data_NS5
# 
_chem_comp.id                                    NS5 
_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                     NS5 
_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        3PRC 
_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 
NS5 C1   C1   C 0 1 N N N 127.035 52.900 -5.145 6.385  0.112  -9.339  C1   NS5 1   
NS5 CM1  CM1  C 0 1 N N N 127.570 52.442 -6.495 7.724  0.078  -10.079 CM1  NS5 2   
NS5 CM2  CM2  C 0 1 N N N 126.467 54.308 -5.238 5.918  1.562  -9.198  CM2  NS5 3   
NS5 C2   C2   C 0 1 N N N 125.987 51.924 -4.602 5.345  -0.683 -10.130 C2   NS5 4   
NS5 C3   C3   C 0 1 N N N 126.541 50.557 -4.223 4.006  -0.649 -9.391  C3   NS5 5   
NS5 C4   C4   C 0 1 N N N 125.479 49.684 -3.559 2.966  -1.445 -10.181 C4   NS5 6   
NS5 C5   C5   C 0 1 N N N 126.007 48.367 -3.076 1.648  -1.412 -9.453  C5   NS5 7   
NS5 C6   C6   C 0 1 N N N 127.390 48.410 -2.519 1.320  -2.475 -8.437  C6   NS5 8   
NS5 C7   C7   C 0 1 N N N 125.164 47.355 -2.792 0.786  -0.457 -9.703  C7   NS5 9   
NS5 C8   C8   C 0 1 N N N 125.598 45.946 -2.540 -0.481 -0.356 -8.893  C8   NS5 10  
NS5 C9   C9   C 0 1 N N N 124.770 45.248 -1.442 -0.587 1.043  -8.285  C9   NS5 11  
NS5 C10  C10  C 0 1 N N N 125.028 45.807 -0.048 -1.854 1.145  -7.476  C10  NS5 12  
NS5 C11  C11  C 0 1 N N N 126.453 45.861 0.371  -3.130 1.607  -8.130  C11  NS5 13  
NS5 C12  C12  C 0 1 N N N 124.008 45.938 0.827  -1.845 0.825  -6.178  C12  NS5 14  
NS5 C13  C13  C 0 1 N N N 123.911 46.844 1.968  -3.057 0.816  -5.442  C13  NS5 15  
NS5 C14  C14  C 0 1 N N N 124.566 46.741 3.138  -3.037 0.592  -4.102  C14  NS5 16  
NS5 C15  C15  C 0 1 N N N 124.414 47.660 4.258  -4.239 0.583  -3.373  C15  NS5 17  
NS5 C16  C16  C 0 1 N N N 123.380 48.708 4.055  -5.550 0.823  -4.077  C16  NS5 18  
NS5 C17  C17  C 0 1 N N N 125.140 47.530 5.388  -4.218 0.358  -2.027  C17  NS5 19  
NS5 C18  C18  C 0 1 N N N 125.152 48.436 6.486  -5.422 0.249  -1.316  C18  NS5 20  
NS5 C19  C19  C 0 1 N N N 125.838 48.403 7.649  -5.403 0.127  0.054   C19  NS5 21  
NS5 C20  C20  C 0 1 N N N 126.817 47.448 8.100  -4.181 0.112  0.739   C20  NS5 22  
NS5 C21  C21  C 0 1 N N N 127.641 47.661 9.159  -4.162 -0.008 2.110   C21  NS5 23  
NS5 C22  C22  C 0 1 N N N 127.909 49.004 9.708  -5.456 -0.126 2.874   C22  NS5 24  
NS5 C23  C23  C 0 1 N N N 128.519 46.600 9.673  -2.940 -0.023 2.795   C23  NS5 25  
NS5 C24  C24  C 0 1 N N N 129.775 46.799 10.099 -2.914 -0.259 4.151   C24  NS5 26  
