data_TES
# 
_chem_comp.id                                    TES 
_chem_comp.name                                  TESTOSTERONE 
_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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        288.424 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TES 
_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        1AFS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
TES C1   C1   C 0 1 N N N -18.934 65.420 -20.556 1.595  0.191  -2.488 C1   TES 1  
TES C2   C2   C 0 1 N N N -19.219 63.916 -20.548 1.346  -0.913 -3.513 C2   TES 2  
TES C3   C3   C 0 1 N N N -19.511 63.425 -19.195 0.135  -0.513 -4.334 C3   TES 3  
TES O3   O3   O 0 1 N N N -19.034 62.392 -18.774 0.161  -0.485 -5.547 O3   TES 4  
TES C4   C4   C 0 1 N N N -20.398 64.255 -18.396 -1.071 -0.162 -3.573 C4   TES 5  
TES C5   C5   C 0 1 N N N -20.657 65.547 -18.692 -0.941 0.280  -2.326 C5   TES 6  
TES C6   C6   C 0 1 N N N -21.548 66.345 -17.786 -2.193 0.601  -1.527 C6   TES 7  
TES C7   C7   C 0 1 N N N -20.950 67.696 -17.399 -2.114 -0.174 -0.207 C7   TES 8  
TES C8   C8   C 0 1 N N R -20.520 68.444 -18.679 -0.810 0.160  0.517  C8   TES 9  
TES C9   C9   C 0 1 N N S -19.531 67.636 -19.524 0.391  -0.293 -0.328 C9   TES 10 
TES C10  C10  C 0 1 N N R -20.077 66.259 -19.945 0.360  0.485  -1.643 C10  TES 11 
TES C11  C11  C 0 1 N N N -18.975 68.341 -20.780 1.712  -0.034 0.388  C11  TES 12 
TES C12  C12  C 0 1 N N N -18.387 69.708 -20.393 1.740  -0.684 1.781  C12  TES 13 
TES C13  C13  C 0 1 N N S -19.402 70.550 -19.640 0.563  -0.127 2.559  C13  TES 14 
TES C14  C14  C 0 1 N N S -19.860 69.791 -18.399 -0.728 -0.606 1.843  C14  TES 15 
TES C15  C15  C 0 1 N N N -20.622 70.820 -17.564 -1.808 -0.268 2.876  C15  TES 16 
TES C16  C16  C 0 1 N N N -19.823 72.115 -17.786 -1.152 -0.693 4.218  C16  TES 17 
TES C17  C17  C 0 1 N N S -18.791 71.771 -18.890 0.388  -0.637 3.985  C17  TES 18 
TES O17  O17  O 0 1 N N N -18.437 72.878 -19.714 0.999  0.247  4.927  O17  TES 19 
TES C18  C18  C 0 1 N N N -20.586 70.955 -20.533 0.619  1.402  2.559  C18  TES 20 
TES C19  C19  C 0 1 N N N -21.233 66.424 -20.949 0.424  1.968  -1.274 C19  TES 21 
TES H11  1H1  H 0 1 N N N -17.965 65.642 -20.051 2.412  -0.111 -1.833 H11  TES 22 
TES H12  2H1  H 0 1 N N N -18.690 65.772 -21.585 1.884  1.101  -3.013 H12  TES 23 
TES H21  1H2  H 0 1 N N N -20.035 63.653 -21.260 1.152  -1.856 -3.002 H21  TES 24 
TES H22  2H2  H 0 1 N N N -18.386 63.342 -21.017 2.216  -1.017 -4.163 H22  TES 25 
TES H4   H4   H 0 1 N N N -20.913 63.875 -17.497 -2.050 -0.263 -4.020 H4   TES 26 
TES H61  1H6  H 0 1 N N N -22.560 66.472 -18.234 -3.077 0.292  -2.085 H61  TES 27 
TES H62  2H6  H 0 1 N N N -21.822 65.757 -16.879 -2.238 1.671  -1.324 H62  TES 28 
TES H71  1H7  H 0 1 N N N -21.642 68.300 -16.767 -2.148 -1.244 -0.414 H71  TES 29 
TES H72  2H7  H 0 1 N N N -20.115 67.595 -16.666 -2.959 0.097  0.423  H72  TES 30 
TES H8   H8   H 0 1 N N N -21.476 68.598 -19.230 -0.752 1.235  0.688  H8   TES 31 
TES H9   H9   H 0 1 N N N -18.680 67.516 -18.813 0.300  -1.359 -0.539 H9   TES 32 
TES H111 1H11 H 0 0 N N N -18.237 67.706 -21.324 1.854  1.041  0.494  H111 TES 33 
TES H112 2H11 H 0 0 N N N -19.740 68.427 -21.585 2.527  -0.441 -0.210 H112 TES 34 
TES H121 1H12 H 0 0 N N N -17.438 69.597 -19.817 2.672  -0.435 2.288  H121 TES 35 
TES H122 2H12 H 0 0 N N N -17.985 70.248 -21.282 1.644  -1.765 1.687  H122 TES 36 
TES H14  H14  H 0 1 N N N -19.009 69.402 -17.791 -0.700 -1.680 1.659  H14  TES 37 
TES H151 1H15 H 0 0 N N N -21.708 70.898 -17.803 -2.024 0.799  2.874  H151 TES 38 
