data_NS0
# 
_chem_comp.id                                    NS0 
_chem_comp.name                                  all-trans-1,2-dihydroneurosporene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C40 H60" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-13 
_chem_comp.pdbx_modified_date                    2018-04-06 
_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                        540.904 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NS0 
_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        6ET5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
NS0 C39 C1  C 0 1 N N N 130.285 82.031 115.676 -13.455 -4.221 0.050  C39 NS0 1   
NS0 C38 C2  C 0 1 N N N 129.885 83.206 114.794 -14.366 -3.096 -0.445 C38 NS0 2   
NS0 C40 C3  C 0 1 N N N 130.773 84.442 114.716 -15.798 -3.617 -0.571 C40 NS0 3   
NS0 C37 C4  C 0 1 N N N 128.598 83.154 113.991 -14.331 -1.936 0.553  C37 NS0 4   
NS0 C36 C5  C 0 1 N N N 127.798 81.877 114.160 -12.925 -1.334 0.587  C36 NS0 5   
NS0 C35 C6  C 0 1 N N N 126.421 82.273 114.659 -12.891 -0.175 1.584  C35 NS0 6   
NS0 C33 C7  C 0 1 N N N 125.382 81.360 114.037 -11.506 0.419  1.618  C33 NS0 7   
NS0 C34 C8  C 0 1 N N N 124.559 80.427 114.908 -10.448 -0.186 2.505  C34 NS0 8   
NS0 C32 C9  C 0 1 N N N 125.156 81.370 112.547 -11.221 1.460  0.876  C32 NS0 9   
NS0 C31 C10 C 0 1 N N N 124.082 80.403 112.086 -9.807  1.977  0.813  C31 NS0 10  
NS0 C30 C11 C 0 1 N N N 123.893 80.446 110.590 -9.298  1.898  -0.627 C30 NS0 11  
NS0 C28 C12 C 0 1 N N N 122.852 79.527 109.974 -7.884  2.415  -0.690 C28 NS0 12  
NS0 C29 C13 C 0 1 N N N 122.009 78.576 110.812 -7.628  3.893  -0.833 C29 NS0 13  
NS0 C27 C14 C 0 1 N N N 122.698 79.602 108.474 -6.857  1.563  -0.618 C27 NS0 14  
NS0 C26 C15 C 0 1 N N N 121.684 78.721 107.774 -5.527  2.049  -0.676 C26 NS0 15  
NS0 C25 C16 C 0 1 N N N 121.768 79.032 106.295 -4.483  1.183  -0.603 C25 NS0 16  
NS0 C23 C17 C 0 1 N N N 120.875 78.321 105.303 -3.163  1.665  -0.661 C23 NS0 17  
NS0 C24 C18 C 0 1 N N N 119.862 77.267 105.732 -2.907  3.144  -0.804 C24 NS0 18  
NS0 C22 C19 C 0 1 N N N 121.061 78.711 103.850 -2.115  0.795  -0.587 C22 NS0 19  
NS0 C21 C20 C 0 1 N N N 120.202 78.032 102.810 -0.799  1.276  -0.646 C21 NS0 20  
NS0 C20 C21 C 0 1 N N N 120.519 78.548 101.417 0.259   0.399  -0.571 C20 NS0 21  
NS0 C19 C22 C 0 1 N N N 119.710 77.941 100.295 1.573   0.879  -0.629 C19 NS0 22  
NS0 C17 C23 C 0 1 N N N 120.065 78.491 98.926  2.631   0.001  -0.555 C17 NS0 23  