NS5 C25  C25  C 0 1 N N N 130.675 45.783 10.545 -1.687 -0.377 4.819   C25  NS5 27  
NS5 C26  C26  C 0 1 N N N 132.003 45.905 10.780 -1.661 -0.610 6.163   C26  NS5 28  
NS5 C27  C27  C 0 1 N N N 132.800 47.137 10.416 -2.952 -0.741 6.930   C27  NS5 29  
NS5 C28  C28  C 0 1 N N N 132.754 44.811 11.463 -0.430 -0.729 6.832   C28  NS5 30  
NS5 C29  C29  C 0 1 N N N 134.082 44.845 11.693 -0.402 -0.849 8.185   C29  NS5 31  
NS5 C30  C30  C 0 1 N N N 134.863 43.860 12.398 0.827  -1.082 8.851   C30  NS5 32  
NS5 C31  C31  C 0 1 N N N 136.175 43.911 12.708 0.871  -1.103 10.186  C31  NS5 33  
NS5 C32  C32  C 0 1 N N N 137.128 44.872 12.112 -0.403 -1.009 10.984  C32  NS5 34  
NS5 C33  C33  C 0 1 N N N 136.721 43.054 13.808 2.196  -1.220 10.895  C33  NS5 35  
NS5 C34  C34  C 0 1 N N N 137.635 41.939 13.272 2.762  0.177  11.153  C34  NS5 36  
NS5 C35  C35  C 0 1 N N N 138.170 40.991 14.370 4.107  0.058  11.872  C35  NS5 37  
NS5 C36  C36  C 0 1 N N N 138.632 39.716 14.173 4.672  1.456  12.131  C36  NS5 38  
NS5 CM3  CM3  C 0 1 N N N 138.624 39.032 12.825 6.018  1.338  12.850  CM3  NS5 39  
NS5 CM4  CM4  C 0 1 N N N 139.019 38.796 15.316 4.869  2.181  10.798  CM4  NS5 40  
NS5 H1   H1   H 0 1 N N N 127.888 52.915 -4.428 6.505  -0.328 -8.350  H1   NS5 41  
NS5 HM11 1HM1 H 0 0 N N N 127.986 51.409 -6.426 8.465  0.645  -9.516  HM11 NS5 42  
NS5 HM12 2HM1 H 0 0 N N N 126.796 52.522 -7.294 8.057  -0.954 -10.180 HM12 NS5 43  
NS5 HM13 3HM1 H 0 0 N N N 128.315 53.160 -6.908 7.604  0.519  -11.069 HM13 NS5 44  
NS5 HM21 1HM2 H 0 0 N N N 126.075 54.643 -4.249 5.798  2.003  -10.188 HM21 NS5 45  
NS5 HM22 2HM2 H 0 0 N N N 127.212 55.026 -5.651 4.964  1.587  -8.671  HM22 NS5 46  
NS5 HM23 3HM2 H 0 0 N N N 125.693 54.388 -6.037 6.659  2.129  -8.635  HM23 NS5 47  
NS5 H21  1H2  H 0 1 N N N 125.442 52.376 -3.740 5.225  -0.242 -11.120 H21  NS5 48  
NS5 H22  2H2  H 0 1 N N N 125.144 51.816 -5.323 5.678  -1.716 -10.231 H22  NS5 49  
NS5 H31  1H3  H 0 1 N N N 126.997 50.044 -5.101 4.126  -1.090 -8.401  H31  NS5 50  
NS5 H32  2H3  H 0 1 N N N 127.450 50.649 -3.584 3.673  0.383  -9.290  H32  NS5 51  
NS5 H41  1H4  H 0 1 N N N 124.975 50.235 -2.731 2.846  -1.004 -11.171 H41  NS5 52  
NS5 H42  2H4  H 0 1 N N N 124.608 49.535 -4.239 3.299  -2.478 -10.282 H42  NS5 53  
NS5 H61  1H6  H 0 1 N N N 127.782 47.430 -2.159 0.373  -2.948 -8.697  H61  NS5 54  
NS5 H62  2H6  H 0 1 N N N 128.090 48.857 -3.262 2.111  -3.226 -8.429  H62  NS5 55  
NS5 H63  3H6  H 0 1 N N N 127.455 49.172 -1.707 1.241  -2.022 -7.449  H63  NS5 56  
