data_OCC # _chem_comp.id OCC _chem_comp.name "2ALPHA-(3-HYDROXYPROPOXY)-1ALPHA,25-DIHYDROXYVITAMIN D3" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H50 O5" _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-HYDROXYPROPOXY)-,(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 490.715 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OCC _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 2HAR _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 OCC C5 C5 C 0 1 N N N 14.580 19.458 33.508 -3.219 1.782 -0.125 C5 OCC 1 OCC C10 C10 C 0 1 N N N 13.547 18.787 34.456 -3.310 0.571 -0.967 C10 OCC 2 OCC C1 C1 C 0 1 N N R 14.199 17.685 35.362 -4.072 -0.607 -0.382 C1 OCC 3 OCC C2 C2 C 0 1 N N S 14.906 16.623 34.422 -5.392 -0.087 0.195 C2 OCC 4 OCC C3 C3 C 0 1 N N R 15.999 17.298 33.527 -5.110 0.983 1.251 C3 OCC 5 OCC C4 C4 C 0 1 N N N 15.434 18.476 32.670 -4.485 2.214 0.588 C4 OCC 6 OCC C6 C6 C 0 1 N N N 14.830 20.772 33.324 -2.067 2.473 -0.002 C6 OCC 7 OCC C7 C7 C 0 1 N N N 14.172 21.892 33.986 -0.865 2.023 -0.708 C7 OCC 8 OCC C8 C8 C 0 1 N N N 13.911 23.084 33.467 0.274 2.705 -0.586 C8 OCC 9 OCC C14 C14 C 0 1 N N S 13.196 24.204 34.248 1.536 2.293 -1.284 C14 OCC 10 OCC C13 C13 C 0 1 N N R 11.792 24.571 33.570 2.598 2.088 -0.165 C13 OCC 11 OCC C12 C12 C 0 1 N N N 12.147 25.073 32.076 2.860 3.429 0.471 C12 OCC 12 OCC C11 C11 C 0 1 N N N 13.065 24.121 31.215 1.584 3.864 1.213 C11 OCC 13 OCC C9 C9 C 0 1 N N N 14.275 23.512 32.004 0.386 3.958 0.271 C9 OCC 14 OCC C15 C15 C 0 1 N N N 12.778 23.972 35.786 1.534 0.916 -1.951 C15 OCC 15 OCC C16 C16 C 0 1 N N N 11.526 24.879 35.966 3.047 0.563 -2.015 C16 OCC 16 OCC C17 C17 C 0 1 N N R 11.366 25.623 34.600 3.733 1.382 -0.890 C17 OCC 17 OCC C19 C19 C 0 1 N N N 12.182 19.076 34.482 -2.749 0.510 -2.175 C19 OCC 18 OCC O2 O2 O 0 1 N N N 17.045 17.813 34.374 -6.334 1.356 1.886 O2 OCC 19 OCC O1 O1 O 0 1 N N N 13.203 17.049 36.135 -3.300 -1.218 0.654 O1 OCC 20 OCC C20 C20 C 0 1 N N R 9.881 26.235 34.392 4.476 0.449 0.068 C20 OCC 21 OCC C22 C22 C 0 1 N N N 8.595 25.546 34.958 5.590 -0.278 -0.689 C22 OCC 22 OCC C18 C18 C 0 1 N N N 10.786 23.299 33.401 2.001 1.142 0.879 C18 OCC 23 OCC C21 C21 C 0 1 N N N 9.867 27.687 34.933 5.086 1.269 1.208 C21 OCC 24 OCC C23 C23 C 0 1 N N N 7.380 25.683 34.046 6.252 -1.301 0.236 C23 OCC 25 OCC C24 C24 C 0 1 N N N 6.192 24.765 34.390 7.365 -2.027 -0.521 C24 OCC 26 OCC C25 C25 C 0 1 N N N 4.798 25.295 33.959 8.028 -3.050 0.404 C25 OCC 27 OCC O25 O25 O 0 1 N N N 4.550 26.563 34.603 7.081 -4.064 0.749 O25 OCC 28 OCC C27 C27 C 0 1 N N N 3.699 24.327 