NS0 C18 C24 C 0 1 N N N 121.138 79.565 98.789  2.375   -1.477 -0.412 C18 NS0 24  
NS0 C16 C25 C 0 1 N N N 119.328 77.977 97.701  3.945   0.482  -0.613 C16 NS0 25  
NS0 C15 C26 C 0 1 N N N 119.754 78.593 96.384  5.003   -0.396 -0.539 C15 NS0 26  
NS0 C14 C27 C 0 1 N N N 118.991 78.047 95.194  6.319   0.086  -0.597 C14 NS0 27  
NS0 C12 C28 C 0 1 N N N 119.399 78.628 93.856  7.367   -0.785 -0.523 C12 NS0 28  
NS0 C13 C29 C 0 1 N N N 120.476 79.707 93.780  7.111   -2.263 -0.380 C13 NS0 29  
NS0 C11 C30 C 0 1 N N N 118.678 78.166 92.605  8.687   -0.302 -0.581 C11 NS0 30  
NS0 C10 C31 C 0 1 N N N 117.190 78.365 92.877  9.731   -1.168 -0.508 C10 NS0 31  
NS0 C9  C32 C 0 1 N N N 116.464 78.805 91.610  11.061  -0.682 -0.567 C9  NS0 32  
NS0 C7  C33 C 0 1 N N N 116.101 77.666 90.663  12.088  -1.534 -0.495 C7  NS0 33  
NS0 C8  C34 C 0 1 N N N 116.471 76.224 91.023  11.832  -3.012 -0.351 C8  NS0 34  
NS0 C   C35 C 0 1 N N N 115.348 77.960 89.371  13.502  -1.017 -0.557 C   NS0 35  
NS0 CA  C36 C 0 1 N N N 113.875 77.609 89.576  14.037  -0.823 0.863  CA  NS0 36  
NS0 CB  C37 C 0 1 N N N 113.004 78.649 88.880  15.451  -0.306 0.801  CB  NS0 37  
NS0 CG  C38 C 0 1 N N N 111.535 78.303 89.079  15.757  0.837  1.365  CG  NS0 38  
NS0 CD2 C39 C 0 1 N N N 110.699 79.580 89.042  14.671  1.698  1.957  CD2 NS0 39  
NS0 CD1 C40 C 0 1 N N N 111.085 77.371 87.959  17.193  1.289  1.421  CD1 NS0 40  
NS0 H1  H1  H 0 1 N N N 131.240 82.254 116.174 -13.479 -5.047 -0.661 H1  NS0 41  
NS0 H2  H2  H 0 1 N N N 129.507 81.861 116.435 -12.434 -3.850 0.140  H2  NS0 42  
NS0 H3  H3  H 0 1 N N N 130.397 81.129 115.056 -13.802 -4.569 1.023  H3  NS0 43  
NS0 H4  H4  H 0 1 N N N 130.431 82.759 113.950 -14.018 -2.748 -1.418 H4  NS0 44  
NS0 H5  H5  H 0 1 N N N 131.655 84.302 115.359 -16.146 -3.965 0.402  H5  NS0 45  
NS0 H6  H6  H 0 1 N N N 131.098 84.595 113.676 -16.447 -2.815 -0.924 H6  NS0 46  
NS0 H7  H7  H 0 1 N N N 130.207 85.322 115.057 -15.823 -4.443 -1.282 H7  NS0 47  
NS0 H8  H8  H 0 1 N N N 128.854 83.260 112.926 -15.046 -1.173 0.247  H8  NS0 48  
NS0 H9  H9  H 0 1 N N N 127.965 83.998 114.302 -14.593 -2.303 1.545  H9  NS0 49  
NS0 H10 H10 H 0 1 N N N 127.714 81.355 113.196 -12.210 -2.098 0.892  H10 NS0 50  
NS0 H11 H11 H 0 1 N N N 128.289 81.219 114.892 -12.663 -0.967 -0.406 H11 NS0 51  
NS0 H12 H12 H 0 1 N N N 126.212 83.315 114.374 -13.606 0.589  1.279  H12 NS0 52  
NS0 H13 H13 H 0 1 N N N 126.385 82.178 115.754 -13.153 -0.541 2.577  H13 NS0 53  
