data_ESR
# 
_chem_comp.id                                    ESR 
_chem_comp.name                                  ESTRADIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H26 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-29 
_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                        274.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ESR 
_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        1OHP 
_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 
ESR C1   C1   C 0 1 N N N 8.830  -9.416  -2.691 0.240  0.046  -4.494 C1   ESR 1  
ESR C2   C2   C 0 1 N N N 7.616  -9.727  -1.806 -1.023 0.392  -3.740 C2   ESR 2  
ESR C3   C3   C 0 1 N N S 6.650  -10.788 -2.283 -0.952 -0.232 -2.340 C3   ESR 3  
ESR C4   C4   C 0 1 N N S 7.449  -12.125 -2.827 0.339  0.208  -1.650 C4   ESR 4  
ESR C5   C5   C 0 1 N N N 8.436  -11.721 -4.063 1.550  -0.306 -2.433 C5   ESR 5  
ESR C6   C6   C 0 1 N N N 9.462  -10.640 -3.550 1.568  0.328  -3.827 C6   ESR 6  
ESR C10  C10  C 0 1 N N N 5.713  -11.114 -1.098 -2.161 0.245  -1.532 C10  ESR 7  
ESR C11  C11  C 0 1 N N N 4.668  -12.224 -1.478 -2.102 -0.329 -0.117 C11  ESR 8  
ESR C12  C12  C 0 1 N N R 5.411  -13.567 -1.968 -0.818 0.164  0.556  C12  ESR 9  
ESR C13  C13  C 0 1 N N R 6.371  -13.230 -3.306 0.388  -0.365 -0.232 C13  ESR 10 
ESR C16  C16  C 0 1 N N S 4.354  -14.681 -2.342 -0.719 -0.434 1.963  C16  ESR 11 
ESR C17  C17  C 0 1 N N S 4.998  -16.020 -2.842 0.566  0.153  2.607  C17  ESR 12 
ESR C19  C19  C 0 1 N N N 7.135  -14.628 -3.845 1.706  0.013  0.433  C19  ESR 13 
ESR C24  C24  C 0 1 N N N 3.345  -15.186 -1.227 -1.812 0.000  2.948  C24  ESR 14 
ESR C25  C25  C 0 1 N N N 2.656  -16.309 -2.072 -1.127 -0.210 4.326  C25  ESR 15 
ESR C26  C26  C 0 1 N N N 3.784  -16.846 -3.094 0.400  -0.173 4.061  C26  ESR 16 
ESR C27  C27  C 0 1 N N N 5.981  -16.927 -1.853 0.585  1.671  2.421  C27  ESR 17 
ESR O1   O1   O 0 1 N N N 9.219  -8.356  -2.704 0.190  -0.440 -5.597 O1   ESR 18 
ESR C18  C18  C 0 1 N N N 5.872  -15.560 -4.249 1.753  -0.462 1.895  C18  ESR 19 
ESR O26  O26  O 0 1 N N N 3.634  -17.687 -3.869 1.282  -0.366 4.863  O26  ESR 20 
ESR H2C1 1H2C H 0 0 N N N 7.998  -10.048 -0.826 -1.112 1.475  -3.652 H2C1 ESR 21 
ESR H2C2 2H2C H 0 0 N N N 7.028  -8.797  -1.805 -1.887 -0.005 -4.273 H2C2 ESR 22 
ESR H3   H3   H 0 1 N N N 6.062  -10.425 -3.139 -0.975 -1.318 -2.423 H3   ESR 23 
ESR H4   H4   H 0 1 N N N 8.062  -12.545 -2.016 0.372  1.297  -1.603 H4   ESR 24 
ESR H5C1 1H5C H 0 0 N N N 7.843  -11.306 -4.891 2.464  -0.041 -1.902 H5C1 ESR 25 
ESR H5C2 2H5C H 0 0 N N N 8.974  -12.611 -4.423 1.487  -1.390 -2.528 H5C2 ESR 26 
ESR H6C1 1H6C H 0 0 N N N 9.967  -10.211 -4.428 1.714  1.404  -3.739 H6C1 ESR 27 
ESR H6C2 2H6C H 0 0 N N N 10.135 -11.171 -2.861 2.375  -0.105 -4.417 H6C2 ESR 28 
ESR H101 1H10 H 0 0 N N N 6.318  -11.468 -0.251 -2.155 1.334  -1.481 H101 ESR 29 
ESR H102 2H10 H 0 0 N N N 5.163  -10.199 -0.831 -3.077 -0.087 -2.020 H102 ESR 30 
ESR H111 1H11 H 0 0 N N N 4.051  -12.455 -0.597 -2.966 0.011  0.451  H111 ESR 31 
ESR H112 2H11 H 0 0 N N N 4.040  -11.849 -2.299 -2.104 -1.418 -0.166 H112 ESR 32 
ESR H12  H12  H 0 1 N N N 6.041  -13.938 -1.146 -0.811 1.253  0.590  H12  ESR 33 
ESR H13  H13  H 0 1 N N N 5.772  -12.851 -4.147 0.322  -1.451 -0.290 H13  ESR 34 
ESR H16  H16  H 0 1 N N N 3.809  -14.106 -3.105 -0.659 -1.521 1.913  H16  ESR 35 
ESR H191 1H19 H 0 0 N N N 7.777  -14.424 -4.715 1.820  1.097  0.407  H191 ESR 36 
ESR H192 2H19 H 0 0 N N N 7.806  -15.084 -3.102 2.529  -0.443 -0.117 H192 ESR 37 