NS5 H7   H7   H 0 1 N N N 124.111 47.682 -2.765 0.983  0.256  -10.488 H7   NS5 57  
NS5 H81  1H8  H 0 1 N N N 125.589 45.351 -3.483 -1.340 -0.537 -9.539  H81  NS5 58  
NS5 H82  2H8  H 0 1 N N N 126.687 45.900 -2.306 -0.463 -1.098 -8.095  H82  NS5 59  
NS5 H91  1H9  H 0 1 N N N 123.682 45.277 -1.686 0.272  1.225  -7.639  H91  NS5 60  
NS5 H92  2H9  H 0 1 N N N 124.932 44.145 -1.463 -0.605 1.786  -9.083  H92  NS5 61  
NS5 H111 1H11 H 0 0 N N N 126.641 46.270 1.391  -3.534 2.457  -7.579  H111 NS5 62  
NS5 H112 2H11 H 0 0 N N N 126.916 44.851 0.274  -2.925 1.905  -9.158  H112 NS5 63  
NS5 H113 3H11 H 0 0 N N N 127.049 46.426 -0.382 -3.856 0.794  -8.125  H113 NS5 64  
NS5 H12  H12  H 0 1 N N N 123.183 45.245 0.589  -0.916 0.573  -5.690  H12  NS5 65  
NS5 H13  H13  H 0 1 N N N 123.252 47.728 1.942  -3.997 0.988  -5.947  H13  NS5 66  
NS5 H14  H14  H 0 1 N N N 125.249 45.876 3.180  -2.098 0.420  -3.598  H14  NS5 67  
NS5 H161 1H16 H 0 0 N N N 123.263 49.411 4.912  -5.509 0.390  -5.076  H161 NS5 68  
NS5 H162 2H16 H 0 0 N N N 123.576 49.271 3.113  -6.356 0.356  -3.511  H162 NS5 69  
NS5 H163 3H16 H 0 0 N N N 122.399 48.242 3.797  -5.731 1.895  -4.152  H163 NS5 70  
NS5 H17  H17  H 0 1 N N N 125.765 46.622 5.416  -3.275 0.263  -1.510  H17  NS5 71  
NS5 H18  H18  H 0 1 N N N 124.509 49.330 6.424  -6.364 0.260  -1.844  H18  NS5 72  
NS5 H19  H19  H 0 1 N N N 125.568 49.249 8.302  -6.330 0.043  0.601   H19  NS5 73  
NS5 H20  H20  H 0 1 N N N 126.946 46.476 7.594  -3.254 0.196  0.191   H20  NS5 74  
NS5 H221 1H22 H 0 0 N N N 128.585 49.178 10.577 -5.248 -0.117 3.944   H221 NS5 75  
NS5 H222 2H22 H 0 0 N N N 128.271 49.642 8.868  -6.103 0.714  2.623   H222 NS5 76  
NS5 H223 3H22 H 0 0 N N N 126.924 49.468 9.951  -5.952 -1.059 2.608   H223 NS5 77  
NS5 H23  H23  H 0 1 N N N 128.202 45.545 9.746  -2.019 0.149  2.259   H23  NS5 78  
NS5 H24  H24  H 0 1 N N N 130.085 47.857 10.081 -3.839 -0.353 4.701   H24  NS5 79  
NS5 H25  H25  H 0 1 N N N 130.292 44.765 10.733 -0.762 -0.283 4.269   H25  NS5 80  
NS5 H271 1H27 H 0 0 N N N 133.893 47.237 10.609 -2.734 -0.837 7.993   H271 NS5 81  
NS5 H272 2H27 H 0 0 N N N 132.636 47.329 9.330  -3.565 0.143  6.763   H272 NS5 82  
NS5 H273 3H27 H 0 0 N N N 132.297 48.010 10.892 -3.489 -1.626 6.588   H273 NS5 83  
NS5 H28  H28  H 0 1 N N N 132.281 43.886 11.834 0.491  -0.724 6.271   H28  NS5 84  
NS5 H29  H29  H 0 1 N N N 134.564 45.744 11.274 -1.316 -0.768 8.754   H29  NS5 85  