NS0 H15 H15 H 0 1 N N N 124.854 80.551 115.960 -10.890 -0.980 3.107  H15 NS0 54  
NS0 H16 H16 H 0 1 N N N 123.491 80.667 114.796 -9.650  -0.599 1.888  H16 NS0 55  
NS0 H17 H17 H 0 1 N N N 124.735 79.386 114.599 -10.040 0.583  3.160  H17 NS0 56  
NS0 H18 H18 H 0 1 N N N 125.707 82.006 111.871 -12.000 1.948  0.308  H18 NS0 57  
NS0 H20 H20 H 0 1 N N N 123.132 80.668 112.573 -9.784  3.013  1.151  H20 NS0 58  
NS0 H21 H21 H 0 1 N N N 124.372 79.383 112.379 -9.170  1.371  1.458  H21 NS0 59  
NS0 H22 H22 H 0 1 N N N 124.861 80.197 110.131 -9.321  0.862  -0.964 H22 NS0 60  
NS0 H23 H23 H 0 1 N N N 122.281 78.682 111.873 -7.557  4.347  0.155  H23 NS0 61  
NS0 H24 H24 H 0 1 N N N 120.944 78.817 110.680 -6.694  4.049  -1.373 H24 NS0 62  
NS0 H25 H25 H 0 1 N N N 122.193 77.541 110.488 -8.448  4.352  -1.385 H25 NS0 63  
NS0 H26 H26 H 0 1 N N N 123.310 80.283 107.901 -7.041  0.504  -0.515 H26 NS0 64  
NS0 H28 H28 H 0 1 N N N 121.025 78.005 108.242 -5.343  3.109  -0.779 H28 NS0 65  
NS0 H30 H30 H 0 1 N N N 122.474 79.770 105.944 -4.666  0.124  -0.500 H30 NS0 66  
NS0 H32 H32 H 0 1 N N N 119.898 77.146 106.825 -2.836  3.598  0.184  H32 NS0 67  
NS0 H33 H33 H 0 1 N N N 118.853 77.585 105.432 -1.973  3.300  -1.344 H33 NS0 68  
NS0 H34 H34 H 0 1 N N N 120.103 76.309 105.249 -3.727  3.602  -1.357 H34 NS0 69  
NS0 H35 H35 H 0 1 N N N 121.790 79.456 103.566 -2.298  -0.264 -0.485 H35 NS0 70  
NS0 H36 H36 H 0 1 N N N 119.460 77.278 103.028 -0.615  2.336  -0.748 H36 NS0 71  
NS0 H38 H38 H 0 1 N N N 121.274 79.300 101.240 0.075   -0.660 -0.468 H38 NS0 72  
NS0 H40 H40 H 0 1 N N N 118.952 77.188 100.452 1.757   1.939  -0.732 H40 NS0 73  
NS0 H42 H42 H 0 1 N N N 121.550 79.801 99.781  2.304   -1.931 -1.400 H42 NS0 74  
NS0 H43 H43 H 0 1 N N N 121.943 79.198 98.135  3.195   -1.936 0.141  H43 NS0 75  
NS0 H44 H44 H 0 1 N N N 120.695 80.472 98.351  1.441   -1.633 0.128  H44 NS0 76  
NS0 H45 H45 H 0 1 N N N 118.555 77.226 97.764  4.129   1.541  -0.716 H45 NS0 77  
NS0 H46 H46 H 0 1 N N N 120.524 79.346 96.302  4.819   -1.455 -0.436 H46 NS0 78  
NS0 H48 H48 H 0 1 N N N 118.216 77.301 95.292  6.502   1.145  -0.700 H48 NS0 79  
NS0 H51 H51 H 0 1 N N N 120.875 79.899 94.787  7.040   -2.717 -1.368 H51 NS0 80  
NS0 H52 H52 H 0 1 N N N 121.290 79.367 93.122  7.931   -2.721 0.173  H52 NS0 81  
NS0 H53 H53 H 0 1 N N N 120.040 80.632 93.375  6.177   -2.419 0.160  H53 NS0 82  
