data_8BL # _chem_comp.id 8BL _chem_comp.name ;(5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexyl idene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H42 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "25-(hydroxyphenyl)-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin 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 478.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8BL _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 5XPO _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 8BL O25 O1 O 0 1 N N N 9.049 0.025 26.435 -5.871 0.166 1.998 O25 8BL 1 8BL C24 C1 C 0 1 N N N 8.450 0.522 27.388 -6.154 0.251 0.822 C24 8BL 2 8BL C25 C2 C 0 1 Y N N 7.634 -0.413 28.241 -7.486 0.721 0.419 C25 8BL 3 8BL C30 C3 C 0 1 Y N N 7.656 -1.807 27.956 -7.818 0.815 -0.938 C30 8BL 4 8BL C29 C4 C 0 1 Y N N 6.864 -2.692 28.690 -9.063 1.255 -1.308 C29 8BL 5 8BL C28 C5 C 0 1 Y N N 6.026 -2.214 29.720 -9.995 1.608 -0.338 C28 8BL 6 8BL O29 O2 O 0 1 N N N 5.205 -3.081 30.450 -11.226 2.042 -0.710 O29 8BL 7 8BL C27 C6 C 0 1 Y N N 6.000 -0.840 29.968 -9.671 1.517 1.011 C27 8BL 8 8BL C26 C7 C 0 1 Y N N 6.810 0.050 29.235 -8.431 1.072 1.392 C26 8BL 9 8BL C23 C8 C 0 1 N N N 8.559 2.016 27.552 -5.138 -0.120 -0.227 C23 8BL 10 8BL C20 C9 C 0 1 N N N 9.920 2.318 28.177 -3.843 -0.567 0.454 C20 8BL 11 8BL C19 C10 C 0 1 N N N 11.105 2.141 27.231 -2.811 -0.944 -0.611 C19 8BL 12 8BL C18 C11 C 0 1 N N R 12.334 2.744 27.905 -1.515 -1.391 0.070 C18 8BL 13 8BL C22 C12 C 0 1 N N N 12.865 1.828 28.994 -1.772 -2.677 0.858 C22 8BL 14 8BL C17 C13 C 0 1 N N R 13.535 3.124 27.059 -0.444 -1.649 -0.992 C17 8BL 15 8BL C13 C14 C 0 1 N N R 13.467 4.527 26.431 0.863 -2.061 -0.333 C13 8BL 16 8BL C21 C15 C 0 1 N N N 12.360 4.723 25.372 1.006 -1.335 1.006 C21 8BL 17 8BL C12 C16 C 0 1 N N N 13.410 5.656 27.421 1.133 -3.534 -0.133 C12 8BL 18 8BL C11 C17 C 0 1 N N N 13.815 6.983 26.767 2.454 -3.663 0.644 C11 8BL 19 8BL C10 C18 C 0 1 N N N 15.013 6.907 25.806 3.617 -3.014 -0.104 C10 8BL 20 8BL C16 C19 C 0 1 N N N 13.991 2.207 25.925 -0.117 -0.339 -1.756 C16 8BL 21 8BL C15 C20 C 0 1 N N N 14.931 3.088 25.101 1.410 -0.103 -1.585 C15 8BL 22 8BL C14 C21 C 0 1 N N S 14.821 4.480 25.747 1.942 -1.514 -1.311 C14 8BL 23 8BL C9 C22 C 0 1 N N N 14.888 5.719 24.919 3.243 -1.615 -0.572 C9 8BL 24 8BL C8 C23 C 0 1 N N N 14.842 5.747 23.569 4.014 -0.558 -0.342 C8 8BL 25 8BL C7 C24 C 0 1 N N N 14.882 7.013 22.852 5.280 -0.716 0.390 C7 8BL 26 8BL C6 C25 C 0 1 N N N 14.694 7.178 21.529 5.998 0.354 0.716 C6 8BL 27 8BL C1 C26 C 0 1 N N N 14.774 8.627 21.044 7.363 0.201 1.348 C1 8BL 28 8BL C5 C27 C 0 1 N N N 14.410 6.042 20.582 5.467 1.745 0.455 C5 8BL 29 8BL C4 C28 C 0 1 N N R 15.099 6.290 19.250 6.492 2.509 -0.392 C4 8BL 30 8BL O2 O3 O 0 1 N N N 14.589 5.285 18.370 6.135 3.892 -0.444 O2 8BL 31 8BL C3 C29 C 0 1 N N N 14.752 7.632 18.752 7.854 2.357 0.246 C3 8BL 32 8BL C33 C30 C 0 1 N N N 14.010 7.797 17.655 8.562 3.411 0.567 C33 8BL 33 8BL C2 C31 C 0 1 N N R 15.163 8.830 19.569 8.384 0.969 0.499 C2 8BL 34 8BL O1 O4 O 0 1 N N N 16.536 9.138 19.389 8.582 0.297 -0.746 O1 8BL 35 8BL H1 H1 H 0 1 N N N 8.290 -2.183 27.166 -7.095 0.542 -1.692 H1 8BL 36 8BL H2 H2 H 0 1 N N N 6.893 -3.749 28.468 -9.320 1.327 -2.355 H2 8BL 37 8BL H3 H3 H 0 1 N N N 4.716 -2.586 31.096 -11.880 1.337 -0.802 H3 8BL 38 8BL H4 H4 H 0 1 N N N 5.347 -0.452 30.736 -10.398 1.792 1.760 H4 8BL 39 8BL H5 H5 H 0 1 N N N 6.782 1.106 29.458 -8.182 0.997 2.440 H5 8BL 40 8BL H6 H6 H 0 1 N N N 8.480 2.507 26.571 -5.527 -0.934 -0.838 H6 8BL 41 8BL H7 H7 H 0 1 N N N 7.756 2.380 28.210 -4.936 0.745 -0.859 H7 8BL 42 8BL H8 H8 H 0 1 N N N 10.061 1.644 29.035 -3.454 0.247 1.065 H8 8BL 43 8BL H9 H9 H 0 1 N N N 9.913 3.361 28.528 -4.044 -1.432 1.086 H9 8BL 44 8BL H10 H10 H 0 1 N N N 10.907 2.660 26.282 -3.200 -1.758 -1.222 H10 8BL 45 8BL H11 H11 H 0 1 N N N 11.272 1.071 27.036 -2.609 -0.079 -1.243 H11 8BL 46 8BL H12 H12 H 0 1 N N N 11.997 3.664 28.405 -1.174 -0.611 0.749 H12 8BL 47 8BL H13 H13 H 0 1 N N N 12.037 1.515 29.647 -0.849 -2.996 1.343 H13 8BL 48 8BL H14 H14 H 0 1 N N N 13.325 0.941 28.535 -2.535 -2.494 1.614 H14 8BL 49 8BL H15 H15 H 0 1 N N N 13.618 2.365 29.590 -2.113 -3.458 0.178 H15 8BL 50 8BL H16 H16 H 0 1 N N N 14.383 3.163 27.758 -0.777 -2.419 -1.687 H16 8BL 51 8BL H17 H17 H 0 1 N N N 11.379 4.757 25.868 0.254 -1.706 1.702 H17 8BL 52 8BL H18 H18 H 0 1 N N N 12.531 5.667 24.833 2.000 -1.516 1.414 H18 8BL 53 8BL H19 H19 H 0 1 N N N 12.382 3.885 24.660 0.864 -0.264 0.855 H19 8BL 54 8BL H20 H20 H 0 1 N N N 12.384 5.744 27.807 0.321 -3.984 0.439 H20 8BL 55 8BL H21 H21 H 0 1 N N N 14.097 5.440 28.252 1.222 -4.029 -1.100 H21 8BL 56 8BL H22 H22 H 0 1 N N N 14.067 7.693 27.568 2.343 -3.181 1.615 H22 8BL 57 8BL H23 H23 H 0 1 N N N 12.950 7.360 26.202 2.675 -4.719 0.795 H23 8BL 58 8BL H24 H24 H 0 1 N N N 15.942 6.828 26.390 4.480 -2.952 0.558 H24 8BL 59 8BL H25 H25 H 0 1 N N N 15.043 7.818 25.190 3.872 -3.625 -0.970 H25 8BL 60 8BL H26 H26 H 0 1 N N N 13.134 1.875 25.320 -0.363 -0.451 -2.812 H26 8BL 61 8BL H27 H27 H 0 1 N N N 14.523 1.329 26.320 -0.676 0.493 -1.328 H27 8BL 62 8BL H28 H28 H 0 1 N N N 14.610 3.121 24.049 1.844 0.303 -2.499 H28 8BL 63 8BL H29 H29 H 0 1 N N N 15.964 2.714 25.158 1.606 0.555 -0.738 H29 8BL 64 8BL H30 H30 H 0 1 N N N 15.594 4.547 26.526 1.967 -2.102 -2.229 H30 8BL 65 8BL H31 H31 H 0 1 N N N 14.775 4.821 23.017 3.711 0.418 -0.691 H31 8BL 66 8BL H32 H32 H 0 1 N N N 15.081 7.901 23.434 5.627 -1.702 0.662 H32 8BL 67 8BL H33 H33 H 0 1 N N N 15.520 9.147 21.662 7.346 0.609 2.358 H33 8BL 68 8BL H34 H34 H 0 1 N N N 13.787 9.087 21.197 7.633 -0.854 1.384 H34 8BL 69 8BL H35 H35 H 0 1 N N N 13.325 5.964 20.422 4.522 1.680 -0.084 H35 8BL 70 8BL H36 H36 H 0 1 N N N 14.785 5.103 21.017 5.313 2.261 1.403 H36 8BL 71 8BL H37 H37 H 0 1 N N N 16.188 6.195 19.371 6.512 2.098 -1.401 H37 8BL 72 8BL H38 H38 H 0 1 N N N 14.820 4.426 18.703 6.742 4.436 -0.965 H38 8BL 73 8BL H39 H39 H 0 1 N N N 13.705 8.788 17.354 8.173 4.401 0.377 H39 8BL 74 8BL H40 H40 H 0 1 N N N 13.715 6.939 17.069 9.534 3.292 1.023 H40 8BL 75 8BL H41 H41 H 0 1 N N N 14.573 9.684 19.204 9.328 1.031 1.039 H41 8BL 76 8BL H42 H42 H 0 1 N N N 16.763 9.895 19.916 9.210 0.738 -1.335 H42 8BL 77 # # 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 