data_8BF # _chem_comp.id 8BF _chem_comp.name ;(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-2-yl]-7~{ a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H44 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "25RS-(Hydroxyphenyl)-2-methylidene-19,26,27-trinor-1,25-dihydroxyvitamin D3" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 480.679 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8BF _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 5XPP _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 8BF O35 O1 O 0 1 N N N 6.110 2.273 29.031 -11.094 -1.683 1.110 O35 8BF 1 8BF C26 C1 C 0 1 Y N N 7.030 1.461 28.463 -9.897 -1.354 0.557 C26 8BF 2 8BF C25 C2 C 0 1 Y N N 8.102 1.976 27.750 -9.698 -0.084 0.034 C25 8BF 3 8BF C24 C3 C 0 1 Y N N 9.009 1.105 27.177 -8.479 0.249 -0.523 C24 8BF 4 8BF C27 C4 C 0 1 Y N N 6.851 0.105 28.610 -8.870 -2.286 0.519 C27 8BF 5 8BF C28 C5 C 0 1 Y N N 7.751 -0.779 28.040 -7.654 -1.949 -0.044 C28 8BF 6 8BF C23 C6 C 0 1 Y N N 8.840 -0.287 27.317 -7.457 -0.681 -0.559 C23 8BF 7 8BF C22 C7 C 0 1 N N R 9.773 -1.297 26.729 -6.128 -0.315 -1.168 C22 8BF 8 8BF O34 O2 O 0 1 N N N 10.106 -2.252 27.767 -5.629 -1.420 -1.925 O34 8BF 9 8BF C21 C8 C 0 1 N N N 11.007 -0.646 26.066 -5.135 0.030 -0.055 C21 8BF 10 8BF C20 C9 C 0 1 N N N 11.966 0.011 27.083 -3.825 0.522 -0.675 C20 8BF 11 8BF C19 C10 C 0 1 N N N 12.960 0.974 26.414 -2.833 0.867 0.438 C19 8BF 12 8BF C18 C11 C 0 1 N N R 13.309 2.166 27.302 -1.523 1.358 -0.181 C18 8BF 13 8BF C33 C12 C 0 1 N N N 13.763 1.639 28.670 -1.772 2.672 -0.924 C33 8BF 14 8BF C17 C13 C 0 1 N N R 14.386 3.093 26.720 -0.490 1.584 0.924 C17 8BF 15 8BF C13 C14 C 0 1 N N R 13.929 4.432 26.158 0.832 2.040 0.326 C13 8BF 16 8BF C32 C15 C 0 1 N N N 12.839 4.289 25.091 1.027 1.372 -1.036 C32 8BF 17 8BF C12 C16 C 0 1 N N N 13.493 5.481 27.166 1.087 3.523 0.196 C12 8BF 18 8BF C11 C17 C 0 1 N N N 13.445 6.872 26.529 2.430 3.701 -0.532 C11 8BF 19 8BF C10 C18 C 0 1 N N N 14.732 7.268 25.777 3.578 3.036 0.226 C10 8BF 20 8BF C16 C19 C 0 1 N N N 15.267 2.511 25.610 -0.170 0.249 1.644 C16 8BF 21 8BF C15 C20 C 0 1 N N N 15.867 3.689 24.857 1.365 0.039 1.513 C15 8BF 22 8BF C14 C21 C 0 1 N N S 15.253 4.872 25.575 1.886 1.467 1.316 C14 8BF 23 8BF C9 C22 C 0 1 N N N 15.067 6.142 24.832 3.208 1.614 0.623 C9 8BF 24 8BF C8 C23 C 0 1 N N N 15.214 6.209 23.507 4.001 0.577 0.375 C8 8BF 25 8BF C7 C24 C 0 1 N N N 14.990 7.439 22.753 