data_A8Z # _chem_comp.id A8Z _chem_comp.name Tetrahydrodeoxycorticosterone _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H34 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-17 _chem_comp.pdbx_modified_date 2017-10-06 _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 334.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A8Z _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 5OSB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 A8Z C2 C1 C 0 1 N N N 11.800 -1.123 224.850 4.315 -1.890 0.301 C2 A8Z 1 A8Z C5 C2 C 0 1 N N S 13.013 -3.791 224.939 3.202 0.807 0.044 C5 A8Z 2 A8Z C4 C3 C 0 1 N N N 12.603 -3.135 223.617 4.528 0.555 0.764 C4 A8Z 3 A8Z C6 C4 C 0 1 N N N 13.057 -5.308 224.846 2.514 2.028 0.658 C6 A8Z 4 A8Z C7 C5 C 0 1 N N N 13.626 -5.913 226.125 1.186 2.280 -0.059 C7 A8Z 5 A8Z C8 C6 C 0 1 N N R 12.849 -5.473 227.368 0.283 1.056 0.099 C8 A8Z 6 A8Z C9 C7 C 0 1 N N S 12.756 -3.939 227.440 0.975 -0.165 -0.529 C9 A8Z 7 A8Z O O1 O 0 1 N N N 12.244 -7.367 232.633 -4.804 0.363 0.965 O A8Z 8 A8Z C1 C8 C 0 1 N N N 12.244 -1.771 226.164 2.989 -1.639 -0.419 C1 A8Z 9 A8Z C10 C9 C 0 1 N N S 12.162 -3.307 226.136 2.298 -0.418 0.194 C10 A8Z 10 A8Z C11 C10 C 0 1 N N N 12.071 -3.467 228.730 0.094 -1.408 -0.455 C11 A8Z 11 A8Z C12 C11 C 0 1 N N N 12.680 -4.072 229.995 -1.284 -1.156 -1.090 C12 A8Z 12 A8Z C13 C12 C 0 1 N N S 12.736 -5.604 229.942 -1.908 0.019 -0.363 C13 A8Z 13 A8Z C14 C13 C 0 1 N N S 13.496 -5.988 228.657 -1.023 1.264 -0.645 C14 A8Z 14 A8Z C15 C14 C 0 1 N N N 13.768 -7.489 228.832 -1.913 2.401 -0.130 C15 A8Z 15 A8Z C16 C15 C 0 1 N N N 13.995 -7.663 230.349 -3.324 1.995 -0.637 C16 A8Z 16 A8Z C17 C16 C 0 1 N N S 13.646 -6.304 230.992 -3.290 0.458 -0.837 C17 A8Z 17 A8Z C18 C17 C 0 1 N N N 11.316 -6.197 229.986 -1.942 -0.263 1.140 C18 A8Z 18 A8Z C19 C18 C 0 1 N N N 10.686 -3.707 225.952 2.030 -0.676 1.678 C19 A8Z 19 A8Z C20 C19 C 0 1 N N N 12.951 -6.429 232.334 -4.360 -0.201 -0.007 C20 A8Z 20 A8Z C3 C20 C 0 1 N N R 12.635 -1.622 223.690 5.218 -0.665 0.150 C3 A8Z 21 A8Z O1 O2 O 0 1 N N N 12.637 -5.722 234.553 -5.880 -1.972 0.546 O1 A8Z 22 A8Z O2 O3 O 0 1 N N N 13.987 -1.178 223.835 5.466 -0.424 -1.237 O2 A8Z 23 A8Z C21 C21 C 0 1 N N N 13.187 -5.286 233.325 -4.878 -1.564 -0.388 C21 A8Z 24 A8Z H11 H1 H 0 1 N N N 11.912 -0.032 224.931 4.126 -2.074 1.359 H11 A8Z 25 A8Z H12 