data_1CA # _chem_comp.id 1CA _chem_comp.name DESOXYCORTICOSTERONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-PREGNEN-21-OL-3,20-DIONE; DOC; 21-HYDROXYPROGESTERONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-11 _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 330.461 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1CA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Y9R _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 1CA C1 C1 C 0 1 N N N 123.114 20.114 23.578 3.006 1.707 0.276 C1 1CA 1 1CA C2 C2 C 0 1 N N N 122.534 18.719 24.248 4.468 1.799 -0.156 C2 1CA 2 1CA C3 C3 C 0 1 N N N 121.203 18.926 25.073 5.147 0.507 0.257 C3 1CA 3 1CA C4 C4 C 0 1 N N N 120.324 20.088 24.904 4.469 -0.737 -0.125 C4 1CA 4 1CA C5 C5 C 0 1 N N N 120.586 21.091 23.876 3.165 -0.728 -0.398 C5 1CA 5 1CA C6 C6 C 0 1 N N N 119.539 22.272 23.703 2.521 -2.041 -0.804 C6 1CA 6 1CA C7 C7 C 0 1 N N N 120.170 23.677 23.556 1.257 -2.246 0.035 C7 1CA 7 1CA C8 C8 C 0 1 N N S 121.383 23.816 22.526 0.341 -1.031 -0.134 C8 1CA 8 1CA C9 C9 C 0 1 N N S 122.581 22.721 22.917 1.031 0.205 0.459 C9 1CA 9 1CA C10 C10 C 0 1 N N R 121.997 21.126 22.978 2.313 0.488 -0.336 C10 1CA 10 1CA C11 C11 C 0 1 N N N 123.936 22.921 22.097 0.131 1.437 0.408 C11 1CA 11 1CA C12 C12 C 0 1 N N N 124.415 24.422 22.067 -1.227 1.176 1.080 C12 1CA 12 1CA C13 C13 C 0 1 N N S 123.265 25.449 21.404 -1.855 -0.007 0.370 C13 1CA 13 1CA C14 C14 C 0 1 N N S 121.991 25.339 22.407 -0.956 -1.241 0.649 C14 1CA 14 1CA C15 C15 C 0 1 N N N 121.067 26.573 22.046 -1.839 -2.399 0.169 C15 1CA 15 1CA C16 C16 C 0 1 N N N 122.035 27.652 21.608 -3.248 -2.003 0.690 C16 1CA 16 1CA C17 C17 C 0 1 N N S 123.467 27.015 21.607 -3.227 -0.452 0.864 C17 1CA 17 1CA C18 C18 C 0 1 N N N 123.017 25.048 19.832 -1.911 0.263 -1.135 C18 1CA 18 1CA C19 C19 C 0 1 N N N 121.595 20.531 21.590 1.913 0.839 -1.770 C19 1CA 19 1CA C20 C20 C 0 1 N N N 124.391 27.617 20.613 -4.321 0.180 0.043 C20 1CA 20 1CA C21 C21 C 0 1 N N N 125.865 27.517 20.833 -4.898 1.511 0.453 C21 1CA 21 1CA O3 O3 O 0 1 N N N 120.940 18.118 25.887 6.193 0.503 0.871 O3 1CA 22 1CA O20 O20 O 0 1 N N N 123.925 28.113 19.542 -4.735 -0.379 -0.944 O20 1CA 23 1CA O21 O21 O 0 1 N N N 126.744 27.924 19.787 -5.912 1.897 -0.477 O21 1CA 24 1CA H11 1H1 H 0 1 N N N 123.869 19.873 22.794 2.961 1.631 1.362 H11 1CA 25 1CA H12 2H1 H 0 1 N N N 123.756 20.651 24.315 2.485 2.612 -0.038 H12 1CA 26 1CA H21 1H2 H 0 1 N N N 123.315 18.226 24.874 4.948 2.643 0.338 H21 1CA 27 1CA H22 2H2 H 0 1 N N N 122.398 17.933 23.469 4.528 1.918 -1.238 H22 1CA 28 1CA H4 H4 H 0 1 N N N 119.448 20.210 25.563 5.028 -1.660 -0.185 H4 1CA 29 1CA H61 1H6 H 0 1 N N N 118.804 22.264 24.541 3.217 -2.861 -0.624 H61 1CA 30 1CA H62 2H6 H 0 1 N N N 118.857 22.062 22.846 2.257 -2.007 -1.861 H62 1CA 31 1CA H71 1H7 H 0 1 N N N 120.486 24.051 24.558 1.530 -2.353 1.085 H71 1CA 32 1CA H72 2H7 H 0 1 N N N 119.377 24.418 23.301 0.738 -3.143 -0.301 H72 1CA 33 1CA H8 H8 H 0 1 N N N 120.972 23.586 21.515 0.131 -0.868 -1.192 H8 1CA 34 1CA H9 H9 H 0 1 N N N 122.893 22.952 23.962 1.295 0.001 1.497 H9 1CA 35 1CA H111 1H11 H 0 0 N N N 123.842 22.511 21.064 -0.034 1.713 -0.633 H111 1CA 36 1CA H112 2H11 H 0 0 N N N 124.740 22.253 22.485 0.628 2.261 0.920 H112 1CA 37 1CA H121 1H12 H 0 0 N N N 125.393 24.521 21.541 -1.866 2.053 0.978 H121 1CA 38 1CA H122 2H12 H 0 0 N N N 124.723 24.766 23.082 -1.081 0.942 2.134 H122 1CA 39 1CA H14 H14 H 0 1 N N N 122.229 25.450 23.491 -0.745 -1.339 1.714 H14 1CA 40 1CA H151 1H15 H 0 0 N N N 120.379 26.883 22.867 -1.835 -2.462 -0.920 H151 1CA 41 1CA