5.288 0.782 -0.308 C7 8BF 26 8BF C6 C25 C 0 1 N N N 14.854 7.468 21.409 6.030 -0.264 -0.654 C6 8BF 27 8BF C1 C26 C 0 1 N N N 14.975 6.201 20.578 7.412 -0.068 -1.234 C1 8BF 28 8BF C5 C27 C 0 1 N N N 14.572 8.816 20.761 5.510 -1.671 -0.468 C5 8BF 29 8BF C4 C28 C 0 1 N N R 15.223 8.890 19.374 6.519 -2.458 0.380 C4 8BF 30 8BF O30 O3 O 0 1 N N N 16.661 8.890 19.427 6.182 -3.846 0.360 O30 8BF 31 8BF C3 C29 C 0 1 N N N 14.805 7.679 18.594 7.898 -2.262 -0.207 C3 8BF 32 8BF C31 C30 C 0 1 N N N 14.025 7.804 17.530 8.632 -3.292 -0.548 C31 8BF 33 8BF C2 C31 C 0 1 N N R 15.324 6.372 19.109 8.416 -0.858 -0.385 C2 8BF 34 8BF O29 O4 O 0 1 N N N 14.754 5.232 18.465 8.566 -0.236 0.893 O29 8BF 35 8BF H1 H1 H 0 1 N N N 5.454 1.748 29.475 -11.154 -1.495 2.057 H1 8BF 36 8BF H2 H2 H 0 1 N N N 8.226 3.044 27.644 -10.496 0.643 0.062 H2 8BF 37 8BF H3 H3 H 0 1 N N N 9.850 1.492 26.620 -8.324 1.237 -0.930 H3 8BF 38 8BF H4 H4 H 0 1 N N N 6.008 -0.270 29.171 -9.020 -3.273 0.929 H4 8BF 39 8BF H5 H5 H 0 1 N N N 7.612 -1.844 28.154 -6.854 -2.674 -0.074 H5 8BF 40 8BF H6 H6 H 0 1 N N N 9.227 -1.830 25.937 -6.253 0.547 -1.823 H6 8BF 41 8BF H7 H7 H 0 1 N N N 9.308 -2.614 28.133 -5.493 -2.224 -1.404 H7 8BF 42 8BF H8 H8 H 0 1 N N N 11.559 -1.422 25.516 -5.555 0.813 0.576 H8 8BF 43 8BF H9 H9 H 0 1 N N N 10.660 0.126 25.363 -4.942 -0.857 0.547 H9 8BF 44 8BF H10 H10 H 0 1 N N N 11.371 0.572 27.818 -3.406 -0.262 -1.306 H10 8BF 45 8BF H11 H11 H 0 1 N N N 12.532 -0.780 27.597 -4.019 1.409 -1.277 H11 8BF 46 8BF H12 H12 H 0 1 N N N 13.884 0.423 26.184 -3.253 1.650 1.069 H12 8BF 47 8BF H13 H13 H 0 1 N N N 12.514 1.348 25.481 -2.640 -0.021 1.040 H13 8BF 48 8BF H14 H14 H 0 1 N N N 12.395 2.759 27.452 -1.149 0.611 -0.881 H14 8BF 49 8BF H15 H15 H 0 1 N N N 14.019 2.486 29.323 -0.839 3.023 -1.365 H15 8BF 50 8BF H16 H16 H 0 1 N N N 12.949 1.056 29.127 -2.508 2.511 -1.712 H16 8BF 51 8BF H17 H17 H 0 1 N N N 14.646 0.996 28.540 -2.146 3.420 -0.225 H17 8BF 52 8BF H18 H18 H 0 1 N N N 15.065 3.328 27.553 -0.856 2.322 1.639 H18 8BF 53 8BF H19 H19 H 0 1 N N N 11.900 3.968 25.566 0.293 1.763 -1.741 H19 8BF 54 8BF H20 H20 H 0 1 N N N 12.685 5.257 24.592 2.031 1.583 -1.404 H20 8BF 55 8BF H21 H21 H 0 1 N N N 13.149 3.539 24.348 0.896 0.295 -0.935 H21 8BF 56 8BF H22 H22 H 0 1 N N N 12.492 5.223 27.542 0.288 3.987 -0.384 H22 8BF 57 8BF H23 H23 H 0 1 N N N 14.207 5.494 28.003 1.138 3.979 1.185 H23 8BF 58 8BF H24 H24 H 0 1 N N N 13.270 