H2 H 0 1 N N N 10.744 -1.370 224.666 4.806 -2.760 -0.136 H12 A8Z 26 A8Z H1 H3 H 0 1 N N N 14.043 -3.461 225.142 3.392 0.991 -1.013 H1 A8Z 27 A8Z H14 H4 H 0 1 N N N 11.581 -3.455 223.365 5.172 1.429 0.657 H14 A8Z 28 A8Z H13 H5 H 0 1 N N N 13.295 -3.466 222.829 4.339 0.371 1.821 H13 A8Z 29 A8Z H15 H6 H 0 1 N N N 12.037 -5.689 224.689 2.328 1.847 1.716 H15 A8Z 30 A8Z H16 H7 H 0 1 N N N 13.692 -5.599 223.996 3.158 2.901 0.547 H16 A8Z 31 A8Z H18 H8 H 0 1 N N N 13.581 -7.009 226.049 0.697 3.151 0.378 H18 A8Z 32 A8Z H17 H9 H 0 1 N N N 14.674 -5.596 226.231 1.372 2.461 -1.117 H17 A8Z 33 A8Z H2 H10 H 0 1 N N N 11.829 -5.880 227.304 0.095 0.871 1.157 H2 A8Z 34 A8Z H3 H11 H 0 1 N N N 13.793 -3.577 227.499 1.192 0.052 -1.575 H3 A8Z 35 A8Z H9 H12 H 0 1 N N N 13.286 -1.479 226.364 3.178 -1.456 -1.476 H9 A8Z 36 A8Z H10 H13 H 0 1 N N N 11.598 -1.400 226.973 2.346 -2.512 -0.311 H10 A8Z 37 A8Z H19 H14 H 0 1 N N N 12.157 -2.372 228.790 0.586 -2.225 -0.983 H19 A8Z 38 A8Z H20 H15 H 0 1 N N N 11.009 -3.749 228.685 -0.040 -1.688 0.589 H20 A8Z 39 A8Z H21 H16 H 0 1 N N N 13.703 -3.685 230.115 -1.167 -0.918 -2.148 H21 A8Z 40 A8Z H22 H17 H 0 1 N N N 12.070 -3.770 230.860 -1.911 -2.040 -0.976 H22 A8Z 41 A8Z H4 H18 H 0 1 N N N 14.475 -5.492 228.725 -0.837 1.382 -1.712 H4 A8Z 42 A8Z H23 H19 H 0 1 N N N 12.905 -8.083 228.497 -1.892 2.444 0.959 H23 A8Z 43 A8Z H24 H20 H 0 1 N N N 14.662 -7.791 228.267 -1.608 3.355 -0.561 H24 A8Z 44 A8Z H26 H21 H 0 1 N N N 13.339 -8.452 230.745 -4.078 2.259 0.105 H26 A8Z 45 A8Z H25 H22 H 0 1 N N N 15.045 -7.923 230.551 -3.539 2.491 -1.583 H25 A8Z 46 A8Z H5 H23 H 0 1 N N N 14.568 -5.716 231.112 -3.423 0.212 -1.891 H5 A8Z 47 A8Z H31 H24 H 0 1 N N N 10.820 -5.893 230.920 -0.932 -0.467 1.495 H31 A8Z 48 A8Z H30 H25 H 0 1 N N N 10.737 -5.827 229.127 -2.342 0.606 1.663 H30 A8Z 49 A8Z H32 H26 H 0 1 N N N 11.376 -7.295 229.943 -2.577 -1.127 1.334 H32 A8Z 50 A8Z H8 H27 H 0 1 N N N 10.100 -3.354 226.813 1.538 0.194 2.115 H8 A8Z 51 A8Z H6 H28 H 0 1 N N N 10.295 -3.251 225.030 1.386 -1.549 1.785 H6 A8Z 52 A8Z H7 H29 H 0 1 N N N 10.609 -4.802 225.881 2.974 -0.855 2.193 H7 A8Z 53 A8Z H H30 H 0 1 N N N 12.212 -1.219 222.758 6.163 -0.844 0.662 H A8Z 54 A8Z H29 H31 H 0 1 N N N 12.215 -6.564 234.430 -6.258 -2.843 0.362 H29 A8Z 55 A8Z H33 H32 H 0 1 N N N 14.006 -0.229 223.881 5.903 -1.157 -1.691 H33 A8Z 56 A8Z H28 