data_RRX # _chem_comp.id RRX _chem_comp.name "(3R)-beta,beta-caroten-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H56 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms beta-Cryptoxanthin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-01 _chem_comp.pdbx_modified_date 2021-03-01 _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 552.872 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RRX _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 3WU2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 RRX C1 C1 C 0 1 N N N 16.763 -51.286 20.290 12.798 0.398 -1.058 C1 RRX 1 RRX C2 C2 C 0 1 N N N 15.856 -51.804 19.202 14.225 -0.038 -0.719 C2 RRX 2 RRX O2 O2 O 0 1 N N N 35.418 -50.550 40.217 -14.748 1.665 -0.031 O2 RRX 3 RRX C3 C3 C 0 1 N N N 15.977 -53.313 18.875 14.184 -1.481 -0.202 C3 RRX 4 RRX C40 C40 C 0 1 N N N 34.255 -52.824 36.729 -12.557 -1.878 -0.777 C40 RRX 5 RRX C30 C30 C 0 1 N N N 33.422 -52.866 38.014 -11.901 -0.530 -1.083 C30 RRX 6 RRX C39 C39 C 0 1 N N N 32.992 -54.290 38.360 -11.096 -0.640 -2.379 C39 RRX 7 RRX C29 C29 C 0 1 N N N 34.282 -52.391 39.174 -12.986 0.536 -1.249 C29 RRX 8 RRX C28 C28 C 0 1 N N R 34.515 -50.900 39.151 -13.612 0.812 0.123 C28 RRX 9 RRX C27 C27 C 0 1 N N N 33.153 -50.243 39.395 -12.568 1.502 1.004 C27 RRX 10 RRX C26 C26 C 0 1 N N N 32.069 -50.782 38.486 -11.276 0.738 0.968 C26 RRX 11 RRX C38 C38 C 0 1 N N N 30.838 -49.909 38.372 -10.260 1.008 2.048 C38 RRX 12 RRX C25 C25 C 0 1 N N N 32.173 -51.969 37.846 -10.982 -0.157 0.043 C25 RRX 13 RRX C24 C24 C 0 1 N N N 31.091 -52.485 36.974 -9.722 -0.802 0.120 C24 RRX 14 RRX C23 C23 C 0 1 N N N 30.958 -52.057 35.706 -8.579 -0.067 0.096 C23 RRX 15 RRX C22 C22 C 0 1 N N N 29.862 -52.648 34.903 -7.329 -0.710 0.125 C22 RRX 16 RRX C37 C37 C 0 1 N N N 29.086 -53.814 35.445 -7.257 -2.214 0.184 C37 RRX 17 RRX C21 C21 C 0 1 N N N 29.610 -52.127 33.685 -6.181 0.028 0.101 C21 RRX 18 RRX C20 C20 C 0 1 N N N 28.574 -52.577 32.751 -4.935 -0.613 0.130 C20 RRX 19 RRX C19 C19 C 0 1 N N N 28.479 -51.905 31.603 -3.777 0.132 0.105 C19 RRX 20 RRX C18 C18 C 0 1 N N N 27.499 -52.274 30.583 -2.533 -0.508 0.134 C18 RRX 21 RRX C36 C36 C 0 1 N N N 26.710 -53.525 30.860 -2.460 -2.012 0.193 C36 RRX 22 RRX C17 C17 C 0 1 N N N 27.377 -51.450 29.497 -1.373 0.238 0.109 C17 RRX 23 RRX C16 C16 C 0 1 N N N 26.441 -51.691 28.380 -0.130 -0.402 0.139 C16 RRX 24 RRX C15 C15 C 0 1 N N N 26.238 -50.809 27.362 1.030 0.344 0.114 C15 RRX 25 RRX C14 C14 C 0 1 N N N 25.308 -51.236 26.304 2.273 -0.296 0.143 C14 RRX 26 RRX C13 C13 C 0 1 N N N 24.819 -50.472 25.273 3.433 0.449 0.118 C13 RRX 27 RRX C35 C35 C 0 1 N N N 25.124 -49.003 25.157 3.360 1.954 0.060 C35 RRX 28 RRX C12 C12 C 0 1 N N N 23.830 -51.064 24.338 4.677 -0.191 0.147 C12 RRX 29 RRX C11 C11 C 0 1 N N N 23.346 -50.370 23.294 5.835 0.554 0.122 C11 RRX 30 RRX C10 