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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b ZESRJSPZRDMNHY-YFWFAHHUBD                                                                                                                                 
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                                                                                                                 
# 
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 
# 
