data_3T5 # _chem_comp.id 3T5 _chem_comp.name "(11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 F O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Dexamethasone 21-phosphate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 472.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3T5 _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 3TC5 _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 3T5 F F F 0 1 N N N 37.966 -11.460 16.010 -2.845 0.299 1.550 F 3T5 1 3T5 P P P 0 1 N N N 43.190 -17.743 13.227 5.847 -1.414 -0.026 P 3T5 2 3T5 C1 C1 C 0 1 N N N 37.935 -16.004 16.366 0.495 0.134 -1.329 C1 3T5 3 3T5 O1 O1 O 0 1 N N N 38.941 -14.030 18.340 -0.915 -1.720 -0.758 O1 3T5 4 3T5 C2 C2 C 0 1 N N S 38.288 -14.862 15.401 0.331 0.710 0.079 C2 3T5 5 3T5 O2 O2 O 0 1 N N N 37.088 -7.482 18.600 -7.455 -1.611 0.781 O2 3T5 6 3T5 C3 C3 C 0 1 N N N 39.466 -14.028 15.944 -0.010 -0.402 1.053 C3 3T5 7 3T5 O3 O3 O 0 1 N N N 39.086 -14.391 13.132 1.736 1.604 1.844 O3 3T5 8 3T5 C4 C4 C 0 1 N N S 39.035 -13.185 17.178 -1.247 -1.126 0.498 C4 3T5 9 3T5 O4 O4 O 0 1 N N N 38.932 -17.781 13.973 3.086 1.473 -1.346 O4 3T5 10 3T5 C5 C5 C 0 1 N N R 37.730 -12.365 16.959 -2.420 -0.171 0.302 C5 3T5 11 3T5 O5 O5 O 0 1 N N N 41.654 -17.671 13.823 4.731 -0.326 -0.428 O5 3T5 12 3T5 O6 O6 O 0 1 N N N 43.079 -17.794 11.627 5.189 -2.700 0.295 O6 3T5 13 3T5 C7 C7 C 0 1 N N S 37.292 -11.589 18.221 -3.574 -0.918 -0.374 C7 3T5 14 3T5 O7 O7 O 0 1 N N N 43.836 -16.318 13.607 6.862 -1.623 -1.258 O7 3T5 15 3T5 C8 C8 C 0 1 N N N 36.880 -12.507 19.379 -3.068 -1.431 -1.724 C8 3T5 16 3T5 O8 O8 O 0 1 N N N 43.951 -18.898 13.755 6.664 -0.894 1.260 O8 3T5 17 3T5 C9 C9 C 0 1 N N N 38.341 -10.790 18.680 -3.985 -2.098 0.437 C9 3T5 18 3T5 C10 C10 C 0 1 N N N 38.258 -9.406 18.811 -5.228 -2.333 0.828 C10 3T5 19 3T5 C11 C11 C 0 1 N N N 37.111 -8.705 18.460 -6.300 -1.390 0.467 C11 3T5 20 3T5 C12 C12 C 0 1 N N N 36.002 -9.387 17.969 -5.944 -0.176 -0.283 C12 3T5 21 3T5 C13 C13 C 0 1 N N N 36.050 -10.775 17.840 -4.691 0.042 -0.659 C13 3T5 22 3T5 C14 C14 C 0 1 N N N 34.863 -11.555 17.282 -4.360 1.323 -1.400 C14 3T5 23 3T5 C15 C15 C 0 1 N N N 35.324 -12.417 16.092 -3.188 2.001 -0.683 C15 3T5 24 3T5 C16 C16 C 0 1 N N S 36.589 -13.245 16.400 -2.038 1.025 -0.585 C16 3T5 25 3T5 C17 C17 C 0 1 N N S 37.098 -13.952 15.139 -0.850 1.717 0.102 C17 3T5 26 3T5 C18 C18 C 0 1 N N N 36.120 -14.865 14.400 -0.257 2.909 -0.657 C18 3T5 27 3T5 C19 C19 C 0 1 N N R 37.051 -15.719 13.512 1.190 2.992 -0.098 C19 3T5 28 3T5 C20 C20 C 0 1 N N N 36.839 -15.412 12.021 1.253 4.006 1.046 C20 3T5 29 3T5 C21 C21 C 0 1 N N