data_SP2 # _chem_comp.id SP2 _chem_comp.name "3,4-DIHYDROSPHEROIDENE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H62 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-22 _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 570.930 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SP2 _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 1RQK _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 SP2 CMA CMA C 0 1 N N N 23.768 117.218 6.397 -2.802 2.500 -13.851 CMA SP2 1 SP2 O1 O1 O 0 1 N N N 25.194 117.535 6.335 -2.558 1.242 -13.218 O1 SP2 2 SP2 C1 C1 C 0 1 N N N 25.869 118.421 7.300 -3.654 1.006 -12.332 C1 SP2 3 SP2 CM1 CM1 C 0 1 N N N 27.217 118.879 6.716 -3.702 2.109 -11.274 CM1 SP2 4 SP2 CM2 CM2 C 0 1 N N N 25.021 119.679 7.529 -4.961 1.005 -13.127 CM2 SP2 5 SP2 C2 C2 C 0 1 N N N 26.103 117.745 8.666 -3.474 -0.350 -11.647 C2 SP2 6 SP2 C3 C3 C 0 1 N N N 25.862 116.232 8.755 -2.166 -0.349 -10.852 C3 SP2 7 SP2 C4 C4 C 0 1 N N N 26.650 115.639 9.933 -1.986 -1.705 -10.167 C4 SP2 8 SP2 C5 C5 C 0 1 N N N 26.390 114.229 10.314 -0.698 -1.705 -9.384 C5 SP2 9 SP2 CM3 CM3 C 0 1 N N N 25.260 113.434 9.709 0.583 -2.149 -10.041 CM3 SP2 10 SP2 C6 C6 C 0 1 N N N 27.228 113.701 11.254 -0.693 -1.311 -8.107 C6 SP2 11 SP2 C7 C7 C 0 1 N N N 27.172 112.329 11.801 0.532 -1.203 -7.403 C7 SP2 12 SP2 C8 C8 C 0 1 N N N 27.651 112.081 13.056 0.531 -0.904 -6.078 C8 SP2 13 SP2 C9 C9 C 0 1 N N N 27.651 110.756 13.699 1.747 -0.797 -5.380 C9 SP2 14 SP2 CM4 CM4 C 0 1 N N N 26.776 109.637 13.237 3.052 -1.016 -6.102 CM4 SP2 15 SP2 C10 C10 C 0 1 N N N 28.458 110.543 14.762 1.745 -0.496 -4.049 C10 SP2 16 SP2 C11 C11 C 0 1 N N N 28.537 109.274 15.491 2.957 -0.267 -3.381 C11 SP2 17 SP2 C12 C12 C 0 1 N N N 28.990 109.333 16.762 2.965 -0.072 -2.018 C12 SP2 18 SP2 C13 C13 C 0 1 N N N 29.134 108.189 17.640 4.175 0.156 -1.351 C13 SP2 19 SP2 CM5 CM5 C 0 1 N N N 28.428 106.928 17.274 5.468 0.188 -2.124 CM5 SP2 20 SP2 C14 C14 C 0 1 N N N 29.897 108.327 18.760 4.183 0.352 0.011 C14 SP2 21 SP2 C15 C15 C 0 1 N N N 30.089 107.208 19.733 5.400 0.448 0.698 C15 SP2 22 SP2 C16 C16 C 0 1 N N N 31.038 107.119 20.702 5.410 0.538 2.071 C16 SP2 23 SP2 C17 C17 C 0 1 N N N 32.166 108.191 20.978 4.202 0.534 2.783 C17 SP2 24 SP2 C18 C18 C 0 1 N N N 33.013 108.114 22.043 4.212 0.624 4.145 C18 SP2 25 SP2 CM6 CM6 C 0 1 N N N 32.970 107.057 23.110 5.521 0.727 4.883 CM6 SP2 26 SP2 C19 C19 C 0 1 N N N 33.980 109.186 22.146 3.001 0.621 4.858 C19 SP2 