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 #