data_G72 # _chem_comp.id G72 _chem_comp.name "(1R,3R,7E,17beta)-17-[(1S)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,10-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-20S-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalciferol; Gemini-0072" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-22 _chem_comp.pdbx_modified_date 2021-03-12 _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 G72 _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 3O1D _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 G72 C1 C1 C 0 1 N N R 2.872 39.364 38.876 7.472 -1.630 0.757 C1 G72 1 G72 F1 F1 F 0 1 N N N 6.600 29.611 34.311 -5.028 0.640 1.286 F1 G72 2 G72 O1 O1 O 0 1 N N N 4.239 39.453 38.463 6.612 -2.125 -0.271 O1 G72 3 G72 C2 C2 C 0 1 N N N 2.100 40.527 38.265 8.816 -1.229 0.148 C2 G72 4 G72 F2 F2 F 0 1 N N N 5.371 30.421 32.727 -5.956 0.139 -0.741 F2 G72 5 G72 O2 O2 O 0 1 N N N 0.537 40.488 40.106 9.847 0.103 -1.586 O2 G72 6 G72 C3 C3 C 0 1 N N R 0.634 40.475 38.676 8.596 -0.204 -0.966 C3 G72 7 G72 F3 F3 F 0 1 N N N 6.682 28.766 32.346 -6.566 2.049 0.354 F3 G72 8 G72 O3 O3 O 0 1 N N N 5.352 27.108 34.117 -4.872 2.484 -1.844 O3 G72 9 G72 C4 C4 C 0 1 N N N -0.007 39.208 38.111 7.994 1.073 -0.370 C4 G72 10 G72 F4 F4 F 0 1 N N N 3.242 29.042 32.020 -4.971 3.888 0.636 F4 G72 11 G72 O4 O4 O 0 1 N N N 2.741 25.009 39.903 -2.935 -5.919 -0.180 O4 G72 12 G72 C5 C5 C 0 1 N N N 0.813 37.991 38.479 6.741 0.704 0.393 C5 G72 13 G72 F5 F5 F 0 1 N N N 4.746 27.649 31.380 -2.934 3.829 -0.396 F5 G72 14 G72 C6 C6 C 0 1 N N N 0.187 36.863 38.854 5.595 1.337 0.170 C6 G72 15 G72 F6 F6 F 0 1 N N N 3.145 26.977 32.651 -3.321 2.530 1.443 F6 G72 16 G72 C7 C7 C 0 1 N N N 0.883 35.632 39.245 4.365 0.893 0.844 C7 G72 17 G72 C8 C8 C 0 1 N N N 0.308 34.435 39.027 3.200 1.455 0.539 C8 G72 18 G72 C9 C9 C 0 1 N N N -1.029 34.334 38.338 3.075 2.557 -0.503 C9 G72 19 G72 C10 C10 C 0 1 N N N 2.319 38.032 38.384 6.827 -0.407 1.417 C10 G72 20 G72 C11 C11 C 0 1 N N N -0.946 33.284 37.220 1.969 2.230 -1.505 C11 G72 21 G72 C12 C12 C 0 1 N N N -0.197 31.993 37.592 0.669 1.805 -0.802 C12 G72 22 G72 C13 C13 C 0 1 N N R 1.180 32.304 38.168 0.982 0.590 0.040 C13 G72 23 G72 C14 C14 C 0 1 N N S 0.916 33.118 39.413 1.914 1.043 1.192 C14 G72 24 G72 C15 C15 C 0 1 N N N 2.228 33.120 40.179 1.955 -0.221 2.054 C15 G72 25 G72 C16 C16 C 0 1 N N N 2.839 31.757 39.839 0.473 -0.692 2.042 C16 G72 26 G72 C17 C17 C 0 1 N N R 2.017 31.141 38.702 -0.162 -0.099 0.768 C17 G72 27 G72 C18 C18 C 0 1 N