TES H152 2H15 H 0 0 N N N -20.760 70.538 -16.494 -2.714 -0.846 2.689  H152 TES 39 
TES H161 1H16 H 0 0 N N N -20.457 73.000 -18.022 -1.431 0.003  5.008  H161 TES 40 
TES H162 2H16 H 0 0 N N N -19.367 72.527 -16.856 -1.464 -1.703 4.483  H162 TES 41 
TES H17  H17  H 0 1 N N N -17.795 71.506 -18.462 0.819  -1.634 4.070  H17  TES 42 
TES HO7  HO7  H 0 1 N N N -18.064 73.622 -19.256 0.823  -0.115 5.806  HO7  TES 43 
TES H181 1H18 H 0 0 N N N -21.331 71.573 -19.980 0.660  1.764  1.531  H181 TES 44 
TES H182 2H18 H 0 0 N N N -20.238 71.470 -21.458 -0.269 1.798  3.049  H182 TES 45 
TES H183 3H18 H 0 0 N N N -21.065 70.063 -20.999 1.508  1.733  3.096  H183 TES 46 
TES H191 1H19 H 0 0 N N N -22.058 67.029 -20.507 0.425  2.569  -2.184 H191 TES 47 
TES H192 2H19 H 0 0 N N N -20.880 66.850 -21.917 -0.441 2.229  -0.667 H192 TES 48 
TES H193 3H19 H 0 0 N N N -21.598 65.439 -21.322 1.336  2.163  -0.710 H193 TES 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 
TES C1  C2   SING N N 1  
TES C1  C10  SING N N 2  
TES C1  H11  SING N N 3  
TES C1  H12  SING N N 4  
TES C2  C3   SING N N 5  
TES C2  H21  SING N N 6  
TES C2  H22  SING N N 7  
TES C3  O3   DOUB N N 8  
TES C3  C4   SING N N 9  
TES C4  C5   DOUB N N 10 
TES C4  H4   SING N N 11 
TES C5  C6   SING N N 12 
TES C5  C10  SING N N 13 
TES C6  C7   SING N N 14 
TES C6  H61  SING N N 15 
TES C6  H62  SING N N 16 
TES C7  C8   SING N N 17 
TES C7  H71  SING N N 18 
TES C7  H72  SING N N 19 
TES C8  C9   SING N N 20 
TES C8  C14  SING N N 21 
TES C8  H8   SING N N 22 
TES C9  C10  SING N N 23 
TES C9  C11  SING N N 24 
TES C9  H9   SING N N 25 
TES C10 C19  SING N N 26 
TES C11 C12  SING N N 27 
TES C11 H111 SING N N 28 
TES C11 H112 SING N N 29 
TES C12 C13  SING N N 30 
TES C12 H121 SING N N 31 
TES C12 H122 SING N N 32 
TES C13 C14  SING N N 33 
TES C13 C17  SING N N 34 
TES C13 C18  SING N N 35 
TES C14 C15  SING N N 36 
TES C14 H14  SING N N 37 
TES C15 C16  SING N N 38 
TES C15 H151 SING N N 39 
TES C15 H152 SING N N 40 
TES C16 C17  SING N N 41 
TES C16 H161 SING N N 42 
TES C16 H162 SING N N 43 
TES C17 O17  SING N N 44 
TES C17 H17  SING N N 45 
TES O17 HO7  SING N N 46 
TES C18 H181 SING N N 47 
TES C18 H182 SING N N 48 
TES C18 H183 SING N N 49 
TES C19 H191 SING N N 50 
TES C19 H192 SING N N 51 
TES C19 H193 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 
TES SMILES           ACDLabs              10.04 O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4                                                                                                       
TES 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 
TES InChIKey         InChI                1.02b MUMGGOZAMZWBJJ-DYKIIFRCBC                                                                                                                     
TES 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                                                                                  
TES SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O                                                                                           
TES 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                                                                                   
TES 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 
TES "SYSTEMATIC NAME" ACDLabs              10.04 (8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one                                                      
TES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 
# 