7.610 27.325 2.357 3.258 -1.526 H24 8BF 59 8BF H25 H25 H 0 1 N N N 12.608 6.896 25.816 2.642 4.766 -0.633 H25 8BF 60 8BF H26 H26 H 0 1 N N N 15.555 7.416 26.492 4.462 3.013 -0.410 H26 8BF 61 8BF H27 H27 H 0 1 N N N 14.566 8.197 25.211 3.796 3.614 1.124 H27 8BF 62 8BF H28 H28 H 0 1 N N N 14.660 1.896 24.929 -0.451 0.313 2.695 H28 8BF 63 8BF H29 H29 H 0 1 N N N 16.067 1.894 26.046 -0.703 -0.572 1.164 H29 8BF 64 8BF H30 H30 H 0 1 N N N 15.579 3.673 23.796 1.775 -0.399 2.423 H30 8BF 65 8BF H31 H31 H 0 1 N N N 16.964 3.698 24.939 1.597 -0.581 0.647 H31 8BF 66 8BF H32 H32 H 0 1 N N N 15.911 5.095 26.428 1.873 2.016 2.257 H32 8BF 67 8BF H33 H33 H 0 1 N N N 15.510 5.319 22.972 3.701 -0.416 0.674 H33 8BF 68 8BF H34 H34 H 0 1 N N N 14.930 8.371 23.296 5.629 1.783 -0.528 H34 8BF 69 8BF H35 H35 H 0 1 N N N 14.010 5.676 20.631 7.433 -0.435 -2.260 H35 8BF 70 8BF H36 H36 H 0 1 N N N 15.758 5.578 21.035 7.669 0.991 -1.218 H36 8BF 71 8BF H37 H37 H 0 1 N N N 14.980 9.616 21.396 4.548 -1.641 0.043 H37 8BF 72 8BF H38 H38 H 0 1 N N N 13.485 8.948 20.658 5.394 -2.150 -1.440 H38 8BF 73 8BF H39 H39 H 0 1 N N N 14.863 9.794 18.861 6.499 -2.091 1.406 H39 8BF 74 8BF H40 H40 H 0 1 N N N 16.960 9.647 19.916 6.780 -4.403 0.877 H40 8BF 75 8BF H41 H41 H 0 1 N N N 13.687 8.782 17.220 9.618 -3.139 -0.961 H41 8BF 76 8BF H42 H42 H 0 1 N N N 13.728 6.928 16.973 8.252 -4.294 -0.416 H42 8BF 77 8BF H43 H43 H 0 1 N N N 16.419 6.355 19.002 9.379 -0.886 -0.896 H43 8BF 78 8BF H44 H44 H 0 1 N N N 15.124 4.440 18.837 9.180 -0.693 1.483 H44 8BF 79 # # 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 8BF C31 C3 DOUB N N 1 8BF O29 C2 SING N N 2 8BF C3 C2 SING N N 3 8BF C3 C4 SING N N 4 8BF C2 C1 SING N N 5 8BF C4 O30 SING N N 6 8BF C4 C5 SING N N 7 8BF C1 C6 SING N N 8 8BF C5 C6 SING N N 9 8BF C6 C7 DOUB N N 10 8BF C7 C8 SING N N 11 8BF C8 C9 DOUB N E 12 8BF C9 C14 SING N N 13 8BF C9 C10 SING N N 14 8BF C15 C14 SING N N 15 8BF C15 C16 SING N N 16 8BF C32 C13 SING N N 17 8BF C14 C13 SING N N 18 8BF C16 C17 SING N N 19 8BF C10 C11 SING N N 20 8BF C21 C22 SING N N 21 8BF C21 C20 SING N N 22 8BF C13 C17 SING N N 23 8BF C13 C12 SING N N 24 8BF C19 C20 SING N N 25 8BF C19 C18 SING N N 26 8BF C11 C12 SING N N 27 8BF C17 C18 SING N N 28 8BF C22 C23 SING N N 29 8BF C22 O34 SING N N 30 8BF C24 C23 DOUB Y N 31 8BF C24 C25 SING Y N 32 8BF C18 C33 SING N N 33 8BF C23 C28 SING Y N 34 8BF C25 C26 DOUB Y N 35 8BF C28 C27 DOUB Y