NS5 H30  H30  H 0 1 N N N 134.386 42.930 12.752 1.729  -1.243 8.278   H30  NS5 86  
NS5 H321 1H32 H 0 0 N N N 138.212 44.914 12.368 -1.257 -1.031 10.307  H321 NS5 87  
NS5 H322 2H32 H 0 0 N N N 137.057 44.759 11.005 -0.463 -1.852 11.672  H322 NS5 88  
NS5 H323 3H32 H 0 0 N N N 136.711 45.892 12.280 -0.411 -0.077 11.549  H323 NS5 89  
NS5 H331 1H33 H 0 0 N N N 137.242 43.668 14.578 2.056  -1.736 11.844  H331 NS5 90  
NS5 H332 2H33 H 0 0 N N N 135.902 42.636 14.439 2.892  -1.784 10.273  H332 NS5 91  
NS5 H341 1H34 H 0 0 N N N 137.120 41.360 12.469 2.902  0.694  10.203  H341 NS5 92  
NS5 H342 2H34 H 0 0 N N N 138.476 42.370 12.681 2.066  0.741  11.774  H342 NS5 93  
NS5 H351 1H35 H 0 0 N N N 138.983 41.543 14.896 3.967  -0.457 12.822  H351 NS5 94  
NS5 H352 2H35 H 0 0 N N N 137.370 40.921 15.144 4.803  -0.505 11.251  H352 NS5 95  
NS5 H36  H36  H 0 1 N N N 139.259 40.637 14.135 3.977  2.021  12.752  H36  NS5 96  
NS5 HM31 1HM3 H 0 0 N N N 138.999 37.994 12.664 6.420  2.333  13.034  HM31 NS5 97  
NS5 HM32 2HM3 H 0 0 N N N 137.578 39.069 12.439 5.877  0.821  13.799  HM32 NS5 98  
NS5 HM33 3HM3 H 0 0 N N N 139.166 39.695 12.112 6.713  0.773  12.229  HM33 NS5 99  
NS5 HM41 1HM4 H 0 0 N N N 139.394 37.758 15.155 5.565  1.617  10.176  HM41 NS5 100 
NS5 HM42 2HM4 H 0 0 N N N 139.773 39.333 15.937 3.911  2.266  10.285  HM42 NS5 101 
NS5 HM43 3HM4 H 0 0 N N N 138.144 38.732 16.005 5.272  3.177  10.982  HM43 NS5 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 
NS5 C1  CM1  SING N N 1   
NS5 C1  CM2  SING N N 2   
NS5 C1  C2   SING N N 3   
NS5 C1  H1   SING N N 4   
NS5 CM1 HM11 SING N N 5   
NS5 CM1 HM12 SING N N 6   
NS5 CM1 HM13 SING N N 7   
NS5 CM2 HM21 SING N N 8   
NS5 CM2 HM22 SING N N 9   
NS5 CM2 HM23 SING N N 10  
NS5 C2  C3   SING N N 11  
NS5 C2  H21  SING N N 12  
NS5 C2  H22  SING N N 13  
NS5 C3  C4   SING N N 14  
NS5 C3  H31  SING N N 15  
NS5 C3  H32  SING N N 16  
NS5 C4  C5   SING N N 17  
NS5 C4  H41  SING N N 18  
NS5 C4  H42  SING N N 19  
NS5 C5  C6   SING N N 20  
NS5 C5  C7   DOUB N E 21  
NS5 C6  H61  SING N N 22  
NS5 C6  H62  SING N N 23  
NS5 C6  H63  SING N N 24  
NS5 C7  C8   SING N N 25  
NS5 C7  H7   SING N N 26  
NS5 C8  C9   SING N N 27  
NS5 C8  H81  SING N N 28  
NS5 C8  H82  SING N N 29  
NS5 C9  C10  SING N N 30  
NS5 C9  H91  SING N N 31  
NS5 C9  H92  SING N N 32  
NS5 C10 C11  SING N N 33  
NS5 C10 C12  DOUB N E 34  
NS5 C11 H111 SING N N 35  
NS5 C11 H112 SING N N 36  
NS5 C11 H113 SING N N 37  
NS5 C12 C13  SING N N 38  
