data_NS1 # _chem_comp.id NS1 _chem_comp.name 15-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 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 NS1 _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 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 8.179 6.573 -0.820 C1 NS1 1 NS1 CM1 CM1 C 0 1 N N N 128.813 44.465 -10.120 6.744 6.661 -0.299 CM1 NS1 2 NS1 CM2 CM2 C 0 1 N N N 126.267 45.126 -9.694 8.742 7.983 -1.008 CM2 NS1 3 NS1 C2 C2 C 0 1 N N N 127.875 44.741 -7.829 9.041 5.810 0.187 C2 NS1 4 NS1 C3 C3 C 0 1 N N N 126.726 45.053 -6.848 8.555 4.362 0.282 C3 NS1 5 NS1 C4 C4 C 0 1 N N N 127.209 44.920 -5.388 9.417 3.599 1.289 C4 NS1 6 NS1 C5 C5 C 0 1 N N N 126.058 45.286 -4.430 8.938 2.173 1.382 C5 NS1 7 NS1 C6 C6 C 0 1 N N N 124.666 45.616 -4.998 7.800 1.819 2.306 C6 NS1 8 NS1 C7 C7 C 0 1 N N N 126.249 45.319 -3.114 9.509 1.242 0.660 C7 NS1 9 NS1 C8 C8 C 0 1 N N N 125.074 45.701 -2.191 8.952 -0.159 0.658 C8 NS1 10 NS1 C9 C9 C 0 1 N N N 125.473 45.462 -0.726 8.525 -0.535 -0.762 C9 NS1 11 NS1 C10 C10 C 0 1 N N N 124.450 46.038 0.262 7.967 -1.936 -0.764 C10 NS1 12 NS1 C11 C11 C 0 1 N N N 123.058 46.386 -0.200 8.896 -3.116 -0.885 C11 NS1 13 NS1 C12 C12 C 0 1 N N N 124.803 46.253 1.588 6.649 -2.130 -0.658 C12 NS1 14 NS1 C13 C13 C 0 1 N N N 124.140 47.166 2.393 6.125 -3.447 -0.660 C13 NS1 15 NS1 C14 C14 C 0 1 N N N 124.613 47.365 3.675 4.785 -3.645 -0.552 C14 NS1 16 NS1 C15 C15 C 0 1 N N N 124.011 48.326 4.455 4.265 -4.952 -0.554 C15 NS1 17 NS1 C16 C16 C 0 1 N N N 122.888 49.137 3.812 5.194 -6.132 -0.675 C16 NS1 18 NS1 C17 C17 C 0 1 N N N 124.495 48.681 5.724 2.919 -5.151 -0.446 C17 NS1 19 NS1 C18 C18 C 0 1 N N N 125.249 47.816 6.529 2.055 -4.052 -0.333 C18 NS1 20 NS1 C19 C19 C 0 1 N N N 125.877 48.343 7.681 0.698 -4.253 -0.224 C19 NS1 21 NS1 C20 C20 C 0 1 N N N 126.672 47.564 8.514 -0.165 -3.155 -0.111 C20 NS1 22 NS1 C21 C21 C 0 1 N N N 127.780 47.829 9.346 -1.523 -3.356 -0.002 C21 NS1 23 NS1 C22 C22 C 0 1 N N N 128.187 49.299 9.637 -2.081 -4.756 -0.004 C22 NS1 24 NS1 C23 C23 C 0 1 N N N 128.519 46.791 9.957 -2.386 -2.259 0.110 C23 NS1 25 NS1 C24 C24 C 0 1 N N N 129.871 47.010 10.345 -3.744 -2.459 0.219 C24 NS1 26 NS1 C25 C25 C 0 1 N N N 130.750 45.937 10.642 -4.608 -1.361 0.332 C25 NS1 27 NS1 C26 C26 C 0 1 N N N 132.143 46.072 10.902 -5.954 -1.559 0.440 C26 NS1 28 NS1 C27 C27 C 0 1 N N N 132.797 47.462 10.775 -6.511 -2.960 0.438 C27 NS1 29 NS1 C28 C28 C 0 1 N N N 132.883 44.962 11.380 -6.820 -0.458 0.554 C28 NS1 30 NS1 C29 C29 C 0 1 N N N 134.281 44.924 11.524 -8.160 -0.656 0.661 C29 NS1 31 NS1 C30 C30 C 0 1 N N N 134.973 43.763 11.975 -9.034 0.455 0.775 C30 NS1 32 NS1 C31 C31 C 0 1 N N N 136.372 43.774 12.198 -10.352 0.260 0.881 C31 NS1 33 NS1 C32 C32 C 0 1 N N N 137.183 45.026 11.835 -10.909 -1.140 0.879 C32 NS1 34 NS1 C33 C33 C 0 1 N N N 137.145 42.569 12.790 -11.281 1.441 1.003 C33 NS1 35 NS1 C34 C34 C 0 1 N N N 138.621 42.992 12.956 -11.816 1.813 -0.382 C34 NS1 36 NS1 C35 C35 C 0 1 N N N 139.503 41.793 13.351 -12.745 2.993 -0.260 C35 NS1 37 NS1 