data_NS1
# 
_chem_comp.id                                    NS1 
_chem_comp.name                                  DIHYDRO-NEUROSPORENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H62" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        542.920 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NS1 
_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        1PRC 
_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 
NS1 C1   C1   C 0 1 N N N 127.662 44.776 -9.144  6.606  0.461  -8.387  C1   NS1 1   
NS1 CM1  CM1  C 0 1 N N N 128.813 44.465 -10.120 8.051  0.484  -8.890  CM1  NS1 2   
NS1 CM2  CM2  C 0 1 N N N 126.267 45.126 -9.694  6.014  1.870  -8.473  CM2  NS1 3   
NS1 C2   C2   C 0 1 N N N 127.875 44.741 -7.829  5.780  -0.492 -9.252  C2   NS1 4   
NS1 C3   C3   C 0 1 N N N 126.726 45.053 -6.848  4.335  -0.515 -8.749  C3   NS1 5   
NS1 C4   C4   C 0 1 N N N 127.209 44.920 -5.388  3.509  -1.469 -9.614  C4   NS1 6   
NS1 C5   C5   C 0 1 N N N 126.058 45.286 -4.430  2.086  -1.492 -9.119  C5   NS1 7   
NS1 C6   C6   C 0 1 N N N 124.666 45.616 -4.998  1.670  -2.488 -8.067  C6   NS1 8   
NS1 C7   C7   C 0 1 N N N 126.249 45.319 -3.114  1.211  -0.646 -9.603  C7   NS1 9   
NS1 C8   C8   C 0 1 N N N 125.074 45.701 -2.191  -0.180 -0.590 -9.027  C8   NS1 10  
NS1 C9   C9   C 0 1 N N N 125.473 45.462 -0.726  -0.494 0.842  -8.590  C9   NS1 11  
NS1 C10  C10  C 0 1 N N N 124.450 46.038 0.262   -1.885 0.898  -8.014  C10  NS1 12  
NS1 C11  C11  C 0 1 N N N 123.058 46.386 -0.200  -3.061 1.183  -8.912  C11  NS1 13  
NS1 C12  C12  C 0 1 N N N 124.803 46.253 1.588   -2.076 0.695  -6.707  C12  NS1 14  
NS1 C13  C13  C 0 1 N N N 124.140 47.166 2.393   -3.392 0.640  -6.183  C13  NS1 15  
NS1 C14  C14  C 0 1 N N N 124.613 47.365 3.675   -3.586 0.537  -4.842  C14  NS1 16  
NS1 C15  C15  C 0 1 N N N 124.011 48.326 4.455   -4.891 0.483  -4.322  C15  NS1 17  
NS1 C16  C16  C 0 1 N N N 122.888 49.137 3.812   -6.076 0.540  -5.252  C16  NS1 18  
NS1 C17  C17  C 0 1 N N N 124.495 48.681 5.724   -5.086 0.379  -2.976  C17  NS1 19  
NS1 C18  C18  C 0 1 N N N 125.249 47.816 6.529   -3.984 0.326  -2.110  C18  NS1 20  
NS1 C19  C19  C 0 1 N N N 125.877 48.343 7.681   -4.180 0.221  -0.752  C19  NS1 21  
NS1 C20  C20  C 0 1 N N N 126.672 47.564 8.514   -3.079 0.168  0.112   C20  NS1 22  
NS1 C21  C21  C 0 1 N N N 127.780 47.829 9.346   -3.276 0.063  1.471   C21  NS1 23  
NS1 C22  C22  C 0 1 N N N 128.187 49.299 9.637   -4.675 0.005  2.028   C22  NS1 24  
NS1 C23  C23  C 0 1 N N N 128.519 46.791 9.957   -2.175 0.010  2.335   C23  NS1 25  
NS1 C24  C24  C 0 1 N N N 129.871 47.010 10.345  -2.366 -0.210 3.680   C24  NS1 26  