NS5 C12 H12  SING N N 39  
NS5 C13 C14  DOUB N E 40  
NS5 C13 H13  SING N N 41  
NS5 C14 C15  SING N N 42  
NS5 C14 H14  SING N N 43  
NS5 C15 C16  SING N N 44  
NS5 C15 C17  DOUB N E 45  
NS5 C16 H161 SING N N 46  
NS5 C16 H162 SING N N 47  
NS5 C16 H163 SING N N 48  
NS5 C17 C18  SING N N 49  
NS5 C17 H17  SING N N 50  
NS5 C18 C19  DOUB N Z 51  
NS5 C18 H18  SING N N 52  
NS5 C19 C20  SING N N 53  
NS5 C19 H19  SING N N 54  
NS5 C20 C21  DOUB N E 55  
NS5 C20 H20  SING N N 56  
NS5 C21 C22  SING N N 57  
NS5 C21 C23  SING N N 58  
NS5 C22 H221 SING N N 59  
NS5 C22 H222 SING N N 60  
NS5 C22 H223 SING N N 61  
NS5 C23 C24  DOUB N E 62  
NS5 C23 H23  SING N N 63  
NS5 C24 C25  SING N N 64  
NS5 C24 H24  SING N N 65  
NS5 C25 C26  DOUB N E 66  
NS5 C25 H25  SING N N 67  
NS5 C26 C27  SING N N 68  
NS5 C26 C28  SING N N 69  
NS5 C27 H271 SING N N 70  
NS5 C27 H272 SING N N 71  
NS5 C27 H273 SING N N 72  
NS5 C28 C29  DOUB N E 73  
NS5 C28 H28  SING N N 74  
NS5 C29 C30  SING N N 75  
NS5 C29 H29  SING N N 76  
NS5 C30 C31  DOUB N E 77  
NS5 C30 H30  SING N N 78  
NS5 C31 C32  SING N N 79  
NS5 C31 C33  SING N N 80  
NS5 C32 H321 SING N N 81  
NS5 C32 H322 SING N N 82  
NS5 C32 H323 SING N N 83  
NS5 C33 C34  SING N N 84  
NS5 C33 H331 SING N N 85  
NS5 C33 H332 SING N N 86  
NS5 C34 C35  SING N N 87  
NS5 C34 H341 SING N N 88  
NS5 C34 H342 SING N N 89  
NS5 C35 C36  SING N N 90  
NS5 C35 H351 SING N N 91  
NS5 C35 H352 SING N N 92  
NS5 C36 CM3  SING N N 93  
NS5 C36 CM4  SING N N 94  
NS5 C36 H36  SING N N 95  
NS5 CM3 HM31 SING N N 96  
NS5 CM3 HM32 SING N N 97  
NS5 CM3 HM33 SING N N 98  
NS5 CM4 HM41 SING N N 99  
NS5 CM4 HM42 SING N N 100 
NS5 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 
NS5 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 
NS5 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+
;
NS5 InChIKey         InChI                1.02b ZUVSYPZUKWNXBN-DBWJSHEJBJ 
NS5 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 
NS5 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 
NS5 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 
NS5 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 
NS5 "SYSTEMATIC NAME" ACDLabs              10.04 "(15cis)-1,1',2,2',7',8'-hexahydro-psi,psi-carotene"                                                            
NS5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6E,8E,10E,12E,16Z,18E,20E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaene 
# 
