data_C3O # _chem_comp.id C3O _chem_comp.name "2ALPHA-PROPOXY-1ALPHA,25-DIHYDROXYVITAMIN D3" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H50 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPOXY-,(1A,2A,3B,5Z,7E)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-19 _chem_comp.pdbx_modified_date 2021-03-13 _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 474.716 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C3O _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 2HAS _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 C3O C5 C5 C 0 1 N N N 14.574 19.668 33.594 3.642 1.378 0.130 C5 C3O 1 C3O C4 C4 C 0 1 N N N 15.415 18.677 32.766 4.934 1.718 -0.585 C4 C3O 2 C3O C3 C3 C 0 1 N N R 16.049 17.504 33.622 5.478 0.440 -1.232 C3 C3O 3 C3O C2 C2 C 0 1 N N S 14.940 16.819 34.552 5.687 -0.633 -0.163 C2 C3O 4 C3O C1 C1 C 0 1 N N R 14.168 17.887 35.461 4.334 -1.058 0.415 C1 C3O 5 C3O C10 C10 C 0 1 N N N 13.543 18.998 34.533 3.650 0.171 0.981 C10 C3O 6 C3O C6 C6 C 0 1 N N N 14.805 20.994 33.439 2.537 2.141 -0.005 C6 C3O 7 C3O C7 C7 C 0 1 N N N 14.151 22.118 34.104 1.307 1.780 0.702 C7 C3O 8 C3O C8 C8 C 0 1 N N N 13.881 23.336 33.601 0.216 2.534 0.569 C8 C3O 9 C3O C14 C14 C 0 1 N N S 13.177 24.452 34.373 -1.074 2.211 1.263 C14 C3O 10 C3O C13 C13 C 0 1 N N R 11.770 24.844 33.668 -2.131 2.058 0.140 C13 C3O 11 C3O C12 C12 C 0 1 N N N 12.125 25.361 32.200 -2.315 3.412 -0.504 C12 C3O 12 C3O C11 C11 C 0 1 N N N 13.114 24.482 31.361 -1.013 3.753 -1.247 C11 C3O 13 C3O C9 C9 C 0 1 N N N 14.243 23.756 32.150 0.188 3.781 -0.303 C9 C3O 14 C3O C15 C15 C 0 1 N N N 12.726 24.240 35.889 -1.148 0.846 1.944 C15 C3O 15 C3O C16 C16 C 0 1 N N N 11.477 25.157 36.078 -2.681 0.594 2.011 C16 C3O 16 C3O C17 C17 C 0 1 N N R 11.303 25.918 34.719 -3.311 1.440 0.873 C17 C3O 17 C3O C19 C19 C 0 1 N N N 12.198 19.297 34.561 3.081 0.162 2.187 C19 C3O 18 C3O O2 O2 O 0 1 N N N 17.072 18.030 34.438 6.725 0.726 -1.869 O2 C3O 19 C3O O1 O1 O 0 1 N N N 13.172 17.198 36.184 3.524 -1.628 -0.615 O1 C3O 20 C3O C20 C20 C 0 1 N N R 9.824 26.544 34.534 -4.116 0.547 -0.073 C20 C3O 21 C3O C22 C22 C 0 1 N N N 8.600 25.732 35.064 -5.297 -0.064 0.683 C22 C3O 22 C3O C18 C18 C 0 1 N N N 10.795 23.573 33.477 -1.610 1.068 -0.904 C18 C3O 23 C3O C21 C21 C 0 1 N N N 9.736 27.939 35.187 -4.637 1.383 -1.244 C21 C3O 24 C3O C23 C23 C 0 1 N N N 7.418 25.784 34.085 -6.029 -1.053 -0.226 C23 C3O 25 C3O C24 C24 C 0 1 N N N 6.191 24.989 34.546 -7.210 -1.664 0.530 C24 C3O 26 C3O C25 C25 C 0 1 N N N 4.753 25.527 34.140 -7.942 -2.653 -0.379 C25 C3O 27 C3O O25 O25 O 0 1 N N N 4.493 26.789 34.742 -8.421 -1.969 -1.539 O25 C3O 28 C3O C27 C27 C 0 1 N N N 3.662 