data_EED
# 
_chem_comp.id                                    EED 
_chem_comp.name                                  (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-11 
_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                        316.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EED 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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 
EED C9   C9   C 0 1 N N R -7.684  -4.369 1.309  -0.311 0.326  0.767  C9   EED 1  
EED C10  C10  C 0 1 Y N N -8.559  -4.151 2.545  -1.786 0.310  0.504  C10  EED 2  
EED C1   C1   C 0 1 Y N N -9.919  -3.818 2.420  -2.566 -0.634 1.161  C1   EED 3  
EED C2   C2   C 0 1 Y N N -10.707 -3.601 3.555  -3.925 -0.707 0.939  C2   EED 4  
EED C3   C3   C 0 1 Y N N -10.116 -3.741 4.803  -4.526 0.178  0.057  C3   EED 5  
EED O3   O3   O 0 1 N N N -10.762 -3.556 5.994  -5.861 0.102  -0.184 O3   EED 6  
EED C4   C4   C 0 1 Y N N -8.777  -4.070 4.878  -3.757 1.138  -0.577 C4   EED 7  
EED C5   C5   C 0 1 Y N N -7.976  -4.290 3.796  -2.392 1.218  -0.342 C5   EED 8  
EED C6   C6   C 0 1 N N N -6.504  -4.647 4.082  -1.632 2.333  -1.014 C6   EED 9  
EED C7   C7   C 0 1 N N N -5.809  -5.190 2.815  -0.283 2.553  -0.326 C7   EED 10 
EED C8   C8   C 0 1 N N R -6.179  -4.334 1.604  0.428  1.200  -0.257 C8   EED 11 
EED C14  C14  C 0 1 N N S -5.512  -4.840 0.339  1.830  1.324  0.274  C14  EED 12 
EED C15  C15  C 0 1 N N N -4.002  -4.993 0.348  2.825  2.218  -0.469 C15  EED 13 
EED C16  C16  C 0 1 N N N -3.709  -5.074 -1.178 4.171  1.773  0.174  C16  EED 14 
EED C17  C17  C 0 1 N N S -4.999  -4.660 -1.897 3.951  0.322  0.673  C17  EED 15 
EED O17  O17  O 0 1 N N N -4.689  -3.855 -3.056 4.904  -0.561 0.083  O17  EED 16 
EED C13  C13  C 0 1 N N S -5.718  -3.887 -0.811 2.533  -0.052 0.200  C13  EED 17 
EED C18  C18  C 0 1 N N N -5.029  -2.530 -0.545 2.658  -0.544 -1.243 C18  EED 18 
EED C12  C12  C 0 1 N N N -7.234  -3.756 -1.094 1.812  -1.062 1.051  C12  EED 19 
EED C11  C11  C 0 1 N N S -8.001  -3.365 0.183  0.296  -1.060 0.856  C11  EED 20 
EED C19  C19  C 0 1 N N N -7.789  -1.883 0.564  -0.106 -1.905 -0.352 C19  EED 21 
EED O20  O20  O 0 1 N N N -8.278  -1.081 -0.535 0.411  -3.229 -0.201 O20  EED 22 
EED C21  C21  C 0 1 N N N -8.085  0.311  -0.261 0.090  -4.105 -1.284 C21  EED 23 
EED H9   H9   H 0 1 N N N -7.937  -5.385 0.973  -0.169 0.803  1.747  H9   EED 24 
EED H1   H1   H 0 1 N N N -10.360 -3.729 1.438  -2.106 -1.314 1.862  H1   EED 25 
EED H2   H2   H 0 1 N N N -11.749 -3.331 3.463  -4.519 -1.449 1.453  H2   EED 26 
EED HO3  HO3  H 0 1 N N N -10.125 -3.513 6.697  -6.400 0.641  0.412  HO3  EED 27 
EED H4   H4   H 0 1 N N N -8.334  -4.159 5.859  -4.224 1.830  -1.263 H4   EED 28 
EED H61  1H6  H 0 1 N N N -5.976  -3.743 4.419  -1.465 2.076  -2.058 H61  EED 29 
EED H62  2H6  H 0 1 N N N -6.476  -5.426 4.858  -2.217 3.250  -0.954 H62  EED 30 
EED H71  1H7  H 0 1 N N N -4.719  -5.162 2.959  0.314  3.254  -0.907 H71  EED 31 
EED H72  2H7  H 0 1 N N N -6.139  -6.224 2.639  -0.440 2.939  0.679  H72  EED 32 
EED H8   H8   H 0 1 N N N -5.847  -3.318 1.863  0.403  0.737  -1.238 H8   EED 33 
EED H14  H14  H 0 1 N N N -5.990  -5.827 0.251  1.785  1.652  1.329  H14  EED 34 
EED H151 1H15 H 0 0 N N N -3.496  -4.143 0.829  2.818  2.051  -1.538 H151 EED 35 
EED H152 2H15 H 0 0 N N N -3.638  -5.856 0.925  2.633  3.271  -0.246 H152 EED 36 
EED H161 1H16 H 0 0 N N N -2.886  -4.396 -1.447 4.966  1.798  -0.569 H161 EED 37 
EED H162 2H16 H 0 0 N N N -3.405  -6.091 -1.468 4.415  2.424  1.013  H162 EED 38 
EED H17  H17  H 0 1 N N N -5.603  -5.489 -2.296 3.998  0.278  1.758  H17  EED 39 
EED HO17 HO17 H 0 0 N N N -4.621  -2.943 -2.800 5.822  -0.351 0.300  HO17 EED 40 
EED H181 1H18 H 0 0 N N N -4.865  -2.407 0.536  3.344  0.104  -1.789 H181 EED 41 
EED H182 2H18 H 0 0 N N N -4.062  -2.501 -1.068 3.041  -1.564 -1.247 H182 EED 42 
EED H183 3H18 H 0 0 N N N -5.670  -1.715 -0.914 1.679  -0.521 -1.721 H183 EED 43 