C10 C 0 1 N N N 22.335 -51.058 22.529 7.081 -0.087 0.151 C10 RRX 31 RRX C9 C9 C 0 1 N N N 21.403 -50.482 21.715 8.229 0.652 0.127 C9 RRX 32 RRX C34 C34 C 0 1 N N N 21.366 -48.984 21.547 8.157 2.156 0.068 C34 RRX 33 RRX C8 C8 C 0 1 N N N 20.374 -51.363 21.113 9.479 0.009 0.156 C8 RRX 34 RRX C7 C7 C 0 1 N N N 19.311 -50.839 20.484 10.622 0.744 0.132 C7 RRX 35 RRX C6 C6 C 0 1 N N N 18.232 -51.687 19.914 11.882 0.095 0.091 C6 RRX 36 RRX C32 C32 C 0 1 N N N 16.564 -49.765 20.429 12.780 1.902 -1.337 C32 RRX 37 RRX C31 C31 C 0 1 N N N 16.411 -51.830 21.660 12.320 -0.354 -2.301 C31 RRX 38 RRX C5 C5 C 0 1 N N N 18.490 -52.788 19.110 12.183 -0.745 1.068 C5 RRX 39 RRX C33 C33 C 0 1 N N N 19.918 -53.255 18.709 11.163 -0.964 2.156 C33 RRX 40 RRX C4 C4 C 0 1 N N N 17.428 -53.690 18.507 13.478 -1.492 1.155 C4 RRX 41 RRX H1 H1 H 0 1 N N N 16.079 -51.242 18.283 14.846 0.013 -1.614 H1 RRX 42 RRX H2 H2 H 0 1 N N N 14.818 -51.609 19.509 14.636 0.618 0.049 H2 RRX 43 RRX H3 H3 H 0 1 N N N 35.570 -49.612 40.209 -15.194 1.880 0.800 H3 RRX 44 RRX H4 H4 H 0 1 N N N 15.318 -53.550 18.026 13.635 -2.106 -0.906 H4 RRX 45 RRX H5 H5 H 0 1 N N N 15.667 -53.897 19.754 15.200 -1.859 -0.092 H5 RRX 46 RRX H6 H6 H 0 1 N N N 35.144 -53.461 36.847 -11.786 -2.640 -0.664 H6 RRX 47 RRX H7 H7 H 0 1 N N N 33.649 -53.191 35.887 -13.131 -1.801 0.146 H7 RRX 48 RRX H8 H8 H 0 1 N N N 34.570 -51.789 36.530 -13.222 -2.153 -1.597 H8 RRX 49 RRX H9 H9 H 0 1 N N N 32.398 -54.279 39.286 -11.773 -0.826 -3.213 H9 RRX 50 RRX H10 H10 H 0 1 N N N 32.385 -54.699 37.539 -10.555 0.290 -2.552 H10 RRX 51 RRX H11 H11 H 0 1 N N N 33.884 -54.917 38.504 -10.386 -1.463 -2.297 H11 RRX 52 RRX H12 H12 H 0 1 N N N 33.779 -52.655 40.116 -12.542 1.452 -1.640 H12 RRX 53 RRX H13 H13 H 0 1 N N N 35.255 -52.901 39.123 -13.750 0.177 -1.938 H13 RRX 54 RRX H14 H14 H 0 1 N N N 34.912 -50.591 38.173 -13.916 -0.128 0.583 H14 RRX 55 RRX H15 H15 H 0 1 N N N 33.249 -49.161 39.223 -12.399 2.515 0.639 H15 RRX 56 RRX H16 H16 H 0 1 N N N 32.858 -50.424 40.439 -12.932 1.543 2.031 H16 RRX 57 RRX H17 H17 H 0 1 N N N 30.977 -48.999 38.973 -10.677 1.708 2.772 H17 RRX 58 RRX H18 H18 H 0 1 N N N 30.681 -49.632 37.319 -10.006 0.074 2.549 H18 RRX 59 RRX H19 H19 H 0 1 N N N 29.961 -50.462 38.740 -9.362 1.438 1.603 H19 RRX 60 RRX H20 H20 H 0 1 N N N 30.398 -53.216 37.363 -9.671 -1.878 0.199 H20 RRX 61 RRX H21 H21 H 0 1 N N N 31.622 -51.314 35.290 -8.631 1.011 0.054 H21 RRX 62 RRX H22 H22 H 0 1 N N N 29.459 -54.069 36.448 -7.236 -2.617 -0.829 H22 RRX 63 RRX H23 H23 H 0 1 N N N 28.020 -53.548 35.507 -6.352 -2.514 0.713 H23 RRX 64 RRX H24 H24 H 0 1 N N N 29.210 -54.679 34.777 -8.130 -2.600 0.710 H24 RRX 65 RRX H25 H25 H 0 1 N N N 30.229 -51.301 33.368 -6.233 1.106 0.059 H25 RRX 66 RRX H26 H26 H 0 1 N N N 27.923 -53.408 32.980 -4.883 -1.691 0.172 H26 RRX 67 RRX H27 H27 H 0 1 N N N 