34.373 9.220 -3.688 -0.312 C27 OCC 29 OCC C26 C26 C 0 1 N N N 4.682 25.524 32.443 8.511 -2.350 1.675 C26 OCC 30 OCC O28 O28 O 0 1 N N N 14.021 16.003 33.436 -6.106 -1.170 0.795 O28 OCC 31 OCC C29 C29 C 0 1 N N N 13.459 14.730 33.761 -6.927 -1.739 -0.226 C29 OCC 32 OCC C30 C30 C 0 1 N N N 14.425 13.593 33.380 -7.723 -2.911 0.353 C30 OCC 33 OCC C31 C31 C 0 1 N N N 14.903 12.790 34.608 -8.602 -3.520 -0.740 C31 OCC 34 OCC O32 O32 O 0 1 N N N 13.803 12.433 35.477 -9.345 -4.614 -0.199 O32 OCC 35 OCC H1 H1 H 0 1 N N N 14.934 18.141 36.041 -4.276 -1.336 -1.167 H1 OCC 36 OCC H2 H2 H 0 1 N N N 15.293 15.881 35.136 -5.993 0.344 -0.606 H2 OCC 37 OCC H3 H3 H 0 1 N N N 16.376 16.529 32.837 -4.422 0.584 1.996 H3 OCC 38 OCC H41 1H4 H 0 1 N N N 16.288 19.036 32.262 -4.242 2.957 1.348 H41 OCC 39 OCC H42 2H4 H 0 1 N N N 14.803 18.056 31.873 -5.185 2.639 -0.132 H42 OCC 40 OCC H6 H6 H 0 1 N N N 15.601 21.020 32.609 -2.031 3.357 0.617 H6 OCC 41 OCC H7 H7 H 0 1 N N N 13.864 21.734 35.009 -0.901 1.138 -1.326 H7 OCC 42 OCC H14 H14 H 0 1 N N N 13.991 24.963 34.219 1.856 3.062 -1.986 H14 OCC 43 OCC H121 1H12 H 0 0 N N N 12.722 26.002 32.205 3.103 4.155 -0.304 H121 OCC 44 OCC H122 2H12 H 0 0 N N N 11.196 25.184 31.535 3.687 3.347 1.176 H122 OCC 45 OCC H111 1H11 H 0 0 N N N 13.488 24.732 30.404 1.754 4.838 1.670 H111 OCC 46 OCC H112 2H11 H 0 0 N N N 12.444 23.289 30.852 1.364 3.138 1.996 H112 OCC 47 OCC H91 1H9 H 0 1 N N N 14.593 22.606 31.467 0.506 4.826 -0.377 H91 OCC 48 OCC H92 2H9 H 0 1 N N N 15.069 24.272 32.056 -0.525 4.074 0.859 H92 OCC 49 OCC H151 1H15 H 0 0 N N N 13.587 24.221 36.488 1.108 0.973 -2.953 H151 OCC 50 OCC H152 2H15 H 0 0 N N N 12.542 22.916 35.984 0.993 0.192 -1.342 H152 OCC 51 OCC H161 1H16 H 0 0 N N N 11.643 25.580 36.805 3.456 0.843 -2.985 H161 OCC 52 OCC H162 2H16 H 0 0 N N N 10.633 24.278 36.194 3.190 -0.504 -1.842 H162 OCC 53 OCC H17 H17 H 0 1 N N N 11.985 26.528 34.516 4.421 2.111 -1.318 H17 OCC 54 OCC H191 1H19 H 0 0 N N N 11.422 18.627 35.104 -2.829 -0.393 -2.762 H191 OCC 55 OCC H192 2H19 H 0 0 N N N 12.058 19.851 33.740 -2.214 1.363 -2.565 H192 OCC 56 OCC HO2 HO2 H 0 1 N N N 17.839 17.926 33.864 -6.114 2.026 2.547 HO2 OCC 57 OCC HO1 HO1 H 0 1 N N N 13.528 16.906 37.016 -2.481 -1.530 0.246 HO1 OCC 58 OCC H20 H20 H 0 1 N N N 9.770 26.082 33.308 3.779 -0.282 0.479 H20 OCC 59 OCC H221 1H22 H 0 0 N N N 8.348 26.045 35.907 5.167 -0.790 -1.553 H221 OCC 60 OCC H222 2H22 H 0 0 N N N 8.808 24.474 35.086 6.334 0.445 -1.023 H222 OCC 61 OCC H181 1H18 H 0 0 N N N 9.853 23.494 33.950 1.072 1.563 1.262 H181 OCC 62 OCC H182 2H18 H 