data_ESL # _chem_comp.id ESL _chem_comp.name ESTRIOL _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 "1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-30 _chem_comp.pdbx_modified_date 2020-06-17 _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 288.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ESL _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 1X8V _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 ESL C2 C2 C 0 1 N N S -34.422 5.739 60.682 0.543 0.365 0.712 C2 ESL 1 ESL C3 C3 C 0 1 N N N -35.933 5.994 60.566 0.025 1.764 0.413 C3 ESL 2 ESL C4 C4 C 0 1 N N N -36.457 6.539 61.925 -1.482 1.863 0.717 C4 ESL 3 ESL C5 C5 C 0 1 N N S -36.211 5.504 63.007 -2.186 0.804 -0.105 C5 ESL 4 ESL C6 C6 C 0 1 N N N -37.107 4.262 62.667 -1.839 0.986 -1.584 C6 ESL 5 ESL C7 C7 C 0 1 N N R -36.590 5.901 64.464 -3.698 0.700 0.056 C7 ESL 6 ESL O1 O1 O 0 1 N N N -37.996 5.741 64.734 -4.337 1.489 -0.950 O1 ESL 7 ESL C8 C8 C 0 1 N N R -35.683 4.966 65.335 -4.038 -0.811 -0.146 C8 ESL 8 ESL O2 O2 O 0 1 N N N -34.956 5.720 66.302 -4.725 -1.296 1.009 O2 ESL 9 ESL C9 C9 C 0 1 N N N -34.722 4.213 64.342 -2.677 -1.543 -0.303 C9 ESL 10 ESL C10 C10 C 0 1 N N S -34.677 5.226 63.171 -1.692 -0.588 0.379 C10 ESL 11 ESL C12 C12 C 0 1 N N S -34.055 4.754 61.847 -0.246 -0.703 -0.058 C12 ESL 12 ESL C14 C14 C 0 1 N N N -32.497 4.655 61.955 0.362 -2.065 0.275 C14 ESL 13 ESL C15 C15 C 0 1 N N N -31.848 4.156 60.648 1.738 -2.147 -0.387 C15 ESL 14 ESL C16 C16 C 0 1 Y N N -32.588 4.492 59.374 2.554 -0.913 -0.106 C16 ESL 15 ESL C17 C17 C 0 1 Y N N -32.035 4.048 58.146 3.916 -0.969 -0.370 C17 ESL 16 ESL C18 C18 C 0 1 Y N N -32.681 4.332 56.922 4.724 0.131 -0.144 C18 ESL 17 ESL O3 O3 O 0 1 N N N -32.144 3.900 55.750 6.056 0.066 -0.406 O3 ESL 18 ESL C19 C19 C 0 1 Y N N -33.890 5.066 56.915 4.167 1.302 0.351 C19 ESL 19 ESL C20 C20 C 0 1 Y N N -34.445 5.512 58.129 2.816 1.356 0.617 C20 ESL 20 ESL C21 C21 C 0 1 Y N N -33.802 5.229 59.357 2.004 0.231 0.392 C21 ESL 21 ESL H2 H2 H 0 1 N N N -33.982 6.736 60.919 0.413 0.177 1.777 H2 ESL 22 ESL H31 1H3 H 0 1 N N N -36.492 5.091 60.226 0.195 1.993 -0.639 H31 ESL 23 ESL H32 2H3 H 0 1 N N N -36.187 6.665 59.712 0.564 2.485 1.028 H32 ESL 24 ESL H41 1H4 H 0 1 N N N -37.527 6.850 61.872 -1.850 2.851 0.440 H41 ESL 25 ESL H42 2H4 H 0 1 N N N -36.017 7.531 62.181 -1.658 1.686 1.778 H42 ESL 26 ESL H61 1H6 H 0 1 N N N -36.937 3.868 61.638 -0.755 0.990 -1.704 H61 ESL 27 ESL H62 2H6 H 0 1 N N N -36.926 3.502 63.462 -2.265 0.166 -2.161 H62 ESL 28 ESL H63 3H6 H 0 1 N N N -38.185 4.520 62.545 -2.248 1.932 -1.939 H63 ESL 29 ESL H7 H7 H 0 1 N N N -36.417 6.981 64.680 -4.010 1.028 1.047 H7 ESL 30 ESL HO1 HO1 H 0 1 N N N -38.227 5.983 65.623 -5.290 1.360 -0.843 HO1 ESL 31 ESL H8 H8 H 0 1 N N N -36.296 4.234 65.910 -4.649 -0.962 -1.035 H8 ESL 32 ESL HO2 HO2 H 0 1 N N N -34.406 5.153 66.830 -4.884 -2.239 0.864 HO2 ESL 33 ESL H91 1H9 H 0 1 N N N -35.025 3.175 64.071 -2.426 -1.668 -1.357 H91 ESL 34 ESL H92 2H9 H 0 1 N N N -33.733 3.915 