data_H97 # _chem_comp.id H97 _chem_comp.name ;(1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H44 F6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalcifero l (Gemini--0097) ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-22 _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 594.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H97 _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 3O1E _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 H97 C1 C1 C 0 1 N N R 2.592 39.827 38.699 -6.610 -2.646 -0.598 C1 H97 1 H97 F1 F1 F 0 1 N N N 3.734 27.272 32.191 6.070 -0.508 0.570 F1 H97 2 H97 O1 O1 O 0 1 N N N 3.974 39.897 38.316 -5.462 -2.867 0.223 O1 H97 3 H97 C2 C2 C 0 1 N N N 1.876 41.054 38.154 -7.878 -2.800 0.244 C2 H97 4 H97 F2 F2 F 0 1 N N N 2.394 28.291 33.546 6.344 -2.607 1.429 F2 H97 5 H97 O2 O2 O 0 1 N N N 0.291 41.090 39.942 -8.974 -2.052 2.264 O2 H97 6 H97 C3 C3 C 0 1 N N R 0.404 41.028 38.523 -7.827 -1.843 1.437 C3 H97 7 H97 F3 F3 F 0 1 N N N 3.309 29.446 31.961 4.422 -1.444 1.846 F3 H97 8 H97 O3 O3 O 0 1 N N N 5.202 27.366 33.922 5.802 -2.563 -1.327 O3 H97 9 H97 C4 C4 C 0 1 N N N -0.306 39.771 37.987 -7.819 -0.397 0.929 C4 H97 10 H97 F4 F4 F 0 1 N N N 5.802 28.778 31.668 4.997 -4.510 0.531 F4 H97 11 H97 O4 O4 O 0 1 N N N 2.339 25.638 39.604 2.087 5.567 0.337 O4 H97 12 H97 C5 C5 C 0 1 N N N 0.486 38.520 38.287 -6.675 -0.237 -0.047 C5 H97 13 H97 F5 F5 F 0 1 N N N 6.801 29.468 33.472 3.492 -4.152 -1.150 F5 H97 14 H97 C6 C6 C 0 1 N N N -0.154 37.388 38.653 -5.797 0.751 0.088 C6 H97 15 H97 F6 F6 F 0 1 N N N 5.176 30.621 32.484 3.075 -3.347 0.948 F6 H97 16 H97 C7 C7 C 0 1 N N N 0.551 36.135 38.961 -4.632 0.827 -0.807 C7 H97 17 H97 C8 C8 C 0 1 N N N -0.086 34.955 38.869 -3.698 1.751 -0.604 C8 H97 18 H97 C9 C9 C 0 1 N N N -1.526 34.876 38.402 -3.776 2.753 0.539 C9 H97 19 H97 C10 C10 C 0 1 N N N 1.985 38.552 38.129 -6.556 -1.230 -1.182 C10 H97 20 H97 C11 C11 C 0 1 N N N -1.609 33.914 37.211 -2.465 2.782 1.322 C11 H97 21 H97 C12 C12 C 0 1 N N N -0.864 32.590 37.415 -1.247 2.904 0.391 C12 H97 22 H97 C13 C13 C 0 1 N N R 0.569 32.829 37.858 -1.267 1.716 -0.543 C13 H97 23 H97 C14 C14 C 0 1 N N S 0.542 33.617 39.154 -2.489 1.877 -1.483 C14 H97 24 H97 C15 C15 C 0 1 N N N 1.981 33.549 39.646 -2.244 0.744 -2.482 C15 H97 25 H97 C16 C16 C 0 1 N N N 2.482 32.192 39.130 -0.714 0.840 -2.742 C16 H97 26 H97 C17 C17 C 0 1 N N R 1.364 31.597 38.266 -0.105 1.538 -1.508 C17 H97 27 H97 C18 C18 C 0 1 N N N 1.345 33.640 36.824 -1.446 0.434 0.273 C18 H97 28 H97 C20 C20 C 0 1 N N R 1.859 30.688 37.129 0.971 0.647 -0.886 C20 H97 29 H97 