0 0 N N N 11.267 22.395 33.804 1.799 0.175 0.418 H182 OCC 63 OCC H183 3H18 H 0 0 N N N 10.559 23.149 32.335 2.707 1.013 1.699 H183 OCC 64 OCC H211 1H21 H 0 0 N N N 8.965 28.204 34.572 5.783 1.999 0.797 H211 OCC 65 OCC H212 2H21 H 0 0 N N N 10.762 28.219 34.578 4.293 1.786 1.747 H212 OCC 66 OCC H213 3H21 H 0 0 N N N 9.864 27.669 36.033 5.616 0.604 1.890 H213 OCC 67 OCC H231 1H23 H 0 0 N N N 7.715 25.388 33.041 6.675 -0.788 1.100 H231 OCC 68 OCC H232 2H23 H 0 0 N N N 7.028 26.723 34.116 5.508 -2.024 0.570 H232 OCC 69 OCC H241 1H24 H 0 0 N N N 6.168 24.692 35.487 6.942 -2.540 -1.385 H241 OCC 70 OCC H242 2H24 H 0 0 N N N 6.355 23.805 33.878 8.109 -1.304 -0.855 H242 OCC 71 OCC H25 H25 H 0 1 N N N 4.496 26.436 35.543 6.803 -4.479 -0.078 H25 OCC 72 OCC H271 1H27 H 0 0 N N N 3.786 23.401 33.786 9.942 -2.915 -0.575 H271 OCC 73 OCC H272 2H27 H 0 0 N N N 2.717 24.787 34.189 9.692 -4.417 0.347 H272 OCC 74 OCC H273 3H27 H 0 0 N N N 3.799 24.093 35.443 8.875 -4.187 -1.217 H273 OCC 75 OCC H261 1H26 H 0 0 N N N 3.759 25.056 32.071 7.662 -1.895 2.185 H261 OCC 76 OCC H262 2H26 H 0 0 N N N 5.550 25.076 31.937 8.983 -3.079 2.335 H262 OCC 77 OCC H263 3H26 H 0 0 N N N 4.654 26.604 32.236 9.233 -1.577 1.412 H263 OCC 78 OCC H291 1H29 H 0 0 N N N 12.523 14.602 33.197 -7.616 -0.983 -0.602 H291 OCC 79 OCC H292 2H29 H 0 0 N N N 13.265 14.689 34.843 -6.298 -2.095 -1.042 H292 OCC 80 OCC H301 1H30 H 0 0 N N N 15.310 14.046 32.909 -7.034 -3.667 0.729 H301 OCC 81 OCC H302 2H30 H 0 0 N N N 13.904 12.907 32.696 -8.352 -2.555 1.169 H302 OCC 82 OCC H311 1H31 H 0 0 N N N 15.602 13.419 35.179 -9.291 -2.764 -1.116 H311 OCC 83 OCC H312 2H31 H 0 0 N N N 15.390 11.868 34.259 -7.974 -3.876 -1.556 H312 OCC 84 OCC H32 H32 H 0 1 N N N 14.117 12.355 36.370 -9.885 -4.969 -0.919 H32 OCC 85 # # 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 OCC C5 C10 SING N N 1 OCC C5 C4 SING N N 2 OCC C5 C6 DOUB N Z 3 OCC C10 C1 SING N N 4 OCC C10 C19 DOUB N N 5 OCC C1 C2 SING N N 6 OCC C1 O1 SING N N 7 OCC C1 H1 SING N N 8 OCC C2 C3 SING N N 9 OCC C2 O28 SING N N 10 OCC C2 H2 SING N N 11 OCC C3 C4 SING N N 12 OCC C3 O2 SING N N 13 OCC C3 H3 SING N N 14 OCC C4 H41 SING N N 15 OCC C4 H42 SING N N 16 OCC C6 C7 SING N N 17 OCC C6 H6 SING N N 18 OCC C7 C8 DOUB N E 19 OCC C7 H7 SING N N 20 OCC C8 C14 SING N N 21 OCC C8 C9 SING N N 22 OCC C14 C13 SING N N 23 OCC C14 C15 SING N N 24 OCC C14 H14 SING N N 25 OCC C13 C12 SING N N 26 OCC C13 C17 SING N N 27 OCC C13 C18 SING N N 28 OCC C12 C11 SING N N 29 OCC C12 H121 SING N N 30 OCC C12 H122 SING N N 31 OCC C11 C9 SING N N 32 OCC C11 H111 