24.528 34.622 -6.979 -3.764 -0.804 C27 C3O 29 C3O C26 C26 C 0 1 N N N 4.632 25.654 32.590 -9.123 -3.264 0.377 C26 C3O 30 C3O O28 O28 O 0 1 N N N 14.046 16.152 33.669 6.331 -1.767 -0.748 O28 C3O 31 C3O C29 C29 C 0 1 N N N 13.743 14.784 33.849 7.114 -2.374 0.282 C29 C3O 32 C3O C30 C30 C 0 1 N N N 14.762 13.912 33.051 7.833 -3.602 -0.282 C30 C3O 33 C3O C31 C31 C 0 1 N N N 15.604 12.974 33.925 8.671 -4.252 0.821 C31 C3O 34 C3O H41 1H4 H 0 1 N N N 16.250 19.247 32.332 5.659 2.105 0.131 H41 C3O 35 C3O H42 2H4 H 0 1 N N N 14.760 18.228 32.005 4.743 2.466 -1.355 H42 C3O 36 C3O H3 H3 H 0 1 N N N 16.456 16.745 32.937 4.767 0.079 -1.975 H3 C3O 37 C3O H2 H2 H 0 1 N N N 15.407 16.119 35.260 6.313 -0.233 0.634 H2 C3O 38 C3O H1 H1 H 0 1 N N N 14.849 18.382 36.168 4.489 -1.790 1.208 H1 C3O 39 C3O H6 H6 H 0 1 N N N 15.576 21.255 32.729 2.561 3.019 -0.635 H6 C3O 40 C3O H7 H7 H 0 1 N N N 13.846 21.950 35.127 1.284 0.903 1.332 H7 C3O 41 C3O H14 H14 H 0 1 N N N 13.994 25.188 34.361 -1.346 3.005 1.959 H14 C3O 42 C3O H121 1H12 H 0 0 N N N 12.640 26.322 32.345 -2.512 4.162 0.261 H121 C3O 43 C3O H122 2H12 H 0 0 N N N 11.181 25.411 31.638 -3.145 3.376 -1.210 H122 C3O 44 C3O H111 1H11 H 0 0 N N N 13.630 25.182 30.687 -1.118 4.731 -1.717 H111 C3O 45 C3O H112 2H11 H 0 0 N N N 12.515 23.705 30.863 -0.839 3.005 -2.021 H112 C3O 46 C3O H91 1H9 H 0 1 N N N 14.446 22.823 31.604 0.123 4.663 0.334 H91 C3O 47 C3O H92 2H9 H 0 1 N N N 15.100 24.443 32.208 1.105 3.829 -0.890 H92 C3O 48 C3O H151 1H15 H 0 0 N N N 13.531 24.495 36.594 -0.720 0.890 2.946 H151 C3O 49 C3O H152 2H15 H 0 0 N N N 12.472 23.187 36.079 -0.656 0.079 1.346 H152 C3O 50 C3O H161 1H16 H 0 0 N N N 11.610 25.854 36.919 -3.072 0.915 2.976 H161 C3O 51 C3O H162 2H16 H 0 0 N N N 10.584 24.557 36.307 -2.894 -0.463 1.853 H162 C3O 52 C3O H17 H17 H 0 1 N N N 11.900 26.837 34.619 -3.948 2.220 1.290 H17 C3O 53 C3O H191 1H19 H 0 0 N N N 11.435 18.855 35.184 2.600 1.053 2.563 H191 C3O 54 C3O H192 2H19 H 0 0 N N N 12.079 20.073 33.820 3.102 -0.735 2.787 H192 C3O 55 C3O HO2 HO2 H 0 1 N N N 17.860 18.148 33.921 6.550 1.405 -2.534 HO2 C3O 56 C3O HO1 HO1 H 0 1 N N N 13.474 17.043 37.071 2.680 -1.865 -0.208 HO1 C3O 57 C3O H20 H20 H 0 1 N N N 9.732 26.548 33.438 -3.476 -0.250 -0.452 H20 C3O 58 C3O H221 1H22 H 0 0 N N N 8.278 26.177 36.017 -4.932 -0.586 1.568 H221 C3O 59 C3O H222 2H22 H 0 0 N N N 8.903 24.683 35.197 -5.983 0.727 0.986 H222 C3O 60 C3O H181 1H18 H 0 0 N N N 9.858 23.744 34.027 -0.661 1.426 -1.303 H181 C3O 61 C3O H182 2H18 H 0 0 N N N 11.289 22.670 33.866 -1.464 0.093 -0.439 H182 C3O 62 C3O H183 3H18 H 0 0 N N N 10.573 23.438 32.408 -2.335 0.980 -1.714 H183 C3O 63 C3O H211 1H21 H 0 0 N