C21 C21 C 0 1 N N N 3.372 30.777 36.952 2.061 0.365 -1.922 C21 H97 30 H97 C22 C22 C 0 1 N N N 3.833 30.026 35.776 3.035 -0.588 -1.363 C22 H97 31 H97 C23 C23 C 0 1 N N N 4.207 29.421 34.827 3.811 -1.347 -0.918 C23 H97 32 H97 C24 C24 C 0 1 N N N 4.668 28.663 33.646 4.784 -2.300 -0.359 C24 H97 33 H97 C25 C25 C 0 1 N N N 5.655 29.432 32.801 4.072 -3.605 0.000 C25 H97 34 H97 C26 C26 C 0 1 N N N 3.467 28.417 32.790 5.419 -1.702 0.898 C26 H97 35 H97 C27 C27 C 0 1 N N N 1.438 29.223 37.359 1.587 1.358 0.321 C27 H97 36 H97 C28 C28 C 0 1 N N N 2.360 28.405 38.292 2.112 2.730 -0.109 C28 H97 37 H97 C29 C29 C 0 1 N N N 1.733 28.000 39.635 2.837 3.389 1.066 C29 H97 38 H97 C30 C30 C 0 1 N N N 2.429 26.844 40.371 3.250 4.810 0.678 C30 H97 39 H97 C31 C31 C 0 1 N N N 1.769 26.564 41.713 4.195 4.757 -0.524 C31 H97 40 H97 C32 C32 C 0 1 N N N 3.894 27.147 40.627 3.963 5.475 1.858 C32 H97 41 H97 H1 H1 H 0 1 N N N 2.490 39.807 39.794 -6.623 -3.373 -1.410 H1 H97 42 H97 HO1 HO1 H 0 1 N N N 4.361 40.690 38.668 -4.621 -2.784 -0.247 HO1 H97 43 H97 H2 H2 H 0 1 N N N 2.337 41.957 38.581 -8.750 -2.570 -0.368 H2 H97 44 H97 H2A H2A H 0 1 N N N 1.971 41.067 37.058 -7.950 -3.826 0.605 H2A H97 45 H97 HO2 HO2 H 0 1 N N N -0.626 41.075 40.188 -9.007 -1.477 3.041 HO2 H97 46 H97 H3 H3 H 0 1 N N N -0.089 41.895 38.059 -6.923 -2.031 2.015 H3 H97 47 H97 HO3 HO3 H 0 1 N N N 5.471 26.954 33.109 5.471 -2.944 -2.152 HO3 H97 48 H97 H4 H4 H 0 1 N N N -1.293 39.690 38.466 -8.762 -0.180 0.428 H4 H97 49 H97 H4A H4A H 0 1 N N N -0.421 39.866 36.897 -7.682 0.284 1.769 H4A H97 50 H97 HO4 HO4 H 0 1 N N N 2.773 24.933 40.070 2.274 6.481 0.080 HO4 H97 51 H97 H6 H6 H 0 1 N N N -1.232 37.404 38.722 -5.939 1.498 0.855 H6 H97 52 H97 H7 H7 H 0 1 N N N 1.587 36.163 39.263 -4.535 0.132 -1.628 H7 H97 53 H97 H9 H9 H 0 1 N N N -2.161 34.507 39.221 -3.975 3.745 0.134 H9 H97 54 H97 H9A H9A H 0 1 N N N -1.871 35.875 38.096 -4.588 2.470 1.209 H9A H97 55 H97 H10 H10 H 0 1 N N N 2.227 38.496 37.057 -5.608 -1.083 -1.699 H10 H97 56 H97 H10A H10A H 0 0 N N N 2.413 37.690 38.662 -7.382 -1.089 -1.880 H10A H97 57 H97 H11 H11 H 0 1 N N N -2.670 33.681 37.038 -2.478 3.632 2.004 H11 H97 58 H97 H11A H11A H 0 0 N N N -1.169 34.418 36.338 -2.378 1.864 1.903 H11A H97 59 H97 H12 H12 H 0 1 N N N -1.383 32.004 38.188 -1.311 3.828 -0.183 H12 H97 60 H97 H12A H12A H 0 0 N N N -0.856 32.036 36.465 -0.330 2.896 0.980 H12A H97 61 H97 H14 H14 H 0 1 N N N -0.083 33.245 39.979 -2.471 2.848 -1.977 H14 H97 62 H97 H15 H15 H 0 1 N N N 2.582 34.378 39.244 -2.501 -0.221 -2.043 H15 H97 63 H97 H15A H15A H 0 0 N N N 2.033 33.605 40.743 -2.806 