H152 2H15 H 0 0 N N N 120.271 26.344 21.299 -1.515 -3.341 0.611 H152 1CA 42 1CA H161 1H16 H 0 0 N N N 121.968 28.577 22.227 -4.009 -2.288 -0.036 H161 1CA 43 1CA H162 2H16 H 0 0 N N N 121.762 28.114 20.631 -3.442 -2.487 1.647 H162 1CA 44 1CA H17 H17 H 0 1 N N N 123.976 27.224 22.577 -3.345 -0.188 1.915 H17 1CA 45 1CA H181 1H18 H 0 0 N N N 122.745 23.974 19.709 -0.906 0.469 -1.505 H181 1CA 46 1CA H182 2H18 H 0 0 N N N 122.253 25.730 19.392 -2.314 -0.611 -1.647 H182 1CA 47 1CA H183 3H18 H 0 0 N N N 123.964 25.040 19.244 -2.552 1.124 -1.327 H183 1CA 48 1CA H191 1H19 H 0 0 N N N 121.258 19.469 21.639 2.804 1.093 -2.344 H191 1CA 49 1CA H192 2H19 H 0 0 N N N 120.827 21.227 21.178 1.416 -0.016 -2.229 H192 1CA 50 1CA H193 3H19 H 0 0 N N N 122.460 20.363 20.907 1.233 1.692 -1.759 H193 1CA 51 1CA H211 1H21 H 0 0 N N N 126.115 26.471 21.128 -5.332 1.427 1.449 H211 1CA 52 1CA H212 2H21 H 0 0 N N N 126.129 28.073 21.763 -4.109 2.262 0.463 H212 1CA 53 1CA HO HO H 0 1 N N N 127.682 27.860 19.927 -6.254 2.751 -0.179 HO 1CA 54 # # 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 1CA C1 C2 SING N N 1 1CA C1 C10 SING N N 2 1CA C1 H11 SING N N 3 1CA C1 H12 SING N N 4 1CA C2 C3 SING N N 5 1CA C2 H21 SING N N 6 1CA C2 H22 SING N N 7 1CA C3 C4 SING N N 8 1CA C3 O3 DOUB N N 9 1CA C4 C5 DOUB N N 10 1CA C4 H4 SING N N 11 1CA C5 C6 SING N N 12 1CA C5 C10 SING N N 13 1CA C6 C7 SING N N 14 1CA C6 H61 SING N N 15 1CA C6 H62 SING N N 16 1CA C7 C8 SING N N 17 1CA C7 H71 SING N N 18 1CA C7 H72 SING N N 19 1CA C8 C9 SING N N 20 1CA C8 C14 SING N N 21 1CA C8 H8 SING N N 22 1CA C9 C10 SING N N 23 1CA C9 C11 SING N N 24 1CA C9 H9 SING N N 25 1CA C10 C19 SING N N 26 1CA C11 C12 SING N N 27 1CA C11 H111 SING N N 28 1CA C11 H112 SING N N 29 1CA C12 C13 SING N N 30 1CA C12 H121 SING N N 31 1CA C12 H122 SING N N 32 1CA C13 C14 SING N N 33 1CA C13 C17 SING N N 34 1CA C13 C18 SING N N 35 1CA C14 C15 SING N N 36 1CA C14 H14 SING N N 37 1CA C15 C16 SING N N 38 1CA C15 H151 SING N N 39 1CA C15 H152 SING N N 40 1CA C16 C17 SING N N 41 1CA C16 H161 SING N N 42 1CA C16 H162 SING N N 43 1CA C17 C20 SING N N 44 1CA C17 H17 SING N N 45 1CA C18 H181 SING N N 46 1CA C18 H182 SING N N 47 1CA C18 H183 SING N N 48 1CA C19 H191 SING N N 49 1CA C19 H192 SING N N 50 1CA C19 H193 SING N N 51 1CA C20 C21 SING N N 52 1CA C20 O20 DOUB N N 53 1CA C21 O21 SING N N 54 1CA C21 H211 SING N N 55 1CA C21 H212 SING N N 56 1CA O21 HO SING N N 57 # # 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 1CA SMILES ACDLabs 10.04 "O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4" 1CA SMILES_CANONICAL CACTVS 3.341 "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO" 1CA SMILES CACTVS 3.341 "C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO" 1CA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C" 1CA SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C" 1CA InChI InChI 1.03 "InChI=1S/C21H30O3/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/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1" 1CA InChIKey InChI 1.03 ZESRJSPZRDMNHY-YFWFAHHUSA-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 1CA "SYSTEMATIC NAME" ACDLabs 10.04 "(14beta)-21-hydroxypregn-4-ene-3,20-dione" 1CA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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 1CA "Create component" 2005-01-11 RCSB 1CA "Modify descriptor" 2011-06-04 RCSB 1CA "Modify synonyms" 2020-06-05 PDBE # # 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 1CA "4-PREGNEN-21-OL-3,20-DIONE" ? ? 2 1CA DOC ? ? 3 1CA 21-HYDROXYPROGESTERONE ? ? ##