NS1 C25  C25  C 0 1 N N N 130.750 45.937 10.642  -1.278 -0.152 4.562   C25  NS1 27  
NS1 C26  C26  C 0 1 N N N 132.143 46.072 10.902  -1.467 -0.371 5.896   C26  NS1 28  
NS1 C27  C27  C 0 1 N N N 132.797 47.462 10.775  -2.847 -0.676 6.420   C27  NS1 29  
NS1 C28  C28  C 0 1 N N N 132.883 44.962 11.380  -0.376 -0.313 6.780   C28  NS1 30  
NS1 C29  C29  C 0 1 N N N 134.281 44.924 11.524  -0.543 -0.640 8.088   C29  NS1 31  
NS1 C30  C30  C 0 1 N N N 134.973 43.763 11.975  0.576  -0.683 8.957   C30  NS1 32  
NS1 C31  C31  C 0 1 N N N 136.372 43.774 12.198  0.427  -1.099 10.218  C31  NS1 33  
NS1 C32  C32  C 0 1 N N N 137.183 45.026 11.835  -0.947 -1.401 10.755  C32  NS1 34  
NS1 C33  C33  C 0 1 N N N 137.145 42.569 12.790  1.635  -1.267 11.103  C33  NS1 35  
NS1 C34  C34  C 0 1 N N N 138.621 42.992 12.956  1.914  0.044  11.839  C34  NS1 36  
NS1 C35  C35  C 0 1 N N N 139.503 41.793 13.351  3.141  -0.125 12.738  C35  NS1 37  
NS1 C36  C36  C 0 1 N N N 140.954 42.260 13.590  3.420  1.186  13.474  C36  NS1 38  
NS1 CM3  CM3  C 0 1 N N N 141.527 42.887 12.304  4.646  1.016  14.373  CM3  NS1 39  
NS1 CM4  CM4  C 0 1 N N N 141.822 41.060 14.011  3.685  2.296  12.455  CM4  NS1 40  
NS1 H1   H1   H 0 1 N N N 127.414 45.000 -8.080  6.587  0.122  -7.352  H1   NS1 41  
NS1 HM11 1HM1 H 0 0 N N N 129.823 44.211 -9.721  8.639  1.164  -8.274  HM11 NS1 42  
NS1 HM12 2HM1 H 0 0 N N N 128.486 43.646 -10.803 8.473  -0.518 -8.829  HM12 NS1 43  
NS1 HM13 3HM1 H 0 0 N N N 128.916 45.318 -10.829 8.070  0.824  -9.926  HM13 NS1 44  
NS1 HM21 1HM2 H 0 0 N N N 125.434 45.351 -8.987  6.033  2.209  -9.509  HM21 NS1 45  
NS1 HM22 2HM2 H 0 0 N N N 126.370 45.979 -10.403 4.984  1.853  -8.115  HM22 NS1 46  
NS1 HM23 3HM2 H 0 0 N N N 125.940 44.307 -10.377 6.602  2.549  -7.857  HM23 NS1 47  
NS1 H21  1H2  H 0 1 N N N 128.298 43.743 -7.568  5.799  -0.152 -10.288 H21  NS1 48  
NS1 H22  2H2  H 0 1 N N N 128.730 45.415 -7.593  6.202  -1.495 -9.191  H22  NS1 49  
NS1 H31  1H3  H 0 1 N N N 126.273 46.052 -7.045  4.316  -0.854 -7.714  H31  NS1 50  
NS1 H32  2H3  H 0 1 N N N 125.828 44.421 -7.046  3.913  0.487  -8.811  H32  NS1 51  
NS1 H41  1H4  H 0 1 N N N 127.630 43.910 -5.174  3.528  -1.130 -10.650 H41  NS1 52  
NS1 H42  2H4  H 0 1 N N N 128.127 45.520 -5.191  3.931  -2.472 -9.553  H42  NS1 53  
NS1 H61  1H6  H 0 1 N N N 123.833 45.880 -4.305  0.820  -3.065 -8.430  H61  NS1 54  
NS1 H62  2H6  H 0 1 N N N 124.774 46.432 -5.749  2.501  -3.159 -7.854  H62  NS1 55  
NS1 H63  3H6  H 0 1 N N N 124.335 44.766 -5.640  1.388  -1.958 -7.157  H63  NS1 56  
NS1 H7   H7   H 0 1 N N N 127.278 45.056 -2.817  1.486  0.011  -10.414 H7   NS1 57  