NS0 H54 H54 H 0 1 N N N 119.127 77.775 91.704  8.870   0.757  -0.684 H54 NS0 83  
NS0 H56 H56 H 0 1 N N N 116.716 78.215 93.836  9.547   -2.228 -0.405 H56 NS0 84  
NS0 H58 H58 H 0 1 N N N 116.227 79.838 91.401  11.245  0.377  -0.669 H58 NS0 85  
NS0 H61 H61 H 0 1 N N N 117.007 76.211 91.984  11.761  -3.466 -1.340 H61 NS0 86  
NS0 H62 H62 H 0 1 N N N 115.555 75.620 91.106  12.652  -3.471 0.201  H62 NS0 87  
NS0 H63 H63 H 0 1 N N N 117.117 75.804 90.238  10.898  -3.169 0.188  H63 NS0 88  
NS0 H64 H64 H 0 1 N N N 115.764 77.353 88.553  14.129  -1.735 -1.086 H64 NS0 89  
NS0 H65 H65 H 0 1 N N N 115.444 79.027 89.121  13.517  -0.063 -1.084 H65 NS0 90  
NS0 H66 H66 H 0 1 N N N 113.646 77.600 90.652  13.411  -0.105 1.393  H66 NS0 91  
NS0 H67 H67 H 0 1 N N N 113.672 76.616 89.149  14.022  -1.777 1.391  H67 NS0 92  
NS0 H68 H68 H 0 1 N N N 113.373 79.502 88.329  16.213  -0.877 0.292  H68 NS0 93  
NS0 H71 H71 H 0 1 N N N 111.022 80.254 89.849  14.462  1.369  2.976  H71 NS0 94  
NS0 H72 H72 H 0 1 N N N 110.835 80.079 88.071  14.999  2.737  1.971  H72 NS0 95  
NS0 H73 H73 H 0 1 N N N 109.637 79.327 89.179  13.768  1.610  1.354  H73 NS0 96  
NS0 H74 H74 H 0 1 N N N 110.024 77.117 88.097  17.828  0.542  0.946  H74 NS0 97  
NS0 H75 H75 H 0 1 N N N 111.219 77.872 86.989  17.295  2.240  0.896  H75 NS0 98  
NS0 H76 H76 H 0 1 N N N 111.688 76.451 87.983  17.494  1.414  2.461  H76 NS0 99  
NS0 H14 H14 H 0 1 N N N 123.616 81.477 110.325 -9.936  2.504  -1.271 H14 NS0 100 
# 
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 
NS0 CD1 CG  SING N N 1  
NS0 CB  CG  DOUB N N 2  
NS0 CB  CA  SING N N 3  
NS0 CD2 CG  SING N N 4  
NS0 C   CA  SING N N 5  
NS0 C   C7  SING N N 6  
NS0 C7  C8  SING N N 7  
NS0 C7  C9  DOUB N E 8  
NS0 C9  C10 SING N N 9  
NS0 C11 C10 DOUB N E 10 
NS0 C11 C12 SING N N 11 
NS0 C13 C12 SING N N 12 
NS0 C12 C14 DOUB N E 13 
NS0 C14 C15 SING N N 14 
NS0 C15 C16 DOUB N E 15 
NS0 C16 C17 SING N N 16 
NS0 C18 C17 SING N N 17 
NS0 C17 C19 DOUB N E 18 
NS0 C19 C20 SING N N 19 
NS0 C20 C21 DOUB N E 20 
NS0 C21 C22 SING N N 21 
NS0 C22 C23 DOUB N E 22 
NS0 C23 C24 SING N N 23 
NS0 C23 C25 SING N N 24 
NS0 C25 C26 DOUB N E 25 
NS0 C26 C27 SING N N 26 
NS0 C27 C28 DOUB N E 27 
NS0 C28 C30 SING N N 28 
NS0 C28 C29 SING N N 29 
NS0 C30 C31 SING N N 30 
NS0 C31 C32 SING N N 31 
NS0 C32 C33 DOUB N E 32 
NS0 C37 C36 SING N N 33 
NS0 C37 C38 SING N N 34 
NS0 C33 C35 SING N N 35 
NS0 C33 C34 SING N N 36 
NS0 C36 C35 SING N N 37 
NS0 C40 C38 SING N N 38 