27 SP2 C20 C20 C 0 1 N N N 34.524 109.592 23.315 3.013 0.604 6.217 C20 SP2 28 SP2 C21 C21 C 0 1 N N N 35.433 110.742 23.255 1.799 0.733 6.938 C21 SP2 29 SP2 C22 C22 C 0 1 N N N 36.172 111.176 24.291 1.820 0.820 8.272 C22 SP2 30 SP2 CM7 CM7 C 0 1 N N N 36.127 110.461 25.612 3.135 0.941 8.998 CM7 SP2 31 SP2 C23 C23 C 0 1 N N N 37.051 112.369 24.102 0.529 0.799 9.049 C23 SP2 32 SP2 C24 C24 C 0 1 N N N 38.527 112.018 23.985 0.172 -0.645 9.405 C24 SP2 33 SP2 C25 C25 C 0 1 N N N 39.309 113.271 23.800 -1.118 -0.667 10.182 C25 SP2 34 SP2 C26 C26 C 0 1 N N N 40.453 113.367 23.060 -2.167 -1.278 9.691 C26 SP2 35 SP2 CM8 CM8 C 0 1 N N N 41.047 112.173 22.358 -2.144 -1.797 8.277 CM8 SP2 36 SP2 C27 C27 C 0 1 N N N 41.136 114.699 22.931 -3.398 -1.462 10.541 C27 SP2 37 SP2 C28 C28 C 0 1 N N N 42.597 114.629 23.379 -4.329 -0.262 10.358 C28 SP2 38 SP2 C29 C29 C 0 1 N N N 43.214 115.968 23.677 -5.560 -0.446 11.208 C29 SP2 39 SP2 C30 C30 C 0 1 N N N 42.991 116.644 24.843 -5.822 0.400 12.173 C30 SP2 40 SP2 CMB CMB C 0 1 N N N 43.682 117.969 25.020 -7.140 0.329 12.900 CMB SP2 41 SP2 CM9 CM9 C 0 1 N N N 42.099 116.135 25.959 -4.806 1.445 12.555 CM9 SP2 42 SP2 HMA1 1HMA H 0 0 N N N 23.257 116.547 5.666 -2.006 2.708 -14.565 HMA1 SP2 43 SP2 HMA2 2HMA H 0 0 N N N 23.561 116.816 7.416 -3.758 2.465 -14.372 HMA2 SP2 44 SP2 HMA3 3HMA H 0 0 N N N 23.213 118.185 6.403 -2.828 3.287 -13.097 HMA3 SP2 45 SP2 HM11 1HM1 H 0 0 N N N 27.727 119.549 7.446 -2.709 2.245 -10.845 HM11 SP2 46 SP2 HM12 2HM1 H 0 0 N N N 27.858 118.019 6.411 -4.029 3.041 -11.735 HM12 SP2 47 SP2 HM13 3HM1 H 0 0 N N N 27.103 119.354 5.714 -4.401 1.828 -10.487 HM13 SP2 48 SP2 HM21 1HM2 H 0 0 N N N 25.531 120.349 8.259 -4.876 0.316 -13.967 HM21 SP2 49 SP2 HM22 2HM2 H 0 0 N N N 24.781 120.203 6.574 -5.780 0.690 -12.481 HM22 SP2 50 SP2 HM23 3HM2 H 0 0 N N N 23.980 119.432 7.842 -5.160 2.010 -13.501 HM23 SP2 51 SP2 H21A 1H2 H 0 0 N N N 27.134 117.976 9.020 -4.310 -0.530 -10.972 H21A SP2 52 SP2 H22 2H2 H 0 1 N N N 25.494 118.262 9.443 -3.440 -1.136 -12.401 H22 SP2 53 SP2 H31 1H3 H 0 1 N N N 24.776 115.985 8.813 -1.330 -0.169 -11.528 H31 SP2 54 SP2 H32 2H3 H 0 1 N N N 26.095 115.715 7.794 -2.200 0.436 -10.098 H32 SP2 55 SP2 H41 1H4 H 0 1 N N N 27.740 115.769 9.742 -2.822 -1.886 -9.492 H41 SP2 56 SP2 H42 2H4 H 0 1 N N N 26.510 116.289 10.828 -1.952 -2.492 -10.921 H42 SP2 57 SP2 HM31 1HM3 H 0 0 N N N 25.064 112.374 9.995 0.951 -3.048 -9.547 HM31 SP2 58 SP2 HM32 2HM3 H 0 0 N N