NS1 H81  1H8  H 0 1 N N N 124.722 46.744 -2.366  -0.899 -0.904 -9.783  H81  NS1 58  
NS1 H82  2H8  H 0 1 N N N 124.133 45.167 -2.463  -0.244 -1.255 -8.166  H82  NS1 59  
NS1 H91  1H9  H 0 1 N N N 125.654 44.379 -0.530  0.225  1.156  -7.833  H91  NS1 60  
NS1 H92  2H9  H 0 1 N N N 126.495 45.854 -0.519  -0.430 1.507  -9.451  H92  NS1 61  
NS1 H111 1H11 H 0 0 N N N 122.314 46.804 0.517   -3.616 2.037  -8.524  H111 NS1 62  
NS1 H112 2H11 H 0 0 N N N 123.140 47.083 -1.065  -2.705 1.407  -9.917  H112 NS1 63  
NS1 H113 3H11 H 0 0 N N N 122.612 45.483 -0.679  -3.714 0.310  -8.944  H113 NS1 64  
NS1 H12  H12  H 0 1 N N N 125.640 45.677 2.017   -1.228 0.573  -6.050  H12  NS1 65  
NS1 H13  H13  H 0 1 N N N 123.260 47.719 2.023   -4.241 0.681  -6.849  H13  NS1 66  
NS1 H14  H14  H 0 1 N N N 125.453 46.768 4.067   -2.737 0.496  -4.175  H14  NS1 67  
NS1 H161 1H16 H 0 0 N N N 122.400 49.915 4.443   -6.997 0.485  -4.672  H161 NS1 68  
NS1 H162 2H16 H 0 0 N N N 123.258 49.601 2.868   -6.054 1.475  -5.812  H162 NS1 69  
NS1 H163 3H16 H 0 0 N N N 122.112 48.444 3.410   -6.034 -0.299 -5.946  H163 NS1 70  
NS1 H17  H17  H 0 1 N N N 124.271 49.690 6.108   -6.089 0.337  -2.576  H17  NS1 71  
NS1 H18  H18  H 0 1 N N N 125.345 46.749 6.263   -2.981 0.367  -2.509  H18  NS1 72  
NS1 H19  H19  H 0 1 N N N 125.741 49.406 7.940   -5.183 0.179  -0.353  H19  NS1 73  
NS1 H20  H20  H 0 1 N N N 126.355 46.507 8.515   -2.077 0.210  -0.286  H20  NS1 74  
NS1 H221 1H22 H 0 0 N N N 129.062 49.508 10.294  -4.633 0.020  3.117   H221 NS1 75  
NS1 H222 2H22 H 0 0 N N N 128.339 49.824 8.665   -5.242 0.866  1.674   H222 NS1 76  
NS1 H223 3H22 H 0 0 N N N 127.300 49.839 10.043  -5.161 -0.911 1.695   H223 NS1 77  
NS1 H23  H23  H 0 1 N N N 128.041 45.812 10.130  -1.176 0.143  1.947   H23  NS1 78  
NS1 H24  H24  H 0 1 N N N 130.249 48.043 10.417  -3.355 -0.429 4.056   H24  NS1 79  
NS1 H25  H25  H 0 1 N N N 130.318 44.922 10.673  -0.289 0.066  4.186   H25  NS1 80  
NS1 H271 1H27 H 0 0 N N N 133.888 47.567 10.978  -2.818 -0.727 7.509   H271 NS1 81  
NS1 H272 2H27 H 0 0 N N N 132.580 47.868 9.759   -3.535 0.110  6.111   H272 NS1 82  
NS1 H273 3H27 H 0 0 N N N 132.240 48.180 11.420  -3.185 -1.632 6.020   H273 NS1 83  
NS1 H28  H28  H 0 1 N N N 132.325 44.053 11.663  0.595  -0.008 6.419   H28  NS1 84  
NS1 H29  H29  H 0 1 N N N 134.853 45.833 11.275  -1.529 -0.867 8.466   H29  NS1 85  
NS1 H30  H30  H 0 1 N N N 134.411 42.831 12.156  1.549  -0.379 8.599   H30  NS1 86  
NS1 H321 1H32 H 0 0 N N N 138.284 45.034 12.010  -1.695 -1.130 10.010  H321 NS1 87  
NS1 H322 2H32 H 0 0 N N N 136.990 45.278 10.766  -1.025 -2.465 10.979  H322 NS1 88  