SING N N 33 OCC C11 H112 SING N N 34 OCC C9 H91 SING N N 35 OCC C9 H92 SING N N 36 OCC C15 C16 SING N N 37 OCC C15 H151 SING N N 38 OCC C15 H152 SING N N 39 OCC C16 C17 SING N N 40 OCC C16 H161 SING N N 41 OCC C16 H162 SING N N 42 OCC C17 C20 SING N N 43 OCC C17 H17 SING N N 44 OCC C19 H191 SING N N 45 OCC C19 H192 SING N N 46 OCC O2 HO2 SING N N 47 OCC O1 HO1 SING N N 48 OCC C20 C22 SING N N 49 OCC C20 C21 SING N N 50 OCC C20 H20 SING N N 51 OCC C22 C23 SING N N 52 OCC C22 H221 SING N N 53 OCC C22 H222 SING N N 54 OCC C18 H181 SING N N 55 OCC C18 H182 SING N N 56 OCC C18 H183 SING N N 57 OCC C21 H211 SING N N 58 OCC C21 H212 SING N N 59 OCC C21 H213 SING N N 60 OCC C23 C24 SING N N 61 OCC C23 H231 SING N N 62 OCC C23 H232 SING N N 63 OCC C24 C25 SING N N 64 OCC C24 H241 SING N N 65 OCC C24 H242 SING N N 66 OCC C25 O25 SING N N 67 OCC C25 C27 SING N N 68 OCC C25 C26 SING N N 69 OCC O25 H25 SING N N 70 OCC C27 H271 SING N N 71 OCC C27 H272 SING N N 72 OCC C27 H273 SING N N 73 OCC C26 H261 SING N N 74 OCC C26 H262 SING N N 75 OCC C26 H263 SING N N 76 OCC O28 C29 SING N N 77 OCC C29 C30 SING N N 78 OCC C29 H291 SING N N 79 OCC C29 H292 SING N N 80 OCC C30 C31 SING N N 81 OCC C30 H301 SING N N 82 OCC C30 H302 SING N N 83 OCC C31 O32 SING N N 84 OCC C31 H311 SING N N 85 OCC C31 H312 SING N N 86 OCC O32 H32 SING N N 87 # # 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 OCC SMILES ACDLabs 10.04 "O(CCCO)C3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C" OCC 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](OCCCO)[C@H](O)C/3=C" OCC SMILES CACTVS 3.341 "C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCCCO)[CH](O)C3=C" OCC 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)OCCCO)O)C" OCC SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C" OCC InChI InChI 1.03 "InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28+,30-/m1/s1" OCC InChIKey InChI 1.03 FZEXGDDBXLBRTD-VCBASKJSSA-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 OCC "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2S,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol" OCC "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]-2-(3-hydroxypropoxy)-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 OCC "Create component" 2006-06-19 RCSB OCC "Modify descriptor" 2011-06-04 RCSB OCC "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OCC _pdbx_chem_comp_synonyms.name "9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL,2-(3-HYDROXYPROPOXY)-,(1A,2A,3B,5Z,7E)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##