0.910 -3.400 H15A H97 64 H97 H16 H16 H 0 1 N N N 3.396 32.326 38.532 -0.291 -0.157 -2.862 H16 H97 65 H97 H16A H16A H 0 0 N N N 2.708 31.523 39.974 -0.523 1.437 -3.634 H16A H97 66 H97 H17 H17 H 0 1 N N N 0.731 30.871 38.797 0.314 2.507 -1.779 H17 H97 67 H97 H18 H18 H 0 1 N N N 2.376 33.794 37.176 -2.424 0.445 0.756 H18 H97 68 H97 H18A H18A H 0 0 N N N 1.362 33.095 35.868 -1.377 -0.430 -0.387 H18A H97 69 H97 H18B H18B H 0 0 N N N 0.857 34.615 36.682 -0.667 0.375 1.033 H18B H97 70 H97 H20 H20 H 0 1 N N N 1.384 31.048 36.204 0.524 -0.293 -0.564 H20 H97 71 H97 H21 H21 H 0 1 N N N 3.650 31.834 36.826 1.609 -0.061 -2.818 H21 H97 72 H97 H21A H21A H 0 0 N N N 3.856 30.360 37.847 2.569 1.295 -2.178 H21A H97 73 H97 H27 H27 H 0 1 N N N 0.435 29.234 37.811 0.829 1.485 1.094 H27 H97 74 H97 H27A H27A H 0 0 N N N 1.431 28.723 36.379 2.410 0.761 0.714 H27A H97 75 H97 H28 H28 H 0 1 N N N 2.637 27.482 37.762 2.804 2.610 -0.942 H28 H97 76 H97 H28A H28A H 0 0 N N N 3.245 29.021 38.509 1.276 3.358 -0.418 H28A H97 77 H97 H29 H29 H 0 1 N N N 1.767 28.880 40.294 2.173 3.427 1.929 H29 H97 78 H97 H29A H29A H 0 0 N N N 0.697 27.689 39.435 3.725 2.809 1.316 H29A H97 79 H97 H31 H31 H 0 1 N N N 1.814 27.467 42.340 4.561 5.760 -0.743 H31 H97 80 H97 H31A H31A H 0 0 N N N 0.718 26.281 41.553 5.037 4.104 -0.296 H31A H97 81 H97 H31B H31B H 0 0 N N N 2.297 25.741 42.217 3.659 4.369 -1.390 H31B H97 82 H97 H32 H32 H 0 1 N N N 3.980 28.072 41.216 3.289 5.513 2.714 H32 H97 83 H97 H32A H32A H 0 0 N N N 4.349 26.314 41.184 4.850 4.897 2.118 H32A H97 84 H97 H32B H32B H 0 0 N N N 4.415 27.274 39.667 4.256 6.487 1.581 H32B H97 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 H97 C10 C1 SING N N 1 H97 C2 C1 SING N N 2 H97 O1 C1 SING N N 3 H97 C1 H1 SING N N 4 H97 F1 C26 SING N N 5 H97 O1 HO1 SING N N 6 H97 C2 C3 SING N N 7 H97 C2 H2 SING N N 8 H97 C2 H2A SING N N 9 H97 C26 F2 SING N N 10 H97 C3 O2 SING N N 11 H97 O2 HO2 SING N N 12 H97 C4 C3 SING N N 13 H97 C3 H3 SING N N 14 H97 F3 C26 SING N N 15 H97 C24 O3 SING N N 16 H97 O3 HO3 SING N N 17 H97 C4 C5 SING N N 18 H97 C4 H4 SING N N 19 H97 C4 H4A SING N N 20 H97 F4 C25 SING N N 21 H97 O4 C30 SING N N 22 H97 O4 HO4 SING N N 23 H97 C10 C5 SING N N 24 H97 C5 C6 DOUB N N 25 H97 C25 F5 SING N E 26 H97 C6 C7 SING N N 27 H97 C6 H6 SING N N 28 H97 F6 C25 SING N N 29 H97 C8 C7 DOUB N N 30 H97 C7 H7 SING N N 31 H97 C9 C8 SING N N 32 H97 C8 C14 SING N N 33 H97 C11 C9 SING N N 34 H97 C9 H9 SING N N 35 H97 C9 H9A SING N N 36 H97 C10 H10 SING N N 37 H97 C10 H10A SING N N 38 H97 C11 C12 SING N N 39 H97 C11 H11 SING N N 40 H97 C11 H11A SING N N 