N 24.317 114.008 9.866 0.397 -2.362 -11.093 HM32 SP2 59 SP2 HM33 3HM3 H 0 0 N N N 25.373 113.471 8.600 1.327 -1.357 -9.957 HM33 SP2 60 SP2 H6 H6 H 0 1 N N N 27.992 114.422 11.589 -1.623 -1.074 -7.611 H6 SP2 61 SP2 H7 H7 H 0 1 N N N 26.759 111.463 11.255 1.467 -1.360 -7.921 H7 SP2 62 SP2 H8 H8 H 0 1 N N N 28.048 112.975 13.564 -0.403 -0.747 -5.561 H8 SP2 63 SP2 HM41 1HM4 H 0 0 N N N 26.776 108.633 13.723 2.893 -1.689 -6.944 HM41 SP2 64 SP2 HM42 2HM4 H 0 0 N N N 25.725 110.010 13.236 3.429 -0.061 -6.466 HM42 SP2 65 SP2 HM43 3HM4 H 0 0 N N N 26.972 109.483 12.150 3.776 -1.456 -5.417 HM43 SP2 66 SP2 H10 H10 H 0 1 N N N 29.063 111.421 15.040 0.811 -0.434 -3.510 H10 SP2 67 SP2 H11 H11 H 0 1 N N N 28.258 108.285 15.087 3.883 -0.245 -3.935 H11 SP2 68 SP2 H12 H12 H 0 1 N N N 29.251 110.351 17.094 2.038 -0.095 -1.464 H12 SP2 69 SP2 HM51 1HM5 H 0 0 N N N 28.538 106.047 17.949 5.288 0.603 -3.116 HM51 SP2 70 SP2 HM52 2HM5 H 0 0 N N N 27.343 107.145 17.133 6.191 0.809 -1.597 HM52 SP2 71 SP2 HM53 3HM5 H 0 0 N N N 28.721 106.632 16.239 5.859 -0.824 -2.220 HM53 SP2 72 SP2 H14 H14 H 0 1 N N N 30.350 109.325 18.876 3.251 0.431 0.551 H14 SP2 73 SP2 H15 H15 H 0 1 N N N 29.435 106.319 19.736 6.330 0.450 0.150 H15 SP2 74 SP2 H16 H16 H 0 1 N N N 30.893 106.180 21.262 6.349 0.612 2.601 H16 SP2 75 SP2 H17 H17 H 0 1 N N N 32.384 109.082 20.365 3.264 0.461 2.254 H17 SP2 76 SP2 HM61 1HM6 H 0 0 N N N 33.662 106.994 23.981 5.329 0.881 5.945 HM61 SP2 77 SP2 HM62 2HM6 H 0 0 N N N 31.935 107.063 23.524 6.089 -0.192 4.747 HM62 SP2 78 SP2 HM63 3HM6 H 0 0 N N N 33.023 106.073 22.587 6.094 1.569 4.492 HM63 SP2 79 SP2 H19 H19 H 0 1 N N N 34.331 109.739 21.259 2.061 0.632 4.327 H19 SP2 80 SP2 H20 H20 H 0 1 N N N 34.252 109.038 24.229 3.947 0.491 6.747 H20 SP2 81 SP2 H21 H21 H 0 1 N N N 35.575 111.340 22.339 0.857 0.761 6.410 H21 SP2 82 SP2 HM71 1HM7 H 0 0 N N N 36.739 110.820 26.471 3.953 0.871 8.282 HM71 SP2 83 SP2 HM72 2HM7 H 0 0 N N N 35.063 110.402 25.941 3.180 1.902 9.510 HM72 SP2 84 SP2 HM73 3HM7 H 0 0 N N N 36.368 109.386 25.436 3.222 0.136 9.728 HM73 SP2 85 SP2 H231 1H23 H 0 0 N N N 36.716 112.971 23.225 0.646 1.380 9.963 H231 SP2 86 SP2 H232 2H23 H 0 0 N N N 36.884 113.115 24.913 -0.266 1.231 8.443 H232 SP2 87 SP2 H241 1H24 H 0 0 N N N 38.890 111.414 24.849 0.056 -1.226 8.490 H241 SP2 88 SP2 H242 2H24 H 0 0 N N N 38.723 111.271 23.180 0.969 -1.077 10.011 H242 SP2 89 SP2 H25 H25 H 0 1 N N N 39.009 114.228 24.259 -1.178 -0.179 11.143 