N N 2.020 33.133 37.204 1.729 -0.438 -0.813 C18 G72 28 G72 C20 C20 C 0 1 N N S 2.952 30.419 37.726 -0.742 -1.221 -0.095 C20 G72 29 G72 C21 C21 C 0 1 N N N 2.231 29.838 36.510 -1.266 -0.636 -1.408 C21 G72 30 G72 C22 C22 C 0 1 N N N 3.172 29.303 35.499 -2.380 0.284 -1.126 C22 G72 31 G72 C23 C23 C 0 1 N N N 3.886 28.866 34.656 -3.268 1.017 -0.900 C23 G72 32 G72 C24 C24 C 0 1 N N N 4.773 28.324 33.609 -4.382 1.937 -0.618 C24 G72 33 G72 C25 C25 C 0 1 N N N 3.952 27.986 32.379 -3.892 3.070 0.285 C25 G72 34 G72 C26 C26 C 0 1 N N N 5.882 29.312 33.243 -5.507 1.175 0.085 C26 G72 35 G72 C27 C27 C 0 1 N N N 3.732 29.324 38.464 -1.890 -1.899 0.655 C27 G72 36 G72 C28 C28 C 0 1 N N N 2.865 28.248 39.122 -2.383 -3.104 -0.149 C28 G72 37 G72 C29 C29 C 0 1 N N N 3.767 27.186 39.752 -3.606 -3.712 0.541 C29 G72 38 G72 C30 C30 C 0 1 N N N 3.033 26.194 40.652 -4.021 -4.991 -0.190 C30 G72 39 G72 C31 C31 C 0 1 N N N 3.925 25.792 41.820 -4.391 -4.654 -1.636 C31 G72 40 G72 C32 C32 C 0 1 N N N 1.724 26.768 41.177 -5.229 -5.611 0.514 C32 G72 41 G72 H1 H1 H 0 1 N N N 2.779 39.417 39.971 7.629 -2.406 1.505 H1 G72 42 G72 HO1 HO1 H 0 1 N N N 4.731 38.732 38.838 5.739 -2.399 0.044 HO1 G72 43 G72 H2 H2 H 0 1 N N N 2.538 41.473 38.616 9.449 -0.793 0.921 H2 G72 44 G72 H2A H2A H 0 1 N N N 2.168 40.467 37.169 9.305 -2.112 -0.264 H2A G72 45 G72 HO2 HO2 H 0 1 N N N -0.377 40.456 40.362 9.782 0.749 -2.303 HO2 G72 46 G72 H3 H3 H 0 1 N N N 0.104 41.352 38.276 7.913 -0.615 -1.709 H3 G72 47 G72 HO3 HO3 H 0 1 N N N 5.930 26.734 33.462 -4.210 2.981 -2.345 HO3 G72 48 G72 H4 H4 H 0 1 N N N -1.020 39.100 38.527 8.712 1.536 0.306 H4 G72 49 G72 H4A H4A H 0 1 N N N -0.061 39.289 37.015 7.742 1.768 -1.172 H4A G72 50 G72 HO4 HO4 H 0 1 N N N 2.284 24.388 40.458 -3.127 -6.754 -0.627 HO4 G72 51 G72 H6 H6 H 0 1 N N N -0.893 36.862 38.869 5.566 2.179 -0.507 H6 G72 52 G72 H7 H7 H 0 1 N N N 1.857 35.687 39.708 4.409 0.110 1.586 H7 G72 53 G72 H9 H9 H 0 1 N N N -1.797 34.035 39.067 2.840 3.497 -0.004 H9 G72 54 G72 H9A H9A H 0 1 N N N -1.295 35.310 37.907 4.021 2.658 -1.034 H9A G72 55 G72 H10 H10 H 0 1 N N N 2.612 37.892 37.333 5.826 -0.663 1.764 H10 G72 56 G72 H10A H10A H 0 0 N N N 2.736 37.224 39.003 7.437 -0.081 2.260 H10A G72 57 G72 H11 H11 H 0 1 N N N -1.975 33.006 36.947 1.771 3.111 -2.116 H11 G72 58 G72 H11A H11A H 0 0 N N N -0.418 33.742 36.371 2.305 1.419 -2.152 H11A G72 59 G72 H12 H12 H 0 1 N N N -0.783 31.445 38.344 0.311 2.614 -0.165 H12 G72 60 G72 H12A H12A H 0 0 N N N -0.075 31.378 36.688 -0.089 