29.140 -51.070 31.423 -3.829 1.210 0.063 H27 RRX 68 RRX H28 H28 H 0 1 N N N 27.041 -53.964 31.813 -2.439 -2.414 -0.820 H28 RRX 69 RRX H29 H29 H 0 1 N N N 25.640 -53.277 30.922 -1.556 -2.312 0.722 H29 RRX 70 RRX H30 H30 H 0 1 N N N 26.872 -54.248 30.047 -3.334 -2.398 0.719 H30 RRX 71 RRX H31 H31 H 0 1 N N N 28.003 -50.571 29.454 -1.425 1.316 0.068 H31 RRX 72 RRX H32 H32 H 0 1 N N N 25.887 -52.618 28.370 -0.078 -1.480 0.180 H32 RRX 73 RRX H33 H33 H 0 1 N N N 26.732 -49.849 27.333 0.978 1.422 0.072 H33 RRX 74 RRX H34 H34 H 0 1 N N N 24.974 -52.262 26.343 2.325 -1.374 0.185 H34 RRX 75 RRX H36 H36 H 0 1 N N N 25.870 -48.722 25.915 3.339 2.356 1.072 H36 RRX 76 RRX H37 H37 H 0 1 N N N 25.522 -48.789 24.154 4.234 2.339 -0.467 H37 RRX 77 RRX H38 H38 H 0 1 N N N 24.203 -48.424 25.317 2.456 2.253 -0.469 H38 RRX 78 RRX H39 H39 H 0 1 N N N 23.491 -52.077 24.501 4.729 -1.268 0.189 H39 RRX 79 RRX H40 H40 H 0 1 N N N 23.687 -49.375 23.047 5.784 1.632 0.080 H40 RRX 80 RRX H42 H42 H 0 1 N N N 22.313 -52.135 22.608 7.133 -1.164 0.193 H42 RRX 81 RRX H43 H43 H 0 1 N N N 22.220 -48.534 22.074 8.136 2.558 1.081 H43 RRX 82 RRX H44 H44 H 0 1 N N N 21.422 -48.734 20.477 9.030 2.542 -0.458 H44 RRX 83 RRX H45 H45 H 0 1 N N N 20.428 -48.591 21.967 7.252 2.456 -0.461 H45 RRX 84 RRX H46 H46 H 0 1 N N N 20.481 -52.436 21.181 9.531 -1.069 0.198 H46 RRX 85 RRX H47 H47 H 0 1 N N N 19.237 -49.766 20.389 10.571 1.823 0.143 H47 RRX 86 RRX H48 H48 H 0 1 N N N 17.223 -49.379 21.221 11.786 2.197 -1.674 H48 RRX 87 RRX H49 H49 H 0 1 N N N 16.811 -49.274 19.476 13.031 2.444 -0.426 H49 RRX 88 RRX H50 H50 H 0 1 N N N 15.516 -49.555 20.689 13.510 2.137 -2.112 H50 RRX 89 RRX H51 H51 H 0 1 N N N 17.104 -51.418 22.408 12.981 -0.132 -3.138 H51 RRX 90 RRX H52 H52 H 0 1 N N N 15.381 -51.540 21.916 12.332 -1.426 -2.104 H52 RRX 91 RRX H53 H53 H 0 1 N N N 16.492 -52.927 21.651 11.305 -0.042 -2.547 H53 RRX 92 RRX H54 H54 H 0 1 N N N 20.664 -52.584 19.160 10.526 -1.808 1.893 H54 RRX 93 RRX H55 H55 H 0 1 N N N 20.083 -54.281 19.070 11.675 -1.174 3.096 H55 RRX 94 RRX H56 H56 H 0 1 N N N 20.017 -53.231 17.614 10.552 -0.068 2.267 H56 RRX 95 RRX H57 H57 H 0 1 N N N 17.614 -54.717 18.854 13.283 -2.522 1.453 H57 RRX 96 RRX H58 H58 H 0 1 N N N 17.525 -53.649 17.412 14.117 -1.017 1.899 H58 RRX 97 # # 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 RRX C4 C3 SING N N 1 RRX C4 C5 SING N N 2 RRX C33 C5 SING N N 3 RRX C3 C2 SING N N 4 RRX C5 C6 DOUB N N 5 RRX C2 C1 SING N N 6 RRX C6 C1 SING N N 7 RRX C6 C7 SING N N 8 RRX C1 C32 SING N N 9 RRX C1 C31 SING N N 10 RRX C7 C8 DOUB N E 11 RRX C8 C9 SING N N 12 RRX C34 C9 SING N N 13 RRX C9 C10 DOUB N E 14 RRX C10 C11 SING N N 15 RRX C11 C12 DOUB N E 16 RRX C12 C13 SING N N 17 RRX C35 C13 SING N N 18 RRX C13 C14 DOUB N E 19 RRX C14 C15 SING N N 20 RRX C15 C16 DOUB N E 21 RRX C16 C17 SING N N 22 