H25 SP2 90 SP2 HM81 1HM8 H 0 0 N N N 41.980 112.251 21.753 -1.223 -1.480 7.788 HM81 SP2 91 SP2 HM82 2HM8 H 0 0 N N N 41.198 111.371 23.117 -2.193 -2.886 8.288 HM82 SP2 92 SP2 HM83 3HM8 H 0 0 N N N 40.256 111.731 21.707 -3.000 -1.401 7.730 HM83 SP2 93 SP2 H271 1H27 H 0 0 N N N 41.046 115.103 21.896 -3.915 -2.373 10.240 H271 SP2 94 SP2 H272 2H27 H 0 0 N N N 40.580 115.496 23.477 -3.108 -1.539 11.589 H272 SP2 95 SP2 H281 1H28 H 0 0 N N N 42.704 113.946 24.253 -3.812 0.648 10.660 H281 SP2 96 SP2 H282 2H28 H 0 0 N N N 43.209 114.075 22.629 -4.620 -0.184 9.310 H282 SP2 97 SP2 H29 H29 H 0 1 N N N 43.886 116.498 22.982 -6.225 -1.275 11.022 H29 SP2 98 SP2 HMB1 1HMB H 0 0 N N N 43.500 118.520 25.971 -7.176 1.106 13.663 HMB1 SP2 99 SP2 HMB2 2HMB H 0 0 N N N 44.779 117.835 24.875 -7.954 0.477 12.192 HMB2 SP2 100 SP2 HMB3 3HMB H 0 0 N N N 43.436 118.631 24.157 -7.242 -0.648 13.372 HMB3 SP2 101 SP2 HM91 1HM9 H 0 0 N N N 41.917 116.686 26.910 -3.883 1.274 12.000 HM91 SP2 102 SP2 HM92 2HM9 H 0 0 N N N 41.101 115.919 25.509 -5.195 2.435 12.317 HM92 SP2 103 SP2 HM93 3HM9 H 0 0 N N N 42.466 115.118 26.234 -4.604 1.381 13.624 HM93 SP2 104 # # 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 SP2 CMA O1 SING N N 1 SP2 CMA HMA1 SING N N 2 SP2 CMA HMA2 SING N N 3 SP2 CMA HMA3 SING N N 4 SP2 O1 C1 SING N N 5 SP2 C1 CM1 SING N N 6 SP2 C1 CM2 SING N N 7 SP2 C1 C2 SING N N 8 SP2 CM1 HM11 SING N N 9 SP2 CM1 HM12 SING N N 10 SP2 CM1 HM13 SING N N 11 SP2 CM2 HM21 SING N N 12 SP2 CM2 HM22 SING N N 13 SP2 CM2 HM23 SING N N 14 SP2 C2 C3 SING N N 15 SP2 C2 H21A SING N N 16 SP2 C2 H22 SING N N 17 SP2 C3 C4 SING N N 18 SP2 C3 H31 SING N N 19 SP2 C3 H32 SING N N 20 SP2 C4 C5 SING N N 21 SP2 C4 H41 SING N N 22 SP2 C4 H42 SING N N 23 SP2 C5 CM3 SING N N 24 SP2 C5 C6 DOUB N E 25 SP2 CM3 HM31 SING N N 26 SP2 CM3 HM32 SING N N 27 SP2 CM3 HM33 SING N N 28 SP2 C6 C7 SING N N 29 SP2 C6 H6 SING N N 30 SP2 C7 C8 DOUB N E 31 SP2 C7 H7 SING N N 32 SP2 C8 C9 SING N N 33 SP2 C8 H8 SING N N 34 SP2 C9 CM4 SING N N 35 SP2 C9 C10 DOUB N E 36 SP2 CM4 HM41 SING N N 37 SP2 CM4 HM42 SING N N 38 SP2 CM4 HM43 SING N N 39 SP2 C10 C11 SING N N 40 SP2 C10 H10 SING N N 41 SP2 C11 C12 DOUB N E 42 SP2 C11 H11 SING N N 43 SP2 C12 C13 SING N N 44 SP2 C12 H12 SING N N 45 SP2 C13 CM5 SING N N 46 SP2 C13 C14 DOUB N E 47 SP2 CM5 HM51 SING N N 48 SP2 CM5 HM52 SING N N 49 SP2 CM5 HM53 SING N N 50 SP2 C14 C15 SING N N 51 SP2 C14 H14 SING N N 52 SP2 C15 C16 DOUB N Z 53 