1.555 -1.545 H12A G72 61 G72 H14 H14 H 0 1 N N N 0.160 32.712 40.102 1.476 1.878 1.739 H14 G72 62 G72 H15 H15 H 0 1 N N N 2.881 33.946 39.861 2.604 -0.973 1.606 H15 G72 63 G72 H15A H15A H 0 0 N N N 2.064 33.231 41.261 2.280 0.014 3.068 H15A G72 64 G72 H16 H16 H 0 1 N N N 3.885 31.883 39.521 0.427 -1.781 2.017 H16 G72 65 G72 H16A H16A H 0 0 N N N 2.810 31.101 40.722 -0.047 -0.316 2.923 H16A G72 66 G72 H17 H17 H 0 1 N N N 1.321 30.338 38.986 -0.938 0.624 1.022 H17 G72 67 G72 H18 H18 H 0 1 N N N 3.003 33.336 37.654 2.651 0.005 -1.191 H18 G72 68 G72 H18A H18A H 0 0 N N N 2.155 32.577 36.264 1.967 -1.310 -0.206 H18A G72 69 G72 H18B H18B H 0 0 N N N 1.508 34.084 36.997 1.101 -0.739 -1.652 H18B G72 70 G72 H20 H20 H 0 1 N N N 3.648 31.175 37.334 0.036 -1.954 -0.309 H20 G72 71 G72 H21 H21 H 0 1 N N N 1.579 29.019 36.849 -0.465 -0.093 -1.910 H21 G72 72 G72 H21A H21A H 0 0 N N N 1.634 30.636 36.044 -1.616 -1.443 -2.052 H21A G72 73 G72 H27 H27 H 0 1 N N N 4.384 28.826 37.731 -1.539 -2.234 1.631 H27 G72 74 G72 H27A H27A H 0 0 N N N 4.322 29.809 39.256 -2.708 -1.191 0.786 H27A G72 75 G72 H28 H28 H 0 1 N N N 2.238 28.707 39.901 -2.656 -2.783 -1.155 H28 G72 76 G72 H28A H28A H 0 0 N N N 2.221 27.780 38.363 -1.591 -3.850 -0.209 H28A G72 77 G72 H29 H29 H 0 1 N N N 4.240 26.618 38.938 -3.358 -3.949 1.576 H29 G72 78 G72 H29A H29A H 0 0 N N N 4.522 27.702 40.363 -4.429 -2.998 0.519 H29A G72 79 G72 H31 H31 H 0 1 N N N 4.169 26.682 42.419 -4.776 -5.546 -2.130 H31 G72 80 G72 H31A H31A H 0 0 N N N 3.397 25.061 42.450 -5.155 -3.876 -1.644 H31A G72 81 G72 H31B H31B H 0 0 N N N 4.853 25.343 41.435 -3.506 -4.299 -2.164 H31B G72 82 G72 H32 H32 H 0 1 N N N 1.929 27.681 41.756 -4.965 -5.851 1.544 H32 G72 83 G72 H32A H32A H 0 0 N N N 1.065 27.011 40.331 -6.057 -4.903 0.507 H32A G72 84 G72 H32B H32B H 0 0 N N N 1.232 26.027 41.824 -5.525 -6.522 -0.006 H32B G72 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 G72 C2 C1 SING N N 1 G72 C10 C1 SING N N 2 G72 O1 C1 SING N N 3 G72 C1 H1 SING N N 4 G72 C26 F1 SING N N 5 G72 O1 HO1 SING N N 6 G72 C2 C3 SING N N 7 G72 C2 H2 SING N N 8 G72 C2 H2A SING N N 9 G72 F2 C26 SING N N 10 G72 C3 O2 SING N N 11 G72 O2 HO2 SING N N 12 G72 C4 C3 SING N N 13 G72 C3 H3 SING N N 14 G72 F3 C26 SING N N 15 G72 C24 O3 SING N N 16 G72 O3 HO3 SING N N 17 G72 C4 C5 SING N N 18 G72 C4 H4 SING N N 19 G72 C4 H4A SING N N 20 G72 F4 C25 SING N N 21 G72 O4 C30 SING N N 22 G72 O4 HO4 SING N N 23 G72 C10 C5 SING N N 24 G72 C5 C6 DOUB N N 25 G72 F5 C25 SING N E 26 G72 C6 