NS1 H323 3H32 H 0 0 N N N 136.732 45.904 12.352  -1.116 -0.825 11.665  H323 NS1 89  
NS1 H331 1H33 H 0 0 N N N 136.694 42.188 13.736  1.447  -2.058 11.829  H331 NS1 90  
NS1 H332 2H33 H 0 0 N N N 137.026 41.639 12.185  2.499  -1.532 10.493  H332 NS1 91  
NS1 H341 1H34 H 0 0 N N N 139.006 43.501 12.042  2.103  0.835  11.113  H341 NS1 92  
NS1 H342 2H34 H 0 0 N N N 138.727 43.834 13.678  1.051  0.310  12.449  H342 NS1 93  
NS1 H351 1H35 H 0 0 N N N 139.091 41.243 14.229  2.952  -0.916 13.464  H351 NS1 94  
NS1 H352 2H35 H 0 0 N N N 139.447 40.969 12.601  4.004  -0.390 12.128  H352 NS1 95  
NS1 H36  H36  H 0 1 N N N 140.959 43.025 14.401  2.557  1.451  14.084  H36  NS1 96  
NS1 HM31 1HM3 H 0 0 N N N 142.575 43.224 12.476  4.845  1.951  14.897  HM31 NS1 97  
NS1 HM32 2HM3 H 0 0 N N N 141.449 42.196 11.432  4.458  0.225  15.099  HM32 NS1 98  
NS1 HM33 3HM3 H 0 0 N N N 140.881 43.710 11.917  5.510  0.751  13.763  HM33 NS1 99  
NS1 HM41 1HM4 H 0 0 N N N 142.870 41.397 14.183  4.548  2.031  11.845  HM41 NS1 100 
NS1 HM42 2HM4 H 0 0 N N N 141.401 40.526 14.895  2.811  2.417  11.815  HM42 NS1 101 
NS1 HM43 3HM4 H 0 0 N N N 141.765 40.222 13.276  3.883  3.231  12.979  HM43 NS1 102 
# 
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 
NS1 C1  CM1  SING N N 1   
NS1 C1  CM2  SING N N 2   
NS1 C1  C2   SING N N 3   
NS1 C1  H1   SING N N 4   
NS1 CM1 HM11 SING N N 5   
NS1 CM1 HM12 SING N N 6   
NS1 CM1 HM13 SING N N 7   
NS1 CM2 HM21 SING N N 8   
NS1 CM2 HM22 SING N N 9   
NS1 CM2 HM23 SING N N 10  
NS1 C2  C3   SING N N 11  
NS1 C2  H21  SING N N 12  
NS1 C2  H22  SING N N 13  
NS1 C3  C4   SING N N 14  
NS1 C3  H31  SING N N 15  
NS1 C3  H32  SING N N 16  
NS1 C4  C5   SING N N 17  
NS1 C4  H41  SING N N 18  
NS1 C4  H42  SING N N 19  
NS1 C5  C6   SING N N 20  
NS1 C5  C7   DOUB N E 21  
NS1 C6  H61  SING N N 22  
NS1 C6  H62  SING N N 23  
NS1 C6  H63  SING N N 24  
NS1 C7  C8   SING N N 25  
NS1 C7  H7   SING N N 26  
NS1 C8  C9   SING N N 27  
NS1 C8  H81  SING N N 28  
NS1 C8  H82  SING N N 29  
NS1 C9  C10  SING N N 30  
NS1 C9  H91  SING N N 31  
NS1 C9  H92  SING N N 32  
NS1 C10 C11  SING N N 33  
NS1 C10 C12  DOUB N E 34  
NS1 C11 H111 SING N N 35  
NS1 C11 H112 SING N N 36  
NS1 C11 H113 SING N N 37  
NS1 C12 C13  SING N N 38  
NS1 C12 H12  SING N N 39  
NS1 C13 C14  DOUB N E 40  
NS1 C13 H13  SING N N 41  
NS1 C14 C15  SING N N 42  
NS1 C14 H14  SING N N 43  
NS1 C15 C16  SING N N 44  
NS1 C15 C17  DOUB N Z 45  
NS1 C16 H161 SING N N 46  
NS1 C16 H162 SING N N 47  
NS1 C16 H163 SING N N 48  
NS1 C17 C18  SING N N 49  
NS1 C17 H17  SING N N 50  
NS1 C18 C19  DOUB N E 51  