NS0 C38 C39 SING N N 39 
NS0 C39 H1  SING N N 40 
NS0 C39 H2  SING N N 41 
NS0 C39 H3  SING N N 42 
NS0 C38 H4  SING N N 43 
NS0 C40 H5  SING N N 44 
NS0 C40 H6  SING N N 45 
NS0 C40 H7  SING N N 46 
NS0 C37 H8  SING N N 47 
NS0 C37 H9  SING N N 48 
NS0 C36 H10 SING N N 49 
NS0 C36 H11 SING N N 50 
NS0 C35 H12 SING N N 51 
NS0 C35 H13 SING N N 52 
NS0 C34 H15 SING N N 53 
NS0 C34 H16 SING N N 54 
NS0 C34 H17 SING N N 55 
NS0 C32 H18 SING N N 56 
NS0 C31 H20 SING N N 57 
NS0 C31 H21 SING N N 58 
NS0 C30 H22 SING N N 59 
NS0 C29 H23 SING N N 60 
NS0 C29 H24 SING N N 61 
NS0 C29 H25 SING N N 62 
NS0 C27 H26 SING N N 63 
NS0 C26 H28 SING N N 64 
NS0 C25 H30 SING N N 65 
NS0 C24 H32 SING N N 66 
NS0 C24 H33 SING N N 67 
NS0 C24 H34 SING N N 68 
NS0 C22 H35 SING N N 69 
NS0 C21 H36 SING N N 70 
NS0 C20 H38 SING N N 71 
NS0 C19 H40 SING N N 72 
NS0 C18 H42 SING N N 73 
NS0 C18 H43 SING N N 74 
NS0 C18 H44 SING N N 75 
NS0 C16 H45 SING N N 76 
NS0 C15 H46 SING N N 77 
NS0 C14 H48 SING N N 78 
NS0 C13 H51 SING N N 79 
NS0 C13 H52 SING N N 80 
NS0 C13 H53 SING N N 81 
NS0 C11 H54 SING N N 82 
NS0 C10 H56 SING N N 83 
NS0 C9  H58 SING N N 84 
NS0 C8  H61 SING N N 85 
NS0 C8  H62 SING N N 86 
NS0 C8  H63 SING N N 87 
NS0 C   H64 SING N N 88 
NS0 C   H65 SING N N 89 
NS0 CA  H66 SING N N 90 
NS0 CA  H67 SING N N 91 
NS0 CB  H68 SING N N 92 
NS0 CD2 H71 SING N N 93 
NS0 CD2 H72 SING N N 94 
NS0 CD2 H73 SING N N 95 
NS0 CD1 H74 SING N N 96 
NS0 CD1 H75 SING N N 97 
NS0 CD1 H76 SING N N 98 
NS0 C30 H14 SING N N 99 
# 
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 
NS0 InChI            InChI                1.03  
;InChI=1S/C40H60/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/h11-12,15-17,19,21-22,25-31,34H,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+
;
NS0 InChIKey         InChI                1.03  NHKJSVKSSGKUCH-XILUKMICSA-N 
NS0 SMILES_CANONICAL CACTVS               3.385 "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)CCC=C(C)C" 
NS0 SMILES           CACTVS               3.385 "CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C" 
NS0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C" 
NS0 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C)CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(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 
NS0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NS0 "Create component" 2017-11-13 EBI  
NS0 "Initial release"  2018-04-11 RCSB 
# 