R 38.496 -15.398 13.972 1.539 1.573 0.429 C21 3T5 30 3T5 C22 C22 C 0 1 N N N 39.402 -16.643 13.927 2.776 1.051 -0.257 C22 3T5 31 3T5 C23 C23 C 0 1 N N N 40.917 -16.435 13.788 3.625 0.003 0.414 C23 3T5 32 3T5 H1 H1 H 0 1 N N N 37.791 -15.598 17.378 -0.477 -0.181 -1.708 H1 3T5 33 3T5 H1A H1A H 0 1 N N N 37.008 -16.493 16.032 0.912 0.897 -1.987 H1A 3T5 34 3T5 H1B H1B H 0 1 N N N 38.753 -16.739 16.379 1.168 -0.723 -1.295 H1B 3T5 35 3T5 HO1 HO1 H 0 1 N N N 38.678 -13.510 19.090 -0.198 -2.367 -0.710 HO1 3T5 36 3T5 H3 H3 H 0 1 N N N 40.277 -14.709 16.243 0.825 -1.098 1.129 H3 3T5 37 3T5 H3A H3A H 0 1 N N N 39.817 -13.349 15.153 -0.235 0.019 2.033 H3A 3T5 38 3T5 HO3 HO3 H 0 1 N N N 39.206 -14.739 12.256 2.464 2.173 2.127 HO3 3T5 39 3T5 H4 H4 H 0 1 N N N 39.820 -12.431 17.337 -1.542 -1.911 1.195 H4 3T5 40 3T5 HO7 HO7 H 0 1 N N N 44.008 -15.826 12.813 7.563 -2.266 -1.085 HO7 3T5 41 3T5 H8 H8 H 0 1 N N N 36.581 -11.896 20.243 -2.476 -2.334 -1.571 H8 3T5 42 3T5 H8A H8A H 0 1 N N N 36.035 -13.137 19.065 -3.917 -1.658 -2.368 H8A 3T5 43 3T5 H8B H8B H 0 1 N N N 37.730 -13.147 19.659 -2.449 -0.667 -2.194 H8B 3T5 44 3T5 HO8 HO8 H 0 1 N N N 44.229 -19.451 13.034 7.122 -0.053 1.122 HO8 3T5 45 3T5 H9 H9 H 0 1 N N N 39.269 -11.272 18.949 -3.222 -2.806 0.725 H9 3T5 46 3T5 H10 H10 H 0 1 N N N 39.108 -8.863 19.196 -5.455 -3.214 1.409 H10 3T5 47 3T5 H12 H12 H 0 1 N N N 35.110 -8.845 17.690 -6.710 0.545 -0.530 H12 3T5 48 3T5 H14 H14 H 0 1 N N N 34.451 -12.206 18.067 -4.078 1.092 -2.427 H14 3T5 49 3T5 H14A H14A H 0 0 N N N 34.088 -10.851 16.945 -5.226 1.985 -1.397 H14A 3T5 50 3T5 H15 H15 H 0 1 N N N 34.511 -13.112 15.833 -2.877 2.880 -1.247 H15 3T5 51 3T5 H15A H15A H 0 0 N N N 35.546 -11.749 15.247 -3.500 2.303 0.317 H15A 3T5 52 3T5 H16 H16 H 0 1 N N N 36.301 -13.986 17.160 -1.768 0.673 -1.581 H16 3T5 53 3T5 H17 H17 H 0 1 N N N 37.326 -13.069 14.524 -1.098 1.991 1.127 H17 3T5 54 3T5 H18 H18 H 0 1 N N N 35.538 -15.487 15.096 -0.245 2.716 -1.730 H18 3T5 55 3T5 H18A H18A H 0 0 N N N 35.400 -14.290 13.800 -0.811 3.821 -0.437 H18A 3T5 56 3T5 H19 H19 H 0 1 N N N 36.837 -16.792 13.622 1.882 3.277 -0.891 H19 3T5 57 3T5 H20 H20 H 0 1 N N N 37.516 -16.035 11.418 0.559 3.711 1.832 H20 3T5 58 3T5 H20A H20A H 0 0 N N N 35.797 -15.631 11.746 2.266 4.038 1.448 H20A 3T5 59 3T5 H20B H20B H 0 0 N N N 37.053 -14.350 11.831 0.980 4.993 0.672 H20B 3T5 60 3T5 H23 H23 H 0 1 N N N 41.259 -15.803 14.621 3.026 -0.890 0.592 H23 3T5 61 3T5 H23A H23A H 0 0 N N N 41.113 -15.941 12.825 3.994 0.389 1.365 H23A 3T5 62 # # 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 3T5 F C5 SING N N 1 3T5 O6 