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 2011-06-04 _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 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" ECS InChI InChI 1.03 "InChI=1S/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 1.03 DILDHNKDVHLEQB-XSSYPUMDSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ECS "Create component" 2005-07-12 RCSB ECS "Modify descriptor" 2011-06-04 RCSB #