data_FFA
# 
_chem_comp.id                                    FFA 
_chem_comp.name                                  (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H28 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         EPI-TESTOSTERONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        288.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FFA 
_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        ? 
_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 
FFA C1   C1   C 0 1 N N N 95.981 33.223 224.665 -0.109 1.079  4.547  C1   FFA 1  
FFA C2   C2   C 0 1 N N N 95.922 34.311 225.770 0.051  2.554  4.214  C2   FFA 2  
FFA C3   C3   C 0 1 N N N 94.505 34.744 226.146 0.777  2.721  2.906  C3   FFA 3  
FFA C4   C4   C 0 1 N N N 93.370 33.833 225.812 0.527  1.727  1.837  C4   FFA 4  
FFA C5   C5   C 0 1 N N N 93.530 32.642 225.177 -0.226 0.636  2.057  C5   FFA 5  
FFA C6   C6   C 0 1 N N R 94.900 32.065 224.703 -0.809 0.258  3.425  C6   FFA 6  
FFA C7   C7   C 0 1 N N S 94.767 31.492 223.226 -0.554 -1.274 3.701  C7   FFA 7  
FFA C8   C8   C 0 1 N N S 93.544 30.510 223.056 -0.976 -2.184 2.505  C8   FFA 8  
FFA C9   C9   C 0 1 N N N 92.229 31.225 223.472 -0.256 -1.739 1.226  C9   FFA 9  
FFA C10  C10  C 0 1 N N N 92.290 31.782 224.910 -0.556 -0.281 0.903  C10  FFA 10 
FFA C11  C11  C 0 1 N N N 96.105 30.814 222.720 -1.146 -1.778 5.046  C11  FFA 11 
FFA C12  C12  C 0 1 N N N 95.922 30.296 221.264 -0.911 -3.279 5.295  C12  FFA 12 
FFA C14  C14  C 0 1 N N S 93.472 29.967 221.588 -0.651 -3.642 2.851  C14  FFA 13 
FFA C13  C13  C 0 1 N N S 94.773 29.242 221.162 -1.390 -4.132 4.112  C13  FFA 14 
FFA C15  C15  C 0 1 N N N 92.383 28.967 221.165 -0.945 -4.724 1.817  C15  FFA 15 
FFA C16  C16  C 0 1 N N N 92.896 28.499 219.775 -1.002 -6.030 2.634  C16  FFA 16 
FFA C17  C17  C 0 1 N N R 94.432 28.730 219.747 -0.969 -5.617 4.121  C17  FFA 17 
FFA C18  C18  C 0 1 N N N 95.164 27.966 221.993 -2.935 -4.068 4.011  C18  FFA 18 
FFA C19  C19  C 0 1 N N N 95.344 30.995 225.744 -2.315 0.603  3.419  C19  FFA 19 
FFA O3   O3   O 0 1 N N N 94.303 35.808 226.717 1.505  3.686  2.686  O3   FFA 20 
FFA O17  O17  O 0 1 N N N 94.733 29.706 218.728 0.358  -5.772 4.615  O17  FFA 21 
FFA H11  1H1  H 0 1 N N N 96.966 32.740 224.749 0.890  0.663  4.739  H11  FFA 22 
FFA H12  2H1  H 0 1 N N N 95.779 33.764 223.729 -0.669 0.996  5.487  H12  FFA 23 
FFA H21  1H2  H 0 1 N N N 96.403 33.904 226.672 0.633  3.043  5.003  H21  FFA 24 
FFA H22  2H2  H 0 1 N N N 96.432 35.200 225.371 -0.919 3.056  4.141  H22  FFA 25 
FFA H4   H4   H 0 1 N N N 92.371 34.136 226.089 0.933  1.955  0.857  H4   FFA 26 
FFA H7   H7   H 0 1 N N N 94.572 32.368 222.590 0.537  -1.394 3.798  H7   FFA 27 
FFA H8   H8   H 0 1 N N N 93.682 29.642 223.718 -2.057 -2.084 2.344  H8   FFA 28 
FFA H91  1H9  H 0 1 N N N 92.054 32.063 222.781 -0.572 -2.358 0.378  H91  FFA 29 
FFA H92  2H9  H 0 1 N N N 91.416 30.485 223.432 0.828  -1.878 1.334  H92  FFA 30 
FFA H101 1H10 H 0 0 N N N 91.398 32.405 225.075 -1.621 -0.172 0.661  H101 FFA 31 
FFA H102 2H10 H 0 0 N N N 92.336 30.921 225.593 -0.003 0.000  -0.002 H102 FFA 32 
FFA H111 1H11 H 0 0 N N N 96.355 29.969 223.378 -2.224 -1.578 5.070  H111 FFA 33 
FFA H112 2H11 H 0 0 N N N 96.916 31.557 222.740 -0.706 -1.227 5.884  H112 FFA 34 
FFA H121 1H12 H 0 0 N N N 96.861 29.826 220.936 0.161  -3.428 5.473  H121 FFA 35 
FFA H122 2H12 H 0 0 N N N 95.659 31.153 220.626 -1.425 -3.583 6.215  H122 FFA 36 
FFA H14  H14  H 0 1 N N N 93.250 30.930 221.105 0.435  -3.688 3.039  H14  FFA 37 
FFA H151 1H15 H 0 0 N N N 91.391 29.439 221.102 -0.176 -4.773 1.039  H151 FFA 38 
