data_ECS
# 
_chem_comp.id                                    ECS 
_chem_comp.name                                  2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H24 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-12 
_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                        288.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ECS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BW7 
_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 
ECS C1   C1   C 0 1 Y N N 2.570  -4.365 5.953 2.153  0.012  -0.080 C1   ECS 1  
ECS C10  C10  C 0 1 Y N N 2.162  -3.084 6.538 3.340  -0.741 -0.080 C10  ECS 2  
ECS C11  C11  C 0 1 N N N 0.266  -2.763 4.760 4.805  1.340  0.440  C11  ECS 3  
ECS C12  C12  C 0 1 N N N -0.656 -1.786 3.971 6.209  1.968  0.335  C12  ECS 4  
ECS C13  C13  C 0 1 N N S -1.510 -0.916 4.934 7.298  1.017  0.845  C13  ECS 5  
ECS C14  C14  C 0 1 N N S -0.511 -0.155 5.937 7.186  -0.306 0.061  C14  ECS 6  
ECS C15  C15  C 0 1 N N N -1.477 0.821  6.611 8.479  -1.037 0.411  C15  ECS 7  
ECS C16  C16  C 0 1 N N N -2.224 1.436  5.371 9.521  0.089  0.538  C16  ECS 8  
ECS C17  C17  C 0 1 N N S -2.224 0.308  4.283 8.736  1.413  0.461  C17  ECS 9  
ECS C18  C18  C 0 1 N N N -2.617 -1.827 5.641 7.165  0.870  2.383  C18  ECS 10 
ECS C2   C2   C 0 1 Y N N 3.394  -5.288 6.678 0.902  -0.605 -0.005 C2   ECS 11 
ECS C3   C3   C 0 1 Y N N 3.846  -4.959 8.004 0.811  -1.989 0.057  C3   ECS 12 
ECS C4   C4   C 0 1 Y N N 3.473  -3.712 8.622 1.972  -2.757 0.035  C4   ECS 13 
ECS C5   C5   C 0 1 Y N N 2.638  -2.756 7.916 3.237  -2.149 -0.049 C5   ECS 14 
ECS C6   C6   C 0 1 N N N 2.249  -1.420 8.607 4.449  -3.048 -0.049 C6   ECS 15 
ECS C7   C7   C 0 1 N N N 1.341  -0.447 7.766 5.746  -2.343 -0.437 C7   ECS 16 
ECS C8   C8   C 0 1 N N S 0.386  -1.173 6.782 5.846  -1.003 0.293  C8   ECS 17 
ECS C9   C9   C 0 1 N N S 1.257  -2.057 5.762 4.704  -0.067 -0.208 C9   ECS 18 
ECS O17  O17  O 0 1 N N N -3.588 0.082  3.829 9.299  2.421  1.277  O17  ECS 19 
ECS O3   O3   O 0 1 N N N 4.634  -5.849 8.682 -0.401 -2.604 0.134  O3   ECS 20 
ECS O2   O2   O 0 1 N N N 3.747  -6.478 6.094 -0.223 0.164  0.001  O2   ECS 21 
ECS H1   H1   H 0 1 N N N 2.236  -4.624 4.934 2.182  1.096  -0.145 H1   ECS 22 
ECS H9   H9   H 0 1 N N N 1.919  -1.374 5.180 4.846  0.081  -1.290 H9   ECS 23 
ECS H111 1H11 H 0 0 N N N -0.345 -3.529 5.292 4.496  1.288  1.491  H111 ECS 24 
ECS H112 2H11 H 0 0 N N N 0.828  -3.421 4.057 4.109  2.033  -0.048 H112 ECS 25 
ECS H121 1H12 H 0 0 N N N -1.294 -2.329 3.235 6.396  2.220  -0.717 H121 ECS 26 
ECS H122 2H12 H 0 0 N N N -0.072 -1.157 3.260 6.231  2.915  0.887  H122 ECS 27 
ECS H14  H14  H 0 1 N N N 0.184  0.451  5.310 7.247  -0.081 -1.017 H14  ECS 28 
ECS H17  H17  H 0 1 N N N -1.615 0.653  3.415 8.764  1.782  -0.572 H17  ECS 29 
ECS H181 1H18 H 0 0 N N N -3.230 -1.203 6.332 7.992  1.375  2.890  H181 ECS 30 
ECS H182 2H18 H 0 0 N N N -2.170 -2.709 6.156 6.226  1.311  2.731  H182 ECS 31 
ECS H183 3H18 H 0 0 N N N -3.245 -2.376 4.901 7.178  -0.186 2.671  H183 ECS 32 
ECS H151 1H15 H 0 0 N N N -1.002 1.563  7.295 8.766  -1.757 -0.363 H151 ECS 33 
ECS H152 2H15 H 0 0 N N N -2.138 0.373  7.389 8.389  -1.584 1.356  H152 ECS 34 
ECS H8   H8   H 0 1 N N N -0.285 -1.848 7.363 5.716  -1.202 1.365  H8   ECS 35 
ECS H161 1H16 H 0 0 N N N -3.240 1.830  5.609 10.085 -0.008 1.473  H161 ECS 36 
ECS H162 2H16 H 0 0 N N N -1.789 2.400  5.018 10.251 0.038  -0.277 H162 ECS 37 