64.761 -2.696 -2.506 0.207 H92 ESL 35 ESL H10 H10 H 0 1 N N N -34.012 6.090 63.403 -1.770 -0.668 1.463 H10 ESL 36 ESL H12 H12 H 0 1 N N N -34.469 3.742 61.629 -0.169 -0.517 -1.129 H12 ESL 37 ESL H141 1H14 H 0 0 N N N -32.193 4.022 62.822 0.467 -2.168 1.355 H141 ESL 38 ESL H142 2H14 H 0 0 N N N -32.054 5.626 62.279 -0.279 -2.858 -0.111 H142 ESL 39 ESL H151 1H15 H 0 0 N N N -31.674 3.056 60.707 2.266 -3.020 -0.004 H151 ESL 40 ESL H152 2H15 H 0 0 N N N -30.796 4.521 60.583 1.610 -2.253 -1.464 H152 ESL 41 ESL H17 H17 H 0 1 N N N -31.092 3.476 58.143 4.349 -1.881 -0.754 H17 ESL 42 ESL HO3 HO3 H 0 1 N N N -32.578 4.091 54.927 6.174 0.344 -1.324 HO3 ESL 43 ESL H19 H19 H 0 1 N N N -34.400 5.291 55.963 4.790 2.167 0.527 H19 ESL 44 ESL H20 H20 H 0 1 N N N -35.387 6.085 58.118 2.383 2.267 1.004 H20 ESL 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 ESL C2 C3 SING N N 1 ESL C2 C12 SING N N 2 ESL C2 C21 SING N N 3 ESL C2 H2 SING N N 4 ESL C3 C4 SING N N 5 ESL C3 H31 SING N N 6 ESL C3 H32 SING N N 7 ESL C4 C5 SING N N 8 ESL C4 H41 SING N N 9 ESL C4 H42 SING N N 10 ESL C5 C6 SING N N 11 ESL C5 C7 SING N N 12 ESL C5 C10 SING N N 13 ESL C6 H61 SING N N 14 ESL C6 H62 SING N N 15 ESL C6 H63 SING N N 16 ESL C7 O1 SING N N 17 ESL C7 C8 SING N N 18 ESL C7 H7 SING N N 19 ESL O1 HO1 SING N N 20 ESL C8 O2 SING N N 21 ESL C8 C9 SING N N 22 ESL C8 H8 SING N N 23 ESL O2 HO2 SING N N 24 ESL C9 C10 SING N N 25 ESL C9 H91 SING N N 26 ESL C9 H92 SING N N 27 ESL C10 C12 SING N N 28 ESL C10 H10 SING N N 29 ESL C12 C14 SING N N 30 ESL C12 H12 SING N N 31 ESL C14 C15 SING N N 32 ESL C14 H141 SING N N 33 ESL C14 H142 SING N N 34 ESL C15 C16 SING N N 35 ESL C15 H151 SING N N 36 ESL C15 H152 SING N N 37 ESL C16 C17 DOUB Y N 38 ESL C16 C21 SING Y N 39 ESL C17 C18 SING Y N 40 ESL C17 H17 SING N N 41 ESL C18 O3 SING N N 42 ESL C18 C19 DOUB Y N 43 ESL O3 HO3 SING N N 44 ESL C19 C20 SING Y N 45 ESL C19 H19 SING N N 46 ESL C20 C21 DOUB Y N 47 ESL C20 H20 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 ESL SMILES ACDLabs 10.04 "Oc1cc4c(cc1)C3CCC2(C(CC(O)C2O)C3CC4)C" ESL SMILES_CANONICAL CACTVS 3.341 "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O" ESL SMILES CACTVS 3.341 "C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)[CH]2O" ESL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O" ESL SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O" ESL InChI InChI 1.03 "InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1" ESL InChIKey InChI 1.03 PROQIPRRNZUXQM-ZXXIGWHRSA-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 ESL "SYSTEMATIC NAME" ACDLabs 10.04 "(9beta,13alpha,16beta,17beta)-estra-1(10),2,4-triene-3,16,17-triol" ESL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-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 ESL "Create component" 2004-08-30 RCSB ESL "Modify descriptor" 2011-06-04 RCSB ESL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ESL _pdbx_chem_comp_synonyms.name "1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##