data_O1C # _chem_comp.id O1C _chem_comp.name "2ALPHA-(3-HYDROXYPROPYL)-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-(3-HYDROXYPROPYL)-,(1A,2A,3B,5Z,7E)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-20 _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 O1C _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 2HB7 _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 O1C C5 C5 C 0 1 N N N 14.493 19.284 33.815 -3.666 1.507 -0.139 C5 O1C 1 O1C C10 C10 C 0 1 N N N 13.441 18.711 34.790 -3.689 0.305 -0.998 C10 O1C 2 O1C C1 C1 C 0 1 N N S 14.073 17.696 35.814 -4.390 -0.920 -0.434 C1 O1C 3 O1C C2 C2 C 0 1 N N S 14.840 16.506 35.063 -5.739 -0.478 0.142 C2 O1C 4 O1C C3 C3 C 0 1 N N R 15.917 17.127 34.047 -5.520 0.590 1.214 C3 O1C 5 O1C C4 C4 C 0 1 N N N 15.275 18.200 33.074 -4.957 1.862 0.572 C4 O1C 6 O1C C6 C6 C 0 1 N N N 14.770 20.585 33.575 -2.553 2.255 0.000 C6 O1C 7 O1C C7 C7 C 0 1 N N N 14.133 21.745 34.182 -1.324 1.879 -0.704 C7 O1C 8 O1C C8 C8 C 0 1 N N N 13.845 22.919 33.627 -0.224 2.619 -0.566 C8 O1C 9 O1C C14 C14 C 0 1 N N S 13.151 24.059 34.370 1.062 2.283 -1.261 C14 O1C 10 O1C C13 C13 C 0 1 N N R 11.726 24.431 33.684 2.127 2.119 -0.139 C13 O1C 11 O1C C12 C12 C 0 1 N N N 12.026 24.846 32.168 2.314 3.462 0.517 C12 O1C 12 O1C C11 C11 C 0 1 N N N 12.964 23.888 31.357 1.014 3.819 1.257 C11 O1C 13 O1C C9 C9 C 0 1 N N N 14.159 23.261 32.150 -0.183 3.864 0.309 C9 O1C 14 O1C C15 C15 C 0 1 N N N 12.725 23.890 35.898 1.136 0.918 -1.948 C15 O1C 15 O1C C16 C16 C 0 1 N N N 11.518 24.870 36.090 2.666 0.645 -2.006 C16 O1C 16 O1C C17 C17 C 0 1 N N R 11.322 25.574 34.697 3.301 1.483 -0.866 C17 O1C 17 O1C C19 C19 C 0 1 N N N 12.094 19.012 34.756 -3.118 0.290 -2.203 C19 O1C 18 O1C O2 O2 O 0 1 N N N 16.947 17.770 34.782 -6.765 0.889 1.847 O2 O1C 19 O1C O1 O1 O 0 1 N N N 13.100 17.142 36.656 -3.593 -1.504 0.598 O1 O1C 20 O1C C20 C20 C 0 1 N N R 9.858 26.242 34.542 4.088 0.578 0.083 C20 O1C 21 O1C C22 C22 C 0 1 N N N 8.595 25.462 35.054 5.242 -0.079 -0.677 C22 O1C 22 O1C C18 C18 C 0 1 N N N 10.723 23.181 33.607 1.575 1.128 0.888 C18 O1C 23 O1C C21 C21 C 0 1 N N N 9.815 27.642 35.231 4.647 1.412 1.238 C21 O1C 24 O1C C23 C23 C 0 1 N N N 7.392 25.638 34.097 5.952 -1.078 0.238 C23 O1C 25 O1C C24 C24 C 0 1 N N N 6.159 24.791 34.463 7.106 -1.735 -0.522 C24 O1C 26 O1C C25 C25 C 0 1 N N N 4.729 25.368 34.109 7.817 -2.734 0.393 C25 O1C 27 O1C O25 O25 O 0 1 N N N 4.479 26.556 34.842 8.329 -2.051 1.539 O25 O1C 28 O1C C27 C27 C 0 1 N N N 3.627 24.330 34.479 6.825 -3.809 0.842 C27 O1C 29 O1C C26 C26 C 0 1 N N N 4.606 25.671 32.576 