NS1 C18 H18  SING N N 52  
NS1 C19 C20  SING N N 53  
NS1 C19 H19  SING N N 54  
NS1 C20 C21  DOUB N E 55  
NS1 C20 H20  SING N N 56  
NS1 C21 C22  SING N N 57  
NS1 C21 C23  SING N N 58  
NS1 C22 H221 SING N N 59  
NS1 C22 H222 SING N N 60  
NS1 C22 H223 SING N N 61  
NS1 C23 C24  DOUB N E 62  
NS1 C23 H23  SING N N 63  
NS1 C24 C25  SING N N 64  
NS1 C24 H24  SING N N 65  
NS1 C25 C26  DOUB N E 66  
NS1 C25 H25  SING N N 67  
NS1 C26 C27  SING N N 68  
NS1 C26 C28  SING N N 69  
NS1 C27 H271 SING N N 70  
NS1 C27 H272 SING N N 71  
NS1 C27 H273 SING N N 72  
NS1 C28 C29  DOUB N E 73  
NS1 C28 H28  SING N N 74  
NS1 C29 C30  SING N N 75  
NS1 C29 H29  SING N N 76  
NS1 C30 C31  DOUB N E 77  
NS1 C30 H30  SING N N 78  
NS1 C31 C32  SING N N 79  
NS1 C31 C33  SING N N 80  
NS1 C32 H321 SING N N 81  
NS1 C32 H322 SING N N 82  
NS1 C32 H323 SING N N 83  
NS1 C33 C34  SING N N 84  
NS1 C33 H331 SING N N 85  
NS1 C33 H332 SING N N 86  
NS1 C34 C35  SING N N 87  
NS1 C34 H341 SING N N 88  
NS1 C34 H342 SING N N 89  
NS1 C35 C36  SING N N 90  
NS1 C35 H351 SING N N 91  
NS1 C35 H352 SING N N 92  
NS1 C36 CM3  SING N N 93  
NS1 C36 CM4  SING N N 94  
NS1 C36 H36  SING N N 95  
NS1 CM3 HM31 SING N N 96  
NS1 CM3 HM32 SING N N 97  
NS1 CM3 HM33 SING N N 98  
NS1 CM4 HM41 SING N N 99  
NS1 CM4 HM42 SING N N 100 
NS1 CM4 HM43 SING N N 101 
# 
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 
NS1 SMILES           ACDLabs              10.04 C(=C/C=C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(/C)CCCC(C)C)C)C)C)(\CC/C=C(/CCCC(C)C)C)C 
NS1 InChI            InChI                1.02b 
;InChI=1/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,21-22,25-31,33-34H,13-14,18-20,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22-,37-27+,38-28+,39-29+,40-30+
;
NS1 InChIKey         InChI                1.02b ZUVSYPZUKWNXBN-HFHFAFRXBL 
NS1 SMILES_CANONICAL CACTVS               3.341 CC(C)CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)C 
NS1 SMILES           CACTVS               3.341 CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)C 
NS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)CCC/C(=C/CCC(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)C)C)C)/C 
NS1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)C)C)C)C 
# 
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 
NS1 "SYSTEMATIC NAME" ACDLabs              10.04 "(13cis)-1,1',2,2',7,8-hexahydro-psi,psi-carotene"                                                          
NS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6E,8E,10E,14E,16E,20E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaene 
# 