SP2 C15 H15 SING N N 54 SP2 C16 C17 SING N N 55 SP2 C16 H16 SING N N 56 SP2 C17 C18 DOUB N E 57 SP2 C17 H17 SING N N 58 SP2 C18 CM6 SING N N 59 SP2 C18 C19 SING N N 60 SP2 CM6 HM61 SING N N 61 SP2 CM6 HM62 SING N N 62 SP2 CM6 HM63 SING N N 63 SP2 C19 C20 DOUB N E 64 SP2 C19 H19 SING N N 65 SP2 C20 C21 SING N N 66 SP2 C20 H20 SING N N 67 SP2 C21 C22 DOUB N E 68 SP2 C21 H21 SING N N 69 SP2 C22 CM7 SING N N 70 SP2 C22 C23 SING N N 71 SP2 CM7 HM71 SING N N 72 SP2 CM7 HM72 SING N N 73 SP2 CM7 HM73 SING N N 74 SP2 C23 C24 SING N N 75 SP2 C23 H231 SING N N 76 SP2 C23 H232 SING N N 77 SP2 C24 C25 SING N N 78 SP2 C24 H241 SING N N 79 SP2 C24 H242 SING N N 80 SP2 C25 C26 DOUB N E 81 SP2 C25 H25 SING N N 82 SP2 C26 CM8 SING N N 83 SP2 C26 C27 SING N N 84 SP2 CM8 HM81 SING N N 85 SP2 CM8 HM82 SING N N 86 SP2 CM8 HM83 SING N N 87 SP2 C27 C28 SING N N 88 SP2 C27 H271 SING N N 89 SP2 C27 H272 SING N N 90 SP2 C28 C29 SING N N 91 SP2 C28 H281 SING N N 92 SP2 C28 H282 SING N N 93 SP2 C29 C30 DOUB N N 94 SP2 C29 H29 SING N N 95 SP2 C30 CMB SING N N 96 SP2 C30 CM9 SING N N 97 SP2 CMB HMB1 SING N N 98 SP2 CMB HMB2 SING N N 99 SP2 CMB HMB3 SING N N 100 SP2 CM9 HM91 SING N N 101 SP2 CM9 HM92 SING N N 102 SP2 CM9 HM93 SING N N 103 # # 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 SP2 SMILES ACDLabs 10.04 "O(C(CCC\C(=C\C=C\C(=C\C=C\C(=C\C=C/C=C(/C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)C)C)C)C)C)(C)C)C" SP2 SMILES_CANONICAL CACTVS 3.341 "COC(C)(C)CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C" SP2 SMILES CACTVS 3.341 "COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C" SP2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=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)\CCCC(C)(C)OC)/C)/C)/C)C" SP2 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC)C)C)C)C" SP2 InChI InChI 1.03 "InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12-,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+" SP2 InChIKey InChI 1.03 IUUXWKRRZDDNQG-DJSFQYKBSA-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 SP2 "SYSTEMATIC NAME" ACDLabs 10.04 "(15cis)-1-methoxy-1,2,7',8'-tetrahydro-psi,psi-carotene" SP2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6E,10E,12E,14E,16Z,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-2,6,10,12,14,16,18,20,22,24,26-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 SP2 "Create component" 2003-12-22 RCSB SP2 "Modify descriptor" 2011-06-04 RCSB ##