8.971 -3.391 -0.367 C26 O1C 30 O1C C28 C28 C 0 1 N N N 13.865 15.533 34.250 -6.445 -1.685 0.764 C28 O1C 31 O1C C29 C29 C 0 1 N N N 14.500 14.234 33.684 -6.776 -2.701 -0.330 C29 O1C 32 O1C C30 C30 C 0 1 N N N 14.976 13.249 34.792 -7.482 -3.908 0.291 C30 O1C 33 O1C O31 O31 O 0 1 N N N 13.937 12.805 35.619 -7.792 -4.857 -0.731 O31 O1C 34 O1C H1 H1 H 0 1 N N N 14.792 18.270 36.417 -4.551 -1.647 -1.230 H1 O1C 35 O1C H2 H2 H 0 1 N N N 15.325 15.901 35.844 -6.358 -0.068 -0.656 H2 O1C 36 O1C H3 H3 H 0 1 N N N 16.310 16.294 33.446 -4.815 0.218 1.958 H3 O1C 37 O1C H41 1H4 H 0 1 N N N 16.098 18.694 32.536 -4.758 2.606 1.343 H41 O1C 38 O1C H42 2H4 H 0 1 N N N 14.585 17.680 32.393 -5.674 2.260 -0.146 H42 O1C 39 O1C H6 H6 H 0 1 N N N 15.549 20.786 32.854 -2.566 3.132 0.631 H6 O1C 40 O1C H7 H7 H 0 1 N N N 13.858 21.638 35.221 -1.310 1.003 -1.335 H7 O1C 41 O1C H14 H14 H 0 1 N N N 13.966 24.795 34.312 1.345 3.078 -1.951 H14 O1C 42 O1C H121 1H12 H 0 0 N N N 12.559 25.807 32.223 2.523 4.211 -0.246 H121 O1C 43 O1C H122 2H12 H 0 0 N N N 11.061 24.879 31.642 3.142 3.414 1.226 H122 O1C 44 O1C H111 1H11 H 0 0 N N N 13.419 24.509 30.571 1.130 4.795 1.729 H111 O1C 45 O1C H112 2H11 H 0 0 N N N 12.344 23.058 30.988 0.828 3.073 2.029 H112 O1C 46 O1C H91 1H9 H 0 1 N N N 14.402 22.311 31.652 -0.105 4.746 -0.327 H91 O1C 47 O1C H92 2H9 H 0 1 N N N 14.985 23.987 32.142 -1.101 3.923 0.893 H92 O1C 48 O1C H151 1H15 H 0 0 N N N 13.554 24.117 36.585 0.713 0.967 -2.951 H151 O1C 49 O1C H152 2H15 H 0 0 N N N 12.429 22.853 36.113 0.631 0.158 -1.351 H152 O1C 50 O1C H161 1H16 H 0 0 N N N 11.711 25.600 36.890 3.065 0.961 -2.970 H161 O1C 51 O1C H162 2H16 H 0 0 N N N 10.611 24.320 36.381 2.863 -0.415 -1.847 H162 O1C 52 O1C H17 H17 H 0 1 N N N 11.941 26.467 34.522 3.952 2.253 -1.280 H17 O1C 53 O1C H191 1H19 H 0 0 N N N 11.314 18.632 35.399 -3.148 -0.607 -2.803 H191 O1C 54 O1C H192 2H19 H 0 0 N N N 11.997 19.714 33.941 -2.627 1.175 -2.579 H192 O1C 55 O1C HO2 HO2 H 0 1 N N N 17.697 17.914 34.217 -6.584 1.562 2.518 HO2 O1C 56 O1C HO1 HO1 H 0 1 N N N 13.466 17.017 37.524 -2.757 -1.766 0.191 HO1 O1C 57 O1C H20 H20 H 0 1 N N N 9.764 26.259 33.446 3.428 -0.194 0.480 H20 O1C 58 O1C H221 1H22 H 0 0 N N N 8.315 25.865 36.039 4.851 -0.601 -1.551 H221 O1C 59 O1C H222 2H22 H 0 0 N N N 8.842 24.392 35.120 5.949 0.687 -0.997 H222 O1C 60 O1C H181 1H18 H 0 0 N N N 9.793 23.424 34.141 0.623 1.494 1.271 H181 O1C 61 O1C H182 2H18 H 0 0 N N N 11.195 22.303 34.072 1.427 0.158 0.413 H182 O1C 62 O1C H183 3H18 H 0 0 N N N 10.493 22.959 32.554 2.283 1.025 1.711 H183 O1C 63 O1C H211 1H21 H 0 0 