C36 C36 C 0 1 N N N 140.954 42.260 13.590 -12.490 4.097 -0.918 C36 NS1 38 NS1 CM3 CM3 C 0 1 N N N 141.527 42.887 12.304 -11.202 4.236 -1.689 CM3 NS1 39 NS1 CM4 CM4 C 0 1 N N N 141.822 41.060 14.011 -13.486 5.229 -0.905 CM4 NS1 40 NS1 H1 H1 H 0 1 N N N 127.417 44.998 -8.095 8.187 6.049 -1.776 H1 NS1 41 NS1 HM11 HM11 H 0 0 N N N 128.417 44.391 -11.143 6.343 5.657 -0.166 HM11 NS1 42 NS1 HM12 HM12 H 0 0 N N N 129.560 45.271 -10.074 6.736 7.186 0.657 HM12 NS1 43 NS1 HM13 HM13 H 0 0 N N N 129.284 43.511 -9.839 6.129 7.205 -1.017 HM13 NS1 44 NS1 HM21 HM21 H 0 0 N N N 125.554 45.209 -8.861 8.734 8.507 -0.052 HM21 NS1 45 NS1 HM22 HM22 H 0 0 N N N 126.315 46.084 -10.232 9.765 7.920 -1.379 HM22 NS1 46 NS1 HM23 HM23 H 0 0 N N N 125.935 44.334 -10.382 8.128 8.527 -1.725 HM23 NS1 47 NS1 H21 H21 H 0 1 N N N 128.199 43.715 -7.601 10.081 5.823 -0.140 H21 NS1 48 NS1 H22 H22 H 0 1 N N N 128.587 45.563 -7.662 8.963 6.284 1.166 H22 NS1 49 NS1 H31 H31 H 0 1 N N N 126.376 46.082 -7.019 7.515 4.349 0.609 H31 NS1 50 NS1 H32 H32 H 0 1 N N N 125.908 44.337 -7.019 8.634 3.888 -0.697 H32 NS1 51 NS1 H41 H41 H 0 1 N N N 127.527 43.884 -5.200 10.456 3.612 0.962 H41 NS1 52 NS1 H42 H42 H 0 1 N N N 128.057 45.600 -5.219 9.338 4.073 2.268 H42 NS1 53 NS1 H61 H61 H 0 1 N N N 123.942 45.695 -4.173 7.515 2.698 2.884 H61 NS1 54 NS1 H62 H62 H 0 1 N N N 124.709 46.572 -5.541 6.948 1.478 1.718 H62 NS1 55 NS1 H63 H63 H 0 1 N N N 124.352 44.817 -5.686 8.116 1.026 2.983 H63 NS1 56 NS1 H7 H7 H 0 1 N N N 127.216 45.081 -2.697 10.380 1.477 0.067 H7 NS1 57 NS1 H81 H81 H 0 1 N N N 124.826 46.763 -2.335 9.716 -0.854 1.004 H81 NS1 58 NS1 H82 H82 H 0 1 N N N 124.199 45.082 -2.438 8.089 -0.207 1.322 H82 NS1 59 NS1 H91 H91 H 0 1 N N N 125.548 44.378 -0.558 7.760 0.161 -1.108 H91 NS1 60 NS1 H92 H92 H 0 1 N N N 126.433 45.971 -0.551 9.388 -0.487 -1.426 H92 NS1 61 NS1 H111 H111 H 0 0 N N N 122.392 46.471 0.672 9.208 -3.437 0.109 H111 NS1 62 NS1 H112 H112 H 0 0 N N N 123.080 47.345 -0.739 8.380 -3.935 -1.386 H112 NS1 63 NS1 H113 H113 H 0 0 N N N 122.686 45.597 -0.870 9.773 -2.830 -1.466 H113 NS1 64 NS1 H12 H12 H 0 1 N N N 125.623 45.689 2.007 5.984 -1.284 -0.571 H12 NS1 65 NS1 H13 H13 H 0 1 N N N 123.279 47.706 2.028 6.791 -4.293 -0.747 H13 NS1 66 NS1 H14 H14 H 0 1 N N N 125.437 46.780 4.057 4.120 -2.799 -0.465 H14 NS1 67 NS1 H161 H161 H 0 0 N N N 122.103 49.332 4.557 5.505 -6.453 0.319 H161 NS1 68 NS1 H162 H162 H 0 0 N N N 123.290 50.093 3.445 4.677 -6.951 -1.176 H162 NS1 69 NS1 H163 H163 H 0 0 N N N 122.462 48.570 2.971 6.071 -5.846 -1.256 H163 NS1 70 NS1 H17 H17 H 0 1 N N N 124.275 49.670 6.099 2.520 -6.154 -0.447 H17 NS1 71 NS1 H18 H18 H 0 1 N N N 125.348 46.771 6.275 2.455 -3.049 -0.332 H18 NS1 72 NS1 H19 H19 H 0 1 N N N 125.734 49.386 7.922 0.299 -5.256 -0.226 H19 NS1 73 NS1 H20 H20 H 0 1 N N N 126.376 46.526 8.527 0.234 -2.152 -0.110 H20 NS1 74 NS1 H221 H221 H 0 0 N N N 128.283 49.445 10.723 -2.128 -5.130 1.018 H221 NS1 75 NS1 H222 H222 H 0 0 N N N 129.150 49.516 9.151 -3.082 -4.748 -0.435 H222 NS1 76 NS1 H223 H223 H 0 0 