  DOUB N N 86  
NSH C43 C44  SING N N 87  
NSH C46 C47  DOUB Y N 88  
NSH C47 C48  SING N N 89  
NSH C49 C50  DOUB N N 90  
NSH C49 C51  SING N N 91  
NSH O1  HO1  SING N N 92  
NSH O3  HO3  SING N N 93  
NSH O6  HO6  SING N N 94  
NSH N3  HN3  SING N N 95  
NSH N4  HN4  SING N N 96  
NSH N6  HN6  SING N N 97  
NSH N8  HN8  SING N N 98  
NSH N10 HN10 SING Y N 99  
NSH N12 HN12 SING N N 100 
NSH N13 HN13 SING N N 101 
NSH N13 HN1A SING N N 102 
NSH C3  H3   SING N N 103 
NSH C7  H7   SING N N 104 
NSH C10 H10  SING Y N 105 
NSH C11 H11  SING N N 106 
NSH C12 H12  SING N N 107 
NSH C12 H12A SING N N 108 
NSH C12 H12B SING N N 109 
NSH C15 H15  SING Y N 110 
NSH C16 H16  SING Y N 111 
NSH C16 H16A SING Y N 112 
NSH C16 H16B SING Y N 113 
NSH C18 H18  SING Y N 114 
NSH C21 H21  SING N N 115 
NSH C22 H22  SING N N 116 
NSH C22 H22A SING N N 117 
NSH C23 H23  SING N N 118 
NSH C26 H26  SING Y N 119 
NSH C29 H29  SING N N 120 
NSH C32 H32  SING Y N 121 
NSH C33 H33  SING N N 122 
NSH C33 H33A SING Y N 123 
NSH C39 H39  SING N N 124 
NSH C39 H39A SING N N 125 
NSH C39 H39B SING N N 126 
NSH C40 H40  SING N N 127 
NSH C41 H41  SING Y N 128 
NSH C42 H42  SING N N 129 
NSH C44 H44  SING N N 130 
NSH C44 H44A SING N N 131 
NSH C46 H46  SING N N 132 
NSH C50 H50  SING N N 133 
NSH C50 H50A SING N N 134 
# 
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 
NSH SMILES           ACDLabs              10.04 O=C(N)\C(=C)NC(=O)c1nc(sc1)c%10nc4c(c9nc(C(=O)NC(C(=O)N\C(=C/C)c2scc(n2)C(=O)NC8c3scc(n3)C(=O)NC(c5nc4cs5)CSC(=O)c7c(c6c(cccc6n7)COC(=O)C(O)C8)C)C(O)C)cs9)cc%10O 
NSH InChI            InChI                1.02b 
;InChI=1/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-/t20-,25+,31+,33+,36+/m1/s1/f/h53,55-57,64H,52H2
;
NSH InChIKey         InChI                1.02b OQAOHXRUMXWDLQ-AZCNURKZDK 
NSH SMILES_CANONICAL CACTVS               3.341 C\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)c3cc(O)c(nc3c4csc(n4)[C@@H]5CSC(=O)c6[nH]c7cccc(COC(=O)[C@@H](O)C[C@H](NC(=O)c8csc1n8)c9scc(n9)C(=O)N5)c7c6C)c%10scc(n%10)C(=O)NC(=C)C(N)=O)[C@@H](C)O 
NSH SMILES           CACTVS               3.341 CC=C1NC(=O)[CH](NC(=O)c2csc(n2)c3cc(O)c(nc3c4csc(n4)[CH]5CSC(=O)c6[nH]c7cccc(COC(=O)[CH](O)C[CH](NC(=O)c8csc1n8)c9scc(n9)C(=O)N5)c7c6C)c%10scc(n%10)C(=O)NC(=C)C(N)=O)[CH](C)O 
NSH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C=C/1\c2nc(cs2)C(=O)N[C@H]3C[C@@H](C(=O)OCc4cccc5c4c(c([nH]5)C(=O)SC[C@@H](c6nc(cs6)-c7c(cc(c(n7)c8nc(cs8)C(=O)NC(=C)C(=O)N)O)-c9nc(cs9)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)NC(=O)c1csc3n1)C)O 
NSH SMILES           "OpenEye OEToolkits" 1.5.0 CC=C1c2nc(cs2)C(=O)NC3CC(C(=O)OCc4cccc5c4c(c([nH]5)C(=O)SCC(c6nc(cs6)-c7c(cc(c(n7)c8nc(cs8)C(=O)NC(=C)C(=O)N)O)-c9nc(cs9)C(=O)NC(C(=O)N1)C(C)O)NC(=O)c1csc3n1)C)O 
# 
_pdbx_chem_comp_identifier.comp_id           NSH 
_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-(1-carbamoylethenyl)-2-[(1S,18S,21Z,28S,30S)-21-ethylidene-9,30-dihydroxy-18-[(1R)-1-hydroxyethyl]-40-methyl-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decaazanonacyclo[26.16.6.1~2,5~.1~12,15~.1~22,25~.1~38,41~.1~47,50~.0~6,11~.0~34,39~]pentapentaconta-2(55),4,6,8,10,12(54),14,22(53),24,34,36,38,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide (non-preferred name)
;
# 