N N N 8.907 28.177 34.917 5.307 2.184 0.841 H211 O1C 64 O1C H212 2H21 H 0 0 N N N 10.703 28.222 34.938 3.825 1.880 1.779 H212 O1C 65 O1C H213 3H21 H 0 0 N N N 9.805 27.513 36.323 5.207 0.767 1.914 H213 O1C 66 O1C H231 1H23 H 0 0 N N N 7.725 25.301 33.104 6.343 -0.557 1.112 H231 O1C 67 O1C H232 2H23 H 0 0 N N N 7.094 26.696 34.121 5.246 -1.844 0.558 H232 O1C 68 O1C H241 1H24 H 0 0 N N N 6.174 24.735 35.561 6.716 -2.257 -1.396 H241 O1C 69 O1C H242 2H24 H 0 0 N N N 6.258 23.838 33.923 7.813 -0.969 -0.842 H242 O1C 70 O1C H25 H25 H 0 1 N N N 4.423 26.351 35.768 8.948 -1.384 1.212 H25 O1C 71 O1C H271 1H27 H 0 0 N N N 3.770 23.416 33.884 6.434 -4.331 -0.032 H271 O1C 72 O1C H272 2H27 H 0 0 N N N 2.636 24.756 34.265 7.331 -4.521 1.494 H272 O1C 73 O1C H273 3H27 H 0 0 N N N 3.697 24.085 35.549 6.003 -3.341 1.384 H273 O1C 74 O1C H261 1H26 H 0 0 N N N 3.682 25.220 32.186 9.677 -2.625 -0.687 H261 O1C 75 O1C H262 2H26 H 0 0 N N N 5.473 25.247 32.048 9.477 -4.103 0.285 H262 O1C 76 O1C H263 3H26 H 0 0 N N N 4.577 26.759 32.418 8.580 -3.913 -1.241 H263 O1C 77 O1C H281 1H28 H 0 0 N N N 13.536 16.109 33.372 -5.790 -2.147 1.503 H281 O1C 78 O1C H282 2H28 H 0 0 N N N 13.061 15.230 34.937 -7.365 -1.358 1.248 H282 O1C 79 O1C H291 1H29 H 0 0 N N N 15.387 14.528 33.103 -7.431 -2.239 -1.069 H291 O1C 80 O1C H292 2H29 H 0 0 N N N 13.745 13.722 33.069 -5.856 -3.028 -0.814 H292 O1C 81 O1C H301 1H30 H 0 0 N N N 15.693 13.790 35.427 -6.828 -4.370 1.030 H301 O1C 82 O1C H302 2H30 H 0 0 N N N 15.426 12.372 34.303 -8.402 -3.581 0.775 H302 O1C 83 O1C H31 H31 H 0 1 N N N 14.259 12.704 36.507 -8.234 -5.600 -0.298 H31 O1C 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 O1C C5 C10 SING N N 1 O1C C5 C4 SING N N 2 O1C C5 C6 DOUB N Z 3 O1C C10 C1 SING N N 4 O1C C10 C19 DOUB N N 5 O1C C1 C2 SING N N 6 O1C C1 O1 SING N N 7 O1C C1 H1 SING N N 8 O1C C2 C3 SING N N 9 O1C C2 C28 SING N N 10 O1C C2 H2 SING N N 11 O1C C3 C4 SING N N 12 O1C C3 O2 SING N N 13 O1C C3 H3 SING N N 14 O1C C4 H41 SING N N 15 O1C C4 H42 SING N N 16 O1C C6 C7 SING N N 17 O1C C6 H6 SING N N 18 O1C C7 C8 DOUB N E 19 O1C C7 H7 SING N N 20 O1C C8 C14 SING N N 21 O1C C8 C9 SING N N 22 O1C C14 C13 SING N N 23 O1C C14 C15 SING N N 24 O1C C14 H14 SING N N 25 O1C C13 C12 SING N N 26 O1C C13 C17 SING N N 27 O1C C13 C18 SING N N 28 O1C C12 C11 SING N N 29 O1C C12 H121 SING N N 30 O1C C12 H122 SING N N 31 O1C C11 C9 SING N N 32 O1C C11 H111 SING N N 33 O1C C11 H112 SING N N 34 O1C C9 H91 SING N N 35 O1C C9 H92 SING N N 36 O1C C15 C16 SING N N 37 O1C C15 H151 SING N N 38 O1C C15 H152 SING N N 39 O1C C16 C17 