N N N 127.416 49.977 9.243 -1.435 -5.403 -0.599 H223 NS1 77 NS1 H23 H23 H 0 1 N N N 128.057 45.830 10.130 -1.987 -1.255 0.112 H23 NS1 78 NS1 H24 H24 H 0 1 N N N 130.238 48.023 10.415 -4.143 -3.463 0.218 H24 NS1 79 NS1 H25 H25 H 0 1 N N N 130.331 44.942 10.673 -4.208 -0.357 0.334 H25 NS1 80 NS1 H271 H271 H 0 0 N N N 132.953 47.887 11.777 -6.558 -3.333 1.461 H271 NS1 81 NS1 H272 H272 H 0 0 N N N 133.766 47.366 10.263 -7.512 -2.951 0.008 H272 NS1 82 NS1 H273 H273 H 0 0 N N N 132.139 48.125 10.194 -5.866 -3.607 -0.156 H273 NS1 83 NS1 H28 H28 H 0 1 N N N 132.330 44.076 11.655 -6.421 0.545 0.555 H28 NS1 84 NS1 H29 H29 H 0 1 N N N 134.852 45.809 11.284 -8.560 -1.659 0.660 H29 NS1 85 NS1 H30 H30 H 0 1 N N N 134.418 42.853 12.151 -8.634 1.458 0.777 H30 NS1 86 NS1 H321 H321 H 0 0 N N N 137.377 45.614 12.744 -10.956 -1.514 1.902 H321 NS1 87 NS1 H322 H322 H 0 0 N N N 138.139 44.725 11.382 -11.911 -1.132 0.449 H322 NS1 88 NS1 H323 H323 H 0 0 N N N 136.614 45.636 11.118 -10.264 -1.787 0.285 H323 NS1 89 NS1 H331 H331 H 0 0 N N N 136.720 42.291 13.766 -12.113 1.182 1.656 H331 NS1 90 NS1 H332 H332 H 0 0 N N N 137.068 41.698 12.122 -10.738 2.288 1.422 H332 NS1 91 NS1 H341 H341 H 0 0 N N N 138.984 43.402 12.002 -10.983 2.071 -1.036 H341 NS1 92 NS1 H342 H342 H 0 0 N N N 138.680 43.747 13.754 -12.358 0.966 -0.802 H342 NS1 93 NS1 H351 H351 H 0 0 N N N 139.157 40.775 13.447 -13.620 2.929 0.369 H351 NS1 94 NS1 HM31 HM31 H 0 0 N N N 141.664 43.968 12.452 -11.322 3.795 -2.678 HM31 NS1 95 NS1 HM32 HM32 H 0 0 N N N 142.497 42.424 12.071 -10.950 5.291 -1.788 HM32 NS1 96 NS1 HM33 HM33 H 0 0 N N N 140.829 42.716 11.471 -10.403 3.720 -1.156 HM33 NS1 97 NS1 HM41 HM41 H 0 0 N N N 142.029 40.431 13.133 -14.348 4.947 -0.301 HM41 NS1 98 NS1 HM42 HM42 H 0 0 N N N 142.770 41.424 14.433 -13.019 6.118 -0.481 HM42 NS1 99 NS1 HM43 HM43 H 0 0 N N N 141.287 40.468 14.768 -13.810 5.439 -1.924 HM43 NS1 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 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 DOUB N N 90 NS1 C35 H351 SING N N 91 NS1 C36 CM3 SING N N 92 NS1 C36 CM4 SING N N 93 NS1 CM3 HM31 SING N N 94 NS1 CM3 HM32 SING N N 95 NS1 CM3 HM33 SING N N 96 NS1 CM4 HM41 SING N N 97 NS1 CM4 HM42 SING N N 98 NS1 CM4 HM43 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 NS1 SMILES_CANONICAL CACTVS 3.352 "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" NS1 SMILES CACTVS 3.352 "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" NS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "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" NS1 SMILES "OpenEye OEToolkits" 1.6.1 "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" NS1 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+ ; NS1 InChIKey InChI 1.03 NHKJSVKSSGKUCH-HFHFAFRXSA-N # 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" "OpenEye OEToolkits" 1.6.1 "(6E,8E,10E,12E,14E,16E,18Z,20E,22E,26E)-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 NS1 "Create component" 1999-07-08 RCSB NS1 "Modify descriptor" 2011-06-04 RCSB #