8BL C33 C3 DOUB N N 1 8BL O2 C4 SING N N 2 8BL C3 C4 SING N N 3 8BL C3 C2 SING N N 4 8BL C4 C5 SING N N 5 8BL O1 C2 SING N N 6 8BL C2 C1 SING N N 7 8BL C5 C6 SING N N 8 8BL C1 C6 SING N N 9 8BL C6 C7 DOUB N N 10 8BL C7 C8 SING N N 11 8BL C8 C9 DOUB N E 12 8BL C9 C14 SING N N 13 8BL C9 C10 SING N N 14 8BL C15 C14 SING N N 15 8BL C15 C16 SING N N 16 8BL C21 C13 SING N N 17 8BL C14 C13 SING N N 18 8BL C10 C11 SING N N 19 8BL C16 C17 SING N N 20 8BL C13 C17 SING N N 21 8BL C13 C12 SING N N 22 8BL O25 C24 DOUB N N 23 8BL C11 C12 SING N N 24 8BL C17 C18 SING N N 25 8BL C19 C18 SING N N 26 8BL C19 C20 SING N N 27 8BL C24 C23 SING N N 28 8BL C24 C25 SING N N 29 8BL C23 C20 SING N N 30 8BL C18 C22 SING N N 31 8BL C30 C25 DOUB Y N 32 8BL C30 C29 SING Y N 33 8BL C25 C26 SING Y N 34 8BL C29 C28 DOUB Y N 35 8BL C26 C27 DOUB Y N 36 8BL C28 C27 SING Y N 37 8BL C28 O29 SING N N 38 8BL C30 H1 SING N N 39 8BL C29 H2 SING N N 40 8BL O29 H3 SING N N 41 8BL C27 H4 SING N N 42 8BL C26 H5 SING N N 43 8BL C23 H6 SING N N 44 8BL C23 H7 SING N N 45 8BL C20 H8 SING N N 46 8BL C20 H9 SING N N 47 8BL C19 H10 SING N N 48 8BL C19 H11 SING N N 49 8BL C18 H12 SING N N 50 8BL C22 H13 SING N N 51 8BL C22 H14 SING N N 52 8BL C22 H15 SING N N 53 8BL C17 H16 SING N N 54 8BL C21 H17 SING N N 55 8BL C21 H18 SING N N 56 8BL C21 H19 SING N N 57 8BL C12 H20 SING N N 58 8BL C12 H21 SING N N 59 8BL C11 H22 SING N N 60 8BL C11 H23 SING N N 61 8BL C10 H24 SING N N 62 8BL C10 H25 SING N N 63 8BL C16 H26 SING N N 64 8BL C16 H27 SING N N 65 8BL C15 H28 SING N N 66 8BL C15 H29 SING N N 67 8BL C14 H30 SING N N 68 8BL C8 H31 SING N N 69 8BL C7 H32 SING N N 70 8BL C1 H33 SING N N 71 8BL C1 H34 SING N N 72 8BL C5 H35 SING N N 73 8BL C5 H36 SING N N 74 8BL C4 H37 SING N N 75 8BL O2 H38 SING N N 76 8BL C33 H39 SING N N 77 8BL C33 H40 SING N N 78 8BL C2 H41 SING N N 79 8BL O1 H42 SING N N 80 # # 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 8BL InChI InChI 1.03 "InChI=1S/C31H42O4/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/h9-14,20,26-27,29-30,32,34-35H,2,4-8,15-19H2,1,3H3/b23-10+/t20-,26-,27+,29-,30-,31-/m1/s1" 8BL InChIKey InChI 1.03 AVOJSQKILRAHNA-SLEIQBAPSA-N 8BL SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCCC(=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" 8BL SMILES CACTVS 3.385 "C[CH](CCCC(=O)c1ccc(O)cc1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4" 8BL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CCCC(=O)c1ccc(cc1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C" 8BL SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCCC(=O)c1ccc(cc1)O)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C" # _pdbx_chem_comp_identifier.comp_id 8BL _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 "(5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8BL "Create component" 2017-06-07 PDBJ 8BL "Initial release" 2018-06-06 RCSB 8BL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8BL _pdbx_chem_comp_synonyms.name "25-(hydroxyphenyl)-2-methylidene-19,26,27-trinor-25-oxo-1-hydroxyvitamin D3" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##