N N 8.818 28.444 34.851 -5.277 2.180 -0.865 H211 C3O 64 C3O H212 2H21 H 0 0 N N N 10.612 28.537 34.894 -3.795 1.818 -1.783 H212 C3O 65 C3O H213 3H21 H 0 0 N N N 9.715 27.831 36.282 -5.210 0.746 -1.918 H213 C3O 66 C3O H231 1H23 H 0 0 N N N 7.760 25.328 33.144 -6.394 -0.531 -1.111 H231 C3O 67 C3O H232 2H23 H 0 0 N N N 7.118 26.836 33.971 -5.343 -1.844 -0.529 H232 C3O 68 C3O H241 1H24 H 0 0 N N N 6.213 25.055 35.644 -6.845 -2.185 1.415 H241 C3O 69 C3O H242 2H24 H 0 0 N N N 6.286 23.983 34.112 -7.896 -0.872 0.833 H242 C3O 70 C3O H25 H25 H 0 1 N N N 4.435 26.685 35.684 -9.023 -1.279 -1.227 H25 C3O 71 C3O H271 1H27 H 0 0 N N N 3.723 23.604 34.028 -6.614 -4.285 0.081 H271 C3O 72 C3O H272 2H27 H 0 0 N N N 2.668 24.981 34.494 -7.500 -4.468 -1.452 H272 C3O 73 C3O H273 3H27 H 0 0 N N N 3.824 24.292 35.684 -6.137 -3.328 -1.343 H273 C3O 74 C3O H261 1H26 H 0 0 N N N 3.708 25.161 32.253 -9.809 -2.472 0.680 H261 C3O 75 C3O H262 2H26 H 0 0 N N N 5.499 25.173 32.114 -9.644 -3.968 -0.271 H262 C3O 76 C3O H263 3H26 H 0 0 N N N 4.604 26.717 32.310 -8.758 -3.785 1.262 H263 C3O 77 C3O H291 1H29 H 0 0 N N N 12.725 14.584 33.482 6.463 -2.679 1.101 H291 C3O 78 C3O H292 2H29 H 0 0 N N N 13.806 14.533 34.918 7.849 -1.659 0.649 H292 C3O 79 C3O H301 1H30 H 0 0 N N N 15.461 14.606 32.561 8.484 -3.297 -1.101 H301 C3O 80 C3O H302 2H30 H 0 0 N N N 14.195 13.294 32.339 7.097 -4.317 -0.649 H302 C3O 81 C3O H311 1H31 H 0 0 N N N 15.054 12.743 34.849 9.407 -3.536 1.188 H311 C3O 82 C3O H312 2H31 H 0 0 N N N 16.556 13.464 34.177 8.020 -4.557 1.640 H312 C3O 83 C3O H313 3H31 H 0 0 N N N 15.806 12.043 33.376 9.183 -5.126 0.420 H313 C3O 84 # # 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 C3O C5 C4 SING N N 1 C3O C5 C10 SING N N 2 C3O C5 C6 DOUB N Z 3 C3O C4 C3 SING N N 4 C3O C4 H41 SING N N 5 C3O C4 H42 SING N N 6 C3O C3 C2 SING N N 7 C3O C3 O2 SING N N 8 C3O C3 H3 SING N N 9 C3O C2 C1 SING N N 10 C3O C2 O28 SING N N 11 C3O C2 H2 SING N N 12 C3O C1 C10 SING N N 13 C3O C1 O1 SING N N 14 C3O C1 H1 SING N N 15 C3O C10 C19 DOUB N N 16 C3O C6 C7 SING N N 17 C3O C6 H6 SING N N 18 C3O C7 C8 DOUB N E 19 C3O C7 H7 SING N N 20 C3O C8 C14 SING N N 21 C3O C8 C9 SING N N 22 C3O C14 C13 SING N N 23 C3O C14 C15 SING N N 24 C3O C14 H14 SING N N 25 C3O C13 C12 SING N N 26 C3O C13 C17 SING N N 27 C3O C13 C18 SING N N 28 C3O C12 C11 SING N N 29 C3O C12 H121 SING N N 30 C3O C12 H122 SING N N 31 C3O C11 C9 SING N N 32 C3O C11 H111 SING N N 33 C3O C11 H112 SING N N 34 C3O C9 H91 SING N N 35 C3O C9 H92 SING N N 36 C3O C15 C16 SING N N 37 C3O C15 H151 SING N N 38 C3O C15 H152 SING N N 39 C3O C16 C17 SING N N 40 C3O C16 H161 SING N N 41 C3O C16 H162 SING N N 42 C3O