H33 H 0 1 N N N 14.264 -5.091 233.435 -5.309 -1.523 -1.388 H28 A8Z 57 A8Z H27 H34 H 0 1 N N N 12.682 -4.371 232.982 -4.056 -2.281 -0.375 H27 A8Z 58 # 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 A8Z C4 C3 SING N N 1 A8Z C4 C5 SING N N 2 A8Z C3 O2 SING N N 3 A8Z C3 C2 SING N N 4 A8Z C6 C5 SING N N 5 A8Z C6 C7 SING N N 6 A8Z C2 C1 SING N N 7 A8Z C5 C10 SING N N 8 A8Z C19 C10 SING N N 9 A8Z C7 C8 SING N N 10 A8Z C10 C1 SING N N 11 A8Z C10 C9 SING N N 12 A8Z C8 C9 SING N N 13 A8Z C8 C14 SING N N 14 A8Z C9 C11 SING N N 15 A8Z C14 C15 SING N N 16 A8Z C14 C13 SING N N 17 A8Z C11 C12 SING N N 18 A8Z C15 C16 SING N N 19 A8Z C13 C18 SING N N 20 A8Z C13 C12 SING N N 21 A8Z C13 C17 SING N N 22 A8Z C16 C17 SING N N 23 A8Z C17 C20 SING N N 24 A8Z C20 O DOUB N N 25 A8Z C20 C21 SING N N 26 A8Z C21 O1 SING N N 27 A8Z C2 H11 SING N N 28 A8Z C2 H12 SING N N 29 A8Z C5 H1 SING N N 30 A8Z C4 H14 SING N N 31 A8Z C4 H13 SING N N 32 A8Z C6 H15 SING N N 33 A8Z C6 H16 SING N N 34 A8Z C7 H18 SING N N 35 A8Z C7 H17 SING N N 36 A8Z C8 H2 SING N N 37 A8Z C9 H3 SING N N 38 A8Z C1 H9 SING N N 39 A8Z C1 H10 SING N N 40 A8Z C11 H19 SING N N 41 A8Z C11 H20 SING N N 42 A8Z C12 H21 SING N N 43 A8Z C12 H22 SING N N 44 A8Z C14 H4 SING N N 45 A8Z C15 H23 SING N N 46 A8Z C15 H24 SING N N 47 A8Z C16 H26 SING N N 48 A8Z C16 H25 SING N N 49 A8Z C17 H5 SING N N 50 A8Z C18 H31 SING N N 51 A8Z C18 H30 SING N N 52 A8Z C18 H32 SING N N 53 A8Z C19 H8 SING N N 54 A8Z C19 H6 SING N N 55 A8Z C19 H7 SING N N 56 A8Z C3 H SING N N 57 A8Z O1 H29 SING N N 58 A8Z O2 H33 SING N N 59 A8Z C21 H28 SING N N 60 A8Z C21 H27 SING N N 61 # 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 A8Z InChI InChI 1.03 "InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1" A8Z InChIKey InChI 1.03 CYKYBWRSLLXBOW-GDYGHMJCSA-N A8Z SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@H]23" A8Z SMILES CACTVS 3.385 "C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C)CC[CH]23" A8Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O" A8Z SMILES "OpenEye OEToolkits" 2.0.6 "CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O" # 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 A8Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A8Z "Create component" 2017-08-17 EBI A8Z "Other modification" 2017-09-06 EBI A8Z "Initial release" 2017-10-11 RCSB #