ECS HA   HA   H 0 1 N N N -4.023 0.828  3.432 9.861  2.973  0.706  HA   ECS 38 
ECS H2   H2   H 0 1 N N N 4.293  -7.089 6.574 -0.042 1.026  -0.406 H2   ECS 39 
ECS H4   H4   H 0 1 N N N 3.825  -3.481 9.642 1.895  -3.842 0.081  H4   ECS 40 
ECS H3   H3   H 0 1 N N N 4.932  -5.632 9.557 -0.870 -2.323 0.936  H3   ECS 41 
ECS H6C1 1H6C H 0 0 N N N 3.168  -0.885 8.941 4.558  -3.465 0.961  H6C1 ECS 42 
ECS H6C2 2H6C H 0 0 N N N 1.769  -1.629 9.592 4.289  -3.888 -0.735 H6C2 ECS 43 
ECS H7C1 1H7C H 0 0 N N N 0.768  0.234  8.438 6.590  -2.995 -0.188 H7C1 ECS 44 
ECS H7C2 2H7C H 0 0 N N N 1.965  0.303  7.226 5.774  -2.184 -1.522 H7C2 ECS 45 
# 
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 
ECS C1  C10  SING Y N 1  
ECS C1  C2   DOUB Y N 2  
ECS C1  H1   SING N N 3  
ECS C10 C5   DOUB Y N 4  
ECS C10 C9   SING N N 5  
ECS C11 C12  SING N N 6  
ECS C11 C9   SING N N 7  
ECS C11 H111 SING N N 8  
ECS C11 H112 SING N N 9  
ECS C12 C13  SING N N 10 
ECS C12 H121 SING N N 11 
ECS C12 H122 SING N N 12 
ECS C13 C14  SING N N 13 
ECS C13 C17  SING N N 14 
ECS C13 C18  SING N N 15 
ECS C14 C15  SING N N 16 
ECS C14 C8   SING N N 17 
ECS C14 H14  SING N N 18 
ECS C15 C16  SING N N 19 
ECS C15 H151 SING N N 20 
ECS C15 H152 SING N N 21 
ECS C16 C17  SING N N 22 
ECS C16 H161 SING N N 23 
ECS C16 H162 SING N N 24 
ECS C17 O17  SING N N 25 
ECS C17 H17  SING N N 26 
ECS C18 H181 SING N N 27 
ECS C18 H182 SING N N 28 
ECS C18 H183 SING N N 29 
ECS C2  C3   SING Y N 30 
ECS C2  O2   SING N N 31 
ECS C3  C4   DOUB Y N 32 
ECS C3  O3   SING N N 33 
ECS C4  C5   SING Y N 34 
ECS C4  H4   SING N N 35 
ECS C5  C6   SING N N 36 
ECS C6  C7   SING N N 37 
ECS C6  H6C1 SING N N 38 
ECS C6  H6C2 SING N N 39 
ECS C7  H7C2 SING N N 40 
ECS C7  C8   SING N N 41 
ECS C7  H7C1 SING N N 42 
ECS C8  C9   SING N N 43 
ECS C8  H8   SING N N 44 
ECS C9  H9   SING N N 45 
ECS O17 HA   SING N N 46 
ECS O3  H3   SING N N 47 
ECS O2  H2   SING N N 48 
# 
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 
ECS SMILES           ACDLabs              10.04 Oc1cc4c(cc1O)C3CCC2(C(CCC2O)C3CC4)C                                                                                                              
ECS InChI            InChI                1.02b InChI=1/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 
ECS InChIKey         InChI                1.02b DILDHNKDVHLEQB-XSSYPUMDBX                                                                                                                        
ECS SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O                                                                                        
ECS SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CCc4cc(O)c(O)cc34)[CH]1CC[CH]2O                                                                                                
ECS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)O                                                                                          
ECS SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)O                                                                                                                
# 
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 
ECS "SYSTEMATIC NAME" ACDLabs              10.04 (9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-2,3,17-triol                                      
ECS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol 
# 