RRX C17 C18 DOUB N E 23 RRX C18 C36 SING N N 24 RRX C18 C19 SING N N 25 RRX C19 C20 DOUB N E 26 RRX C20 C21 SING N N 27 RRX C21 C22 DOUB N E 28 RRX C22 C37 SING N N 29 RRX C22 C23 SING N N 30 RRX C23 C24 DOUB N E 31 RRX C40 C30 SING N N 32 RRX C24 C25 SING N N 33 RRX C25 C30 SING N N 34 RRX C25 C26 DOUB N N 35 RRX C30 C39 SING N N 36 RRX C30 C29 SING N N 37 RRX C38 C26 SING N N 38 RRX C26 C27 SING N N 39 RRX C28 C29 SING N N 40 RRX C28 C27 SING N N 41 RRX C28 O2 SING N N 42 RRX C2 H1 SING N N 43 RRX C2 H2 SING N N 44 RRX O2 H3 SING N N 45 RRX C3 H4 SING N N 46 RRX C3 H5 SING N N 47 RRX C40 H6 SING N N 48 RRX C40 H7 SING N N 49 RRX C40 H8 SING N N 50 RRX C39 H9 SING N N 51 RRX C39 H10 SING N N 52 RRX C39 H11 SING N N 53 RRX C29 H12 SING N N 54 RRX C29 H13 SING N N 55 RRX C28 H14 SING N N 56 RRX C27 H15 SING N N 57 RRX C27 H16 SING N N 58 RRX C38 H17 SING N N 59 RRX C38 H18 SING N N 60 RRX C38 H19 SING N N 61 RRX C24 H20 SING N N 62 RRX C23 H21 SING N N 63 RRX C37 H22 SING N N 64 RRX C37 H23 SING N N 65 RRX C37 H24 SING N N 66 RRX C21 H25 SING N N 67 RRX C20 H26 SING N N 68 RRX C19 H27 SING N N 69 RRX C36 H28 SING N N 70 RRX C36 H29 SING N N 71 RRX C36 H30 SING N N 72 RRX C17 H31 SING N N 73 RRX C16 H32 SING N N 74 RRX C15 H33 SING N N 75 RRX C14 H34 SING N N 76 RRX C35 H36 SING N N 77 RRX C35 H37 SING N N 78 RRX C35 H38 SING N N 79 RRX C12 H39 SING N N 80 RRX C11 H40 SING N N 81 RRX C10 H42 SING N N 82 RRX C34 H43 SING N N 83 RRX C34 H44 SING N N 84 RRX C34 H45 SING N N 85 RRX C8 H46 SING N N 86 RRX C7 H47 SING N N 87 RRX C32 H48 SING N N 88 RRX C32 H49 SING N N 89 RRX C32 H50 SING N N 90 RRX C31 H51 SING N N 91 RRX C31 H52 SING N N 92 RRX C31 H53 SING N N 93 RRX C33 H54 SING N N 94 RRX C33 H55 SING N N 95 RRX C33 H56 SING N N 96 RRX C4 H57 SING N N 97 RRX C4 H58 SING N N 98 # # 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 RRX SMILES ACDLabs 12.01 "OC2CC(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C)C)C)C(C)(C)C2)C" RRX InChI InChI 1.03 "InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1" RRX InChIKey InChI 1.03 DMASLKHVQRHNES-FKKUPVFPSA-N RRX SMILES_CANONICAL CACTVS 3.385 "CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C" RRX SMILES CACTVS 3.385 "CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C" RRX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C" RRX SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)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 RRX "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-beta,beta-caroten-3-ol" RRX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RRX "Create component" 2014-05-01 PDBJ RRX "Initial release" 2014-09-03 RCSB RRX "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RRX _pdbx_chem_comp_synonyms.name beta-Cryptoxanthin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##