C7 SING N N 27 G72 C6 H6 SING N N 28 G72 C25 F6 SING N N 29 G72 C8 C7 DOUB N N 30 G72 C7 H7 SING N N 31 G72 C9 C8 SING N N 32 G72 C8 C14 SING N N 33 G72 C11 C9 SING N N 34 G72 C9 H9 SING N N 35 G72 C9 H9A SING N N 36 G72 C10 H10 SING N N 37 G72 C10 H10A SING N N 38 G72 C11 C12 SING N N 39 G72 C11 H11 SING N N 40 G72 C11 H11A SING N N 41 G72 C12 C13 SING N N 42 G72 C12 H12 SING N N 43 G72 C12 H12A SING N N 44 G72 C18 C13 SING N N 45 G72 C13 C17 SING N N 46 G72 C13 C14 SING N N 47 G72 C14 C15 SING N N 48 G72 C14 H14 SING N N 49 G72 C16 C15 SING N N 50 G72 C15 H15 SING N N 51 G72 C15 H15A SING N N 52 G72 C17 C16 SING N N 53 G72 C16 H16 SING N N 54 G72 C16 H16A SING N N 55 G72 C20 C17 SING N N 56 G72 C17 H17 SING N N 57 G72 C18 H18 SING N N 58 G72 C18 H18A SING N N 59 G72 C18 H18B SING N N 60 G72 C21 C20 SING N N 61 G72 C20 C27 SING N N 62 G72 C20 H20 SING N N 63 G72 C22 C21 SING N N 64 G72 C21 H21 SING N N 65 G72 C21 H21A SING N N 66 G72 C23 C22 TRIP N N 67 G72 C24 C23 SING N N 68 G72 C25 C24 SING N N 69 G72 C26 C24 SING N N 70 G72 C27 C28 SING N N 71 G72 C27 H27 SING N N 72 G72 C27 H27A SING N N 73 G72 C28 C29 SING N N 74 G72 C28 H28 SING N N 75 G72 C28 H28A SING N N 76 G72 C29 C30 SING N N 77 G72 C29 H29 SING N N 78 G72 C29 H29A SING N N 79 G72 C30 C32 SING N N 80 G72 C30 C31 SING N N 81 G72 C31 H31 SING N N 82 G72 C31 H31A SING N N 83 G72 C31 H31B SING N N 84 G72 C32 H32 SING N N 85 G72 C32 H32A SING N N 86 G72 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 G72 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" G72 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" G72 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" G72 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" G72 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" G72 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+/m0/s1" G72 InChIKey InChI 1.03 RAYDHJNMFBHXHA-KPUKIUDSSA-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 G72 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3R,7E,17beta)-17-[(6S)-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" G72 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(6S)-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 G72 "Create component" 2010-07-22 RCSB G72 "Modify descriptor" 2011-06-04 RCSB G72 "Modify synonyms" 2021-03-12 RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 G72 "1,25-dihydroxy-20S-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalciferol" PDB ? 2 G72 Gemini-0072 PDB ? ##