FFA H152 2H15 H 0 0 N N N 92.238 28.144 221.881 -1.909 -4.549 1.324  H152 FFA 39 
FFA H161 1H16 H 0 0 N N N 92.410 29.079 218.976 -1.933 -6.557 2.402  H161 FFA 40 
FFA H162 2H16 H 0 0 N N N 92.660 27.437 219.612 -0.164 -6.686 2.377  H162 FFA 41 
FFA H17  H17  H 0 1 N N N 95.017 27.830 219.507 -1.624 -6.245 4.732  H17  FFA 42 
FFA H181 1H18 H 0 0 N N N 95.255 27.102 221.318 -3.374 -3.816 4.981  H181 FFA 43 
FFA H182 2H18 H 0 0 N N N 96.125 28.139 222.499 -3.241 -3.308 3.286  H182 FFA 44 
FFA H183 3H18 H 0 0 N N N 94.385 27.764 222.743 -3.340 -5.033 3.690  H183 FFA 45 
FFA H191 1H19 H 0 0 N N N 95.449 30.020 225.246 -2.632 0.960  4.403  H191 FFA 46 
FFA H192 2H19 H 0 0 N N N 96.309 31.288 226.182 -2.528 1.384  2.683  H192 FFA 47 
FFA H193 3H19 H 0 0 N N N 94.587 30.921 226.539 -2.910 -0.280 3.165  H193 FFA 48 
FFA HO17 HO17 H 0 0 N N N 94.799 30.567 219.123 0.908  -6.032 3.859  HO17 FFA 49 
# 
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 
FFA C1  C6   SING N N 1  
FFA C1  C2   SING N N 2  
FFA C1  H11  SING N N 3  
FFA C1  H12  SING N N 4  
FFA C2  C3   SING N N 5  
FFA C2  H21  SING N N 6  
FFA C2  H22  SING N N 7  
FFA C3  C4   SING N N 8  
FFA C3  O3   DOUB N N 9  
FFA C4  C5   DOUB N N 10 
FFA C4  H4   SING N N 11 
FFA C5  C6   SING N N 12 
FFA C5  C10  SING N N 13 
FFA C6  C7   SING N N 14 
FFA C6  C19  SING N N 15 
FFA C7  C11  SING N N 16 
FFA C7  C8   SING N N 17 
FFA C7  H7   SING N N 18 
FFA C8  C14  SING N N 19 
FFA C8  C9   SING N N 20 
FFA C8  H8   SING N N 21 
FFA C9  C10  SING N N 22 
FFA C9  H91  SING N N 23 
FFA C9  H92  SING N N 24 
FFA C10 H101 SING N N 25 
FFA C10 H102 SING N N 26 
FFA C11 C12  SING N N 27 
FFA C11 H111 SING N N 28 
FFA C11 H112 SING N N 29 
FFA C12 C13  SING N N 30 
FFA C12 H121 SING N N 31 
FFA C12 H122 SING N N 32 
FFA C14 C13  SING N N 33 
FFA C14 C15  SING N N 34 
FFA C14 H14  SING N N 35 
FFA C13 C17  SING N N 36 
FFA C13 C18  SING N N 37 
FFA C15 C16  SING N N 38 
FFA C15 H151 SING N N 39 
FFA C15 H152 SING N N 40 
FFA C16 C17  SING N N 41 
FFA C16 H161 SING N N 42 
FFA C16 H162 SING N N 43 
FFA C17 O17  SING N N 44 
FFA C17 H17  SING N N 45 
FFA C18 H181 SING N N 46 
FFA C18 H182 SING N N 47 
FFA C18 H183 SING N N 48 
FFA C19 H191 SING N N 49 
FFA C19 H192 SING N N 50 
FFA C19 H193 SING N N 51 
FFA O17 HO17 SING N N 52 
# 
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 
FFA SMILES           ACDLabs              10.04 O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4                                                                                                       
FFA InChI            InChI                1.02b InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 
FFA InChIKey         InChI                1.02b MUMGGOZAMZWBJJ-KZYORJDKBD                                                                                                                     
FFA SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O                                                                                   
FFA SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O                                                                                           
FFA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C                                                                                    
FFA SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC3C(C1CCC2O)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 
FFA "SYSTEMATIC NAME" ACDLabs              10.04 (10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one                                                             
FFA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 
# 