C17 C20 SING N N 43 C3O C17 H17 SING N N 44 C3O C19 H191 SING N N 45 C3O C19 H192 SING N N 46 C3O O2 HO2 SING N N 47 C3O O1 HO1 SING N N 48 C3O C20 C22 SING N N 49 C3O C20 C21 SING N N 50 C3O C20 H20 SING N N 51 C3O C22 C23 SING N N 52 C3O C22 H221 SING N N 53 C3O C22 H222 SING N N 54 C3O C18 H181 SING N N 55 C3O C18 H182 SING N N 56 C3O C18 H183 SING N N 57 C3O C21 H211 SING N N 58 C3O C21 H212 SING N N 59 C3O C21 H213 SING N N 60 C3O C23 C24 SING N N 61 C3O C23 H231 SING N N 62 C3O C23 H232 SING N N 63 C3O C24 C25 SING N N 64 C3O C24 H241 SING N N 65 C3O C24 H242 SING N N 66 C3O C25 O25 SING N N 67 C3O C25 C27 SING N N 68 C3O C25 C26 SING N N 69 C3O O25 H25 SING N N 70 C3O C27 H271 SING N N 71 C3O C27 H272 SING N N 72 C3O C27 H273 SING N N 73 C3O C26 H261 SING N N 74 C3O C26 H262 SING N N 75 C3O C26 H263 SING N N 76 C3O O28 C29 SING N N 77 C3O C29 C30 SING N N 78 C3O C29 H291 SING N N 79 C3O C29 H292 SING N N 80 C3O C30 C31 SING N N 81 C3O C30 H301 SING N N 82 C3O C30 H302 SING N N 83 C3O C31 H311 SING N N 84 C3O C31 H312 SING N N 85 C3O C31 H313 SING N N 86 # # 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 C3O SMILES ACDLabs 10.04 "O(CCC)C3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C" C3O SMILES_CANONICAL CACTVS 3.341 "CCCO[C@H]1[C@H](O)C\C(=C\C=C\2CCC[C@]3(C)[C@H](CC[C@@H]\23)[C@H](C)CCCC(C)(C)O)C(=C)[C@H]1O" C3O SMILES CACTVS 3.341 "CCCO[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH](CC[CH]23)[CH](C)CCCC(C)(C)O)C(=C)[CH]1O" C3O SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCO[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O" C3O SMILES "OpenEye OEToolkits" 1.5.0 "CCCOC1C(CC(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)C(=C)C1O)O" C3O InChI InChI 1.03 "InChI=1S/C30H50O4/c1-7-18-34-28-26(31)19-23(21(3)27(28)32)13-12-22-11-9-17-30(6)24(14-15-25(22)30)20(2)10-8-16-29(4,5)33/h12-13,20,24-28,31-33H,3,7-11,14-19H2,1-2,4-6H3/b22-12+,23-13-/t20-,24-,25+,26-,27-,28+,30-/m1/s1" C3O InChIKey InChI 1.03 DSWDAXGEZVIPHP-BRDKTQIRSA-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 C3O "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2S,3R,5Z,7E,14beta,17alpha)-2-propoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol" C3O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-propoxy-cyclohexane-1,3-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C3O "Create component" 2006-06-19 RCSB C3O "Modify descriptor" 2011-06-04 RCSB C3O "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C3O _pdbx_chem_comp_synonyms.name "9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-PROPOXY-,(1A,2A,3B,5Z,7E)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##