P DOUB N N 2 3T5 P O7 SING N N 3 3T5 P O8 SING N N 4 3T5 P O5 SING N N 5 3T5 C2 C1 SING N N 6 3T5 C1 H1 SING N N 7 3T5 C1 H1A SING N N 8 3T5 C1 H1B SING N N 9 3T5 C4 O1 SING N N 10 3T5 O1 HO1 SING N N 11 3T5 C21 C2 SING N N 12 3T5 C17 C2 SING N N 13 3T5 C2 C3 SING N N 14 3T5 C11 O2 DOUB N N 15 3T5 C3 C4 SING N N 16 3T5 C3 H3 SING N N 17 3T5 C3 H3A SING N N 18 3T5 O3 C21 SING N N 19 3T5 O3 HO3 SING N N 20 3T5 C5 C4 SING N N 21 3T5 C4 H4 SING N N 22 3T5 C22 O4 DOUB N N 23 3T5 C16 C5 SING N N 24 3T5 C5 C7 SING N N 25 3T5 C23 O5 SING N N 26 3T5 C13 C7 SING N N 27 3T5 C7 C9 SING N N 28 3T5 C7 C8 SING N N 29 3T5 O7 HO7 SING N N 30 3T5 C8 H8 SING N N 31 3T5 C8 H8A SING N N 32 3T5 C8 H8B SING N N 33 3T5 O8 HO8 SING N N 34 3T5 C9 C10 DOUB N N 35 3T5 C9 H9 SING N N 36 3T5 C11 C10 SING N N 37 3T5 C10 H10 SING N N 38 3T5 C12 C11 SING N N 39 3T5 C13 C12 DOUB N N 40 3T5 C12 H12 SING N N 41 3T5 C14 C13 SING N N 42 3T5 C15 C14 SING N N 43 3T5 C14 H14 SING N N 44 3T5 C14 H14A SING N N 45 3T5 C15 C16 SING N N 46 3T5 C15 H15 SING N N 47 3T5 C15 H15A SING N N 48 3T5 C17 C16 SING N N 49 3T5 C16 H16 SING N N 50 3T5 C18 C17 SING N N 51 3T5 C17 H17 SING N N 52 3T5 C19 C18 SING N N 53 3T5 C18 H18 SING N N 54 3T5 C18 H18A SING N N 55 3T5 C20 C19 SING N N 56 3T5 C19 C21 SING N N 57 3T5 C19 H19 SING N N 58 3T5 C20 H20 SING N N 59 3T5 C20 H20A SING N N 60 3T5 C20 H20B SING N N 61 3T5 C22 C21 SING N N 62 3T5 C23 C22 SING N N 63 3T5 C23 H23 SING N N 64 3T5 C23 H23A SING N N 65 # # 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 3T5 SMILES ACDLabs 12.01 "O=P(O)(O)OCC(=O)C4(O)C3(C(C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)C3)CC4C)C" 3T5 InChI InChI 1.03 "InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1" 3T5 InChIKey InChI 1.03 VQODGRNSFPNSQE-CXSFZGCWSA-N 3T5 SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO[P](O)(O)=O" 3T5 SMILES CACTVS 3.370 "C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]2(C)[C]1(O)C(=O)CO[P](O)(O)=O" 3T5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C" 3T5 SMILES "OpenEye OEToolkits" 1.7.2 "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C" # # 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 3T5 "SYSTEMATIC NAME" ACDLabs 12.01 "(11alpha,16beta)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate" 3T5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3T5 "Create component" 2011-08-15 RCSB 3T5 "Modify name" 2011-08-23 RCSB 3T5 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3T5 _pdbx_chem_comp_synonyms.name "Dexamethasone 21-phosphate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##