N 36 8BF C26 C27 SING Y N 37 8BF C26 O35 SING N N 38 8BF O35 H1 SING N N 39 8BF C25 H2 SING N N 40 8BF C24 H3 SING N N 41 8BF C27 H4 SING N N 42 8BF C28 H5 SING N N 43 8BF C22 H6 SING N N 44 8BF O34 H7 SING N N 45 8BF C21 H8 SING N N 46 8BF C21 H9 SING N N 47 8BF C20 H10 SING N N 48 8BF C20 H11 SING N N 49 8BF C19 H12 SING N N 50 8BF C19 H13 SING N N 51 8BF C18 H14 SING N N 52 8BF C33 H15 SING N N 53 8BF C33 H16 SING N N 54 8BF C33 H17 SING N N 55 8BF C17 H18 SING N N 56 8BF C32 H19 SING N N 57 8BF C32 H20 SING N N 58 8BF C32 H21 SING N N 59 8BF C12 H22 SING N N 60 8BF C12 H23 SING N N 61 8BF C11 H24 SING N N 62 8BF C11 H25 SING N N 63 8BF C10 H26 SING N N 64 8BF C10 H27 SING N N 65 8BF C16 H28 SING N N 66 8BF C16 H29 SING N N 67 8BF C15 H30 SING N N 68 8BF C15 H31 SING N N 69 8BF C14 H32 SING N N 70 8BF C8 H33 SING N N 71 8BF C7 H34 SING N N 72 8BF C1 H35 SING N N 73 8BF C1 H36 SING N N 74 8BF C5 H37 SING N N 75 8BF C5 H38 SING N N 76 8BF C4 H39 SING N N 77 8BF O30 H40 SING N N 78 8BF C31 H41 SING N N 79 8BF C31 H42 SING N N 80 8BF C2 H43 SING N N 81 8BF O29 H44 SING N N 82 # # 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 8BF InChI InChI 1.03 "InChI=1S/C31H44O4/c1-20(6-4-8-28(33)24-11-13-25(32)14-12-24)26-15-16-27-23(7-5-17-31(26,27)3)10-9-22-18-29(34)21(2)30(35)19-22/h9-14,20,26-30,32-35H,2,4-8,15-19H2,1,3H3/b23-10+/t20-,26-,27+,28-,29-,30-,31-/m1/s1" 8BF InChIKey InChI 1.03 YBYKLULOUNBMJL-PJZOPEKWSA-N 8BF SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC[C@@H](O)c1ccc(O)cc1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)C(=C)[C@H](O)C\4" 8BF SMILES CACTVS 3.385 "C[CH](CCC[CH](O)c1ccc(O)cc1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4" 8BF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CCC[C@H](c1ccc(cc1)O)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C" 8BF SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCCC(c1ccc(cc1)O)O)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C" # _pdbx_chem_comp_identifier.comp_id 8BF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-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 8BF "Create component" 2017-06-07 PDBJ 8BF "Initial release" 2018-06-06 RCSB 8BF "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8BF _pdbx_chem_comp_synonyms.name "25RS-(Hydroxyphenyl)-2-methylidene-19,26,27-trinor-1,25-dihydroxyvitamin D3" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##