ESR H241 1H24 H 0 0 N N N 3.863  -15.585 -0.343 -2.069 1.049  2.801  H241 ESR 38 
ESR H242 2H24 H 0 0 N N N 2.680  -14.427 -0.790 -2.693 -0.632 2.852  H242 ESR 39 
ESR H251 1H25 H 0 0 N N N 2.313  -17.124 -1.418 -1.422 0.580  5.015  H251 ESR 40 
ESR H252 2H25 H 0 0 N N N 1.773  -15.929 -2.607 -1.403 -1.183 4.734  H252 ESR 41 
ESR H271 1H27 H 0 0 N N N 5.799  -17.996 -2.036 0.614  1.907  1.357  H271 ESR 42 
ESR H272 2H27 H 0 0 N N N 7.034  -16.692 -2.068 -0.311 2.103  2.864  H272 ESR 43 
ESR H273 3H27 H 0 0 N N N 5.760  -16.692 -0.801 1.467  2.086  2.909  H273 ESR 44 
ESR H181 1H18 H 0 0 N N N 5.207  -14.999 -4.922 2.680  -0.130 2.363  H181 ESR 45 
ESR H182 2H18 H 0 0 N N N 6.241  -16.465 -4.753 1.686  -1.549 1.933  H182 ESR 46 
# 
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 
ESR C1  C2   SING N N 1  
ESR C1  C6   SING N N 2  
ESR C1  O1   DOUB N N 3  
ESR C2  C3   SING N N 4  
ESR C2  H2C1 SING N N 5  
ESR C2  H2C2 SING N N 6  
ESR C3  C4   SING N N 7  
ESR C3  C10  SING N N 8  
ESR C3  H3   SING N N 9  
ESR C4  C5   SING N N 10 
ESR C4  C13  SING N N 11 
ESR C4  H4   SING N N 12 
ESR C5  C6   SING N N 13 
ESR C5  H5C1 SING N N 14 
ESR C5  H5C2 SING N N 15 
ESR C6  H6C1 SING N N 16 
ESR C6  H6C2 SING N N 17 
ESR C10 C11  SING N N 18 
ESR C10 H101 SING N N 19 
ESR C10 H102 SING N N 20 
ESR C11 C12  SING N N 21 
ESR C11 H111 SING N N 22 
ESR C11 H112 SING N N 23 
ESR C12 C13  SING N N 24 
ESR C12 C16  SING N N 25 
ESR C12 H12  SING N N 26 
ESR C13 C19  SING N N 27 
ESR C13 H13  SING N N 28 
ESR C16 C17  SING N N 29 
ESR C16 C24  SING N N 30 
ESR C16 H16  SING N N 31 
ESR C17 C26  SING N N 32 
ESR C17 C27  SING N N 33 
ESR C17 C18  SING N N 34 
ESR C19 C18  SING N N 35 
ESR C19 H191 SING N N 36 
ESR C19 H192 SING N N 37 
ESR C24 C25  SING N N 38 
ESR C24 H241 SING N N 39 
ESR C24 H242 SING N N 40 
ESR C25 C26  SING N N 41 
ESR C25 H251 SING N N 42 
ESR C25 H252 SING N N 43 
ESR C26 O26  DOUB N N 44 
ESR C27 H271 SING N N 45 
ESR C27 H272 SING N N 46 
ESR C27 H273 SING N N 47 
ESR C18 H181 SING N N 48 
ESR C18 H182 SING N N 49 
# 
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 
ESR SMILES           ACDLabs              10.04 O=C4CC3CCC2C1CCC(=O)C1(C)CCC2C3CC4                                                                                                    
ESR InChI            InChI                1.02b InChI=1/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1 
ESR InChIKey         InChI                1.02b CRDKSBHJIGNEOH-IMRIKWHGBV                                                                                                             
ESR SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O                                                                            
ESR SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CCC2=O                                                                                     
ESR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@H]3CCC(=O)C4                                                                          
ESR SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC3C(C1CCC2=O)CCC4C3CCC(=O)C4                                                                                                    
# 
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 
ESR "SYSTEMATIC NAME" ACDLabs              10.04 (5beta,9beta,10alpha,13alpha,14beta)-estrane-3,17-dione                                                               
ESR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5S,8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione 
# 