EED H121 1H12 H 0 0 N N N -7.390  -2.979 -1.857 2.203  -2.066 0.820  H121 EED 44 
EED H122 2H12 H 0 0 N N N -7.611  -4.727 -1.447 2.041  -0.869 2.110  H122 EED 45 
EED H11  H11  H 0 1 N N N -9.082  -3.435 -0.007 -0.148 -1.550 1.747  H11  EED 46 
EED H191 1H19 H 0 0 N N N -8.343  -1.645 1.484  -1.193 -1.945 -0.422 H191 EED 47 
EED H192 2H19 H 0 0 N N N -6.724  -1.679 0.750  0.300  -1.458 -1.260 H192 EED 48 
EED H211 1H21 H 0 0 N N N -8.036  0.468  0.827  -0.993 -4.191 -1.373 H211 EED 49 
EED H212 2H21 H 0 0 N N N -7.146  0.649  -0.723 0.500  -3.703 -2.210 H212 EED 50 
EED H213 3H21 H 0 0 N N N -8.926  0.886  -0.676 0.518  -5.089 -1.093 H213 EED 51 
# 
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 
EED C9  C11  SING N N 1  
EED C9  C8   SING N N 2  
EED C9  C10  SING N N 3  
EED C9  H9   SING N N 4  
EED C10 C1   DOUB Y N 5  
EED C10 C5   SING Y N 6  
EED C1  C2   SING Y N 7  
EED C1  H1   SING N N 8  
EED C2  C3   DOUB Y N 9  
EED C2  H2   SING N N 10 
EED C3  C4   SING Y N 11 
EED C3  O3   SING N N 12 
EED O3  HO3  SING N N 13 
EED C4  C5   DOUB Y N 14 
EED C4  H4   SING N N 15 
EED C5  C6   SING N N 16 
EED C6  C7   SING N N 17 
EED C6  H61  SING N N 18 
EED C6  H62  SING N N 19 
EED C7  C8   SING N N 20 
EED C7  H71  SING N N 21 
EED C7  H72  SING N N 22 
EED C8  C14  SING N N 23 
EED C8  H8   SING N N 24 
EED C14 C13  SING N N 25 
EED C14 C15  SING N N 26 
EED C14 H14  SING N N 27 
EED C15 C16  SING N N 28 
EED C15 H151 SING N N 29 
EED C15 H152 SING N N 30 
EED C16 C17  SING N N 31 
EED C16 H161 SING N N 32 
EED C16 H162 SING N N 33 
EED C17 O17  SING N N 34 
EED C17 C13  SING N N 35 
EED C17 H17  SING N N 36 
EED O17 HO17 SING N N 37 
EED C13 C12  SING N N 38 
EED C13 C18  SING N N 39 
EED C18 H181 SING N N 40 
EED C18 H182 SING N N 41 
EED C18 H183 SING N N 42 
EED C12 C11  SING N N 43 
EED C12 H121 SING N N 44 
EED C12 H122 SING N N 45 
EED C11 C19  SING N N 46 
EED C11 H11  SING N N 47 
EED C19 O20  SING N N 48 
EED C19 H191 SING N N 49 
EED C19 H192 SING N N 50 
EED O20 C21  SING N N 51 
EED C21 H211 SING N N 52 
EED C21 H212 SING N N 53 
EED C21 H213 SING N N 54 
# 
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 
EED SMILES           ACDLabs              10.04 Oc1cc4c(cc1)C3C(CC2(C(CCC2O)C3CC4)C)COC                                                                                                                               
EED InChI            InChI                1.02b InChI=1/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1 
EED InChIKey         InChI                1.02b LEOPSILMAOYZBO-IUTAEKPZBO                                                                                                                                             
EED SMILES_CANONICAL CACTVS               3.341 COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]13                                                                                                       
EED SMILES           CACTVS               3.341 COC[CH]1C[C]2(C)[CH](O)CC[CH]2[CH]3CCc4cc(O)ccc4[CH]13                                                                                                                
EED SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)COC                                                                                                        
EED SMILES           "OpenEye OEToolkits" 1.5.0 CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)COC                                                                                                                                   
# 
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 
EED "SYSTEMATIC NAME" ACDLabs              10.04 (9beta,11alpha,13alpha,14beta,17alpha)-11-(methoxymethyl)estra-1(10),2,4-triene-3,17-diol                                   
EED "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8S,9R,11S,13S,14S,17S)-11-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol 
# 