41 H97 C12 C13 SING N N 42 H97 C12 H12 SING N N 43 H97 C12 H12A SING N N 44 H97 C18 C13 SING N N 45 H97 C13 C17 SING N N 46 H97 C13 C14 SING N N 47 H97 C14 C15 SING N N 48 H97 C14 H14 SING N N 49 H97 C16 C15 SING N N 50 H97 C15 H15 SING N N 51 H97 C15 H15A SING N N 52 H97 C17 C16 SING N N 53 H97 C16 H16 SING N N 54 H97 C16 H16A SING N N 55 H97 C20 C17 SING N N 56 H97 C17 H17 SING N N 57 H97 C18 H18 SING N N 58 H97 C18 H18A SING N N 59 H97 C18 H18B SING N N 60 H97 C21 C20 SING N N 61 H97 C20 C27 SING N N 62 H97 C20 H20 SING N N 63 H97 C22 C21 SING N N 64 H97 C21 H21 SING N N 65 H97 C21 H21A SING N N 66 H97 C23 C22 TRIP N N 67 H97 C24 C23 SING N N 68 H97 C26 C24 SING N N 69 H97 C25 C24 SING N N 70 H97 C27 C28 SING N N 71 H97 C27 H27 SING N N 72 H97 C27 H27A SING N N 73 H97 C28 C29 SING N N 74 H97 C28 H28 SING N N 75 H97 C28 H28A SING N N 76 H97 C29 C30 SING N N 77 H97 C29 H29 SING N N 78 H97 C29 H29A SING N N 79 H97 C30 C32 SING N N 80 H97 C30 C31 SING N N 81 H97 C31 H31 SING N N 82 H97 C31 H31A SING N N 83 H97 C31 H31B SING N N 84 H97 C32 H32 SING N N 85 H97 C32 H32A SING N N 86 H97 C32 H32B 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 H97 SMILES ACDLabs 12.01 "FC(F)(F)C(O)(C#CCC(CCCC(O)(C)C)C2CCC3C(=C\C=C1\CC(O)CC(O)C1)\CCCC23C)C(F)(F)F" H97 SMILES_CANONICAL CACTVS 3.370 "CC(C)(O)CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C]3C[C@@H](O)[CH2][C@H](O)C3" H97 SMILES CACTVS 3.370 "CC(C)(O)CCC[CH](CC#CC(O)(C(F)(F)F)C(F)(F)F)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3" H97 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@]12CCC/C(=C\C=C3C[C@H](C[C@@H](C3)O)O)/[C@@H]1CC[C@@H]2[C@H](CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O" H97 SMILES "OpenEye OEToolkits" 1.7.0 "CC12CCCC(=CC=C3CC(CC(C3)O)O)C1CCC2C(CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O" H97 InChI InChI 1.03 "InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23-,24-,25-,26+,28-/m1/s1" H97 InChIKey InChI 1.03 RAYDHJNMFBHXHA-DUSBBPLISA-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 H97 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3R,7E,17beta)-17-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol" H97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]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 H97 "Create component" 2010-07-22 RCSB H97 "Modify descriptor" 2011-06-04 RCSB H97 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id H97 _pdbx_chem_comp_synonyms.name "1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalciferol (Gemini--0097)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##