SING N N 40 O1C C16 H161 SING N N 41 O1C C16 H162 SING N N 42 O1C C17 C20 SING N N 43 O1C C17 H17 SING N N 44 O1C C19 H191 SING N N 45 O1C C19 H192 SING N N 46 O1C O2 HO2 SING N N 47 O1C O1 HO1 SING N N 48 O1C C20 C22 SING N N 49 O1C C20 C21 SING N N 50 O1C C20 H20 SING N N 51 O1C C22 C23 SING N N 52 O1C C22 H221 SING N N 53 O1C C22 H222 SING N N 54 O1C C18 H181 SING N N 55 O1C C18 H182 SING N N 56 O1C C18 H183 SING N N 57 O1C C21 H211 SING N N 58 O1C C21 H212 SING N N 59 O1C C21 H213 SING N N 60 O1C C23 C24 SING N N 61 O1C C23 H231 SING N N 62 O1C C23 H232 SING N N 63 O1C C24 C25 SING N N 64 O1C C24 H241 SING N N 65 O1C C24 H242 SING N N 66 O1C C25 O25 SING N N 67 O1C C25 C27 SING N N 68 O1C C25 C26 SING N N 69 O1C O25 H25 SING N N 70 O1C C27 H271 SING N N 71 O1C C27 H272 SING N N 72 O1C C27 H273 SING N N 73 O1C C26 H261 SING N N 74 O1C C26 H262 SING N N 75 O1C C26 H263 SING N N 76 O1C C28 C29 SING N N 77 O1C C28 H281 SING N N 78 O1C C28 H282 SING N N 79 O1C C29 C30 SING N N 80 O1C C29 H291 SING N N 81 O1C C29 H292 SING N N 82 O1C C30 O31 SING N N 83 O1C C30 H301 SING N N 84 O1C C30 H302 SING N N 85 O1C O31 H31 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 O1C SMILES ACDLabs 10.04 "OC1CC(\C(=C)C(O)C1CCCO)=C\C=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23" O1C SMILES_CANONICAL CACTVS 3.341 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3C[C@@H](O)[C@H](CCCO)[C@H](O)C/3=C" O1C SMILES CACTVS 3.341 "C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](CCCO)[CH](O)C3=C" O1C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)CCCO)O)C" O1C SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)CCCO)O)C" O1C InChI InChI 1.03 "InChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h12-13,20,24-28,31-34H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24+,25-,26+,27-,28-,30-/m1/s1" O1C InChIKey InChI 1.03 QOVWEUHJARWCDV-RQSRSJTKSA-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 O1C "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropyl)-9,10-secocholesta-5,7,10-triene-1,3,25-triol" O1C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2S,3S,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]-2-(3-hydroxypropyl)-4-methylidene-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 O1C "Create component" 2006-06-20 RCSB O1C "Modify descriptor" 2011-06-04 RCSB O1C "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id O1C _pdbx_chem_comp_synonyms.name "9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPYL)-,(1A,2A,3B,5Z,7E)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##