data_ESM # _chem_comp.id ESM _chem_comp.name "1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-METHOXYESTRADIOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-04-25 _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 302.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ESM _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 1LHW _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 ESM C1 C1 C 0 1 Y N N 20.554 9.013 33.405 0.867 0.313 2.235 C1 ESM 1 ESM C10 C10 C 0 1 Y N N 20.921 10.367 33.441 -0.172 0.298 1.316 C10 ESM 2 ESM C11 C11 C 0 1 N N N 23.146 9.871 32.325 1.507 0.142 -0.535 C11 ESM 3 ESM C12 C12 C 0 1 N N N 24.587 10.325 32.146 1.793 0.517 -2.002 C12 ESM 4 ESM C13 C13 C 0 1 N N S 24.700 11.787 31.669 0.682 -0.063 -2.850 C13 ESM 5 ESM C14 C14 C 0 1 N N S 23.939 12.661 32.661 -0.650 0.617 -2.430 C14 ESM 6 ESM C15 C15 C 0 1 N N N 24.318 14.097 32.230 -1.600 0.144 -3.532 C15 ESM 7 ESM C16 C16 C 0 1 N N N 25.749 13.928 31.697 -0.731 0.290 -4.811 C16 ESM 8 ESM C17 C17 C 0 1 N N S 26.063 12.440 31.788 0.744 0.210 -4.348 C17 ESM 9 ESM C18 C18 C 0 1 N N N 24.142 11.894 30.219 0.586 -1.571 -2.607 C18 ESM 10 ESM C2 C2 C 0 1 Y N N 19.263 8.596 33.551 0.636 0.014 3.565 C2 ESM 11 ESM C3 C3 C 0 1 Y N N 18.256 9.521 33.739 -0.652 -0.306 3.982 C3 ESM 12 ESM C4 C4 C 0 1 Y N N 18.592 10.868 33.795 -1.677 -0.328 3.064 C4 ESM 13 ESM C5 C5 C 0 1 Y N N 19.894 11.304 33.654 -1.449 -0.022 1.728 C5 ESM 14 ESM C6 C6 C 0 1 N N N 20.163 12.810 33.727 -2.616 -0.102 0.789 C6 ESM 15 ESM C7 C7 C 0 1 N N N 21.649 13.186 33.701 -2.305 0.608 -0.527 C7 ESM 16 ESM C8 C8 C 0 1 N N S 22.446 12.286 32.754 -0.957 0.099 -1.038 C8 ESM 17 ESM C9 C9 C 0 1 N N S 22.365 10.799 33.261 0.135 0.646 -0.110 C9 ESM 18 ESM O17 O17 O 0 1 N N N 26.981 12.083 30.720 1.419 -0.855 -5.019 O17 ESM 19 ESM O3 O3 O 0 1 N N N 16.971 9.085 33.863 -0.895 -0.609 5.286 O3 ESM 20 ESM O2 O2 O 0 1 N N N 18.804 7.276 33.529 1.661 0.028 4.458 O2 ESM 21 ESM C19 C19 C 0 1 N N N 19.789 6.270 33.355 2.838 0.383 3.730 C19 ESM 22 ESM HC1 HC1 H 0 1 N N N 21.321 8.235 33.254 1.866 0.560 1.908 HC1 ESM 23 ESM H111 1H11 H 0 0 N N N 23.095 8.812 32.670 2.268 0.589 0.104 H111 ESM 24 ESM H112 2H11 H 0 0 N N N 22.631 9.761 31.342 1.541 -0.941 -0.428 H112 ESM 25 ESM H121 1H12 H 0 0 N N N 25.139 9.639 31.463 1.811 1.602 -2.109 H121 ESM 26 ESM H122 2H12 H 0 0 N N N 25.175 10.164 33.080 2.751 0.099 -2.310 H122 ESM 27 ESM H14C CH14 H 0 0 N N N 24.215 12.522 33.732 -0.560 1.703 -2.444 H14C ESM 28 ESM H151 1H15 H 0 0 N N N 24.206 14.868 33.028 -2.476 0.790 -3.585 H151 ESM 29 ESM H152 2H15 H 0 0 N N N 23.607 14.572 31.514 -1.894 -0.894 -3.382 H152 ESM 30 ESM H161 1H16 H 0 0 N N N 26.496 14.572 32.218 -0.923 1.252 -5.286 H161 ESM 31 ESM H162 2H16 H 0 0 N N N 25.895 14.350 30.675 -0.950 -0.520 -5.506 H162 ESM 32 ESM H17C CH17 H 0 0 N N N 26.572 12.117 32.726 1.251 1.156 -4.538 H17C ESM 33 ESM H181 1H18 H 0 0 N N N 23.103 11.500 30.135 0.480 -1.761 -1.539 H181 ESM 34 ESM H182 2H18 H 0 0 N N N 24.224 12.951 29.874 -0.280 -1.970 -3.135 H182 ESM 35 ESM H183 3H18 H 0 0 N N N 24.638 11.180 29.520 1.490 -2.056 -2.975 H183 ESM 36 ESM HC4 HC4 H 0 1 N N N 17.798 11.617 33.957 -2.670 -0.603 3.387 HC4 ESM 37 ESM HC61 1HC6 H 0 0 N N N 19.665 13.252 34.621 -3.470 0.380 1.262 HC61 ESM 38 ESM HC62 2HC6 H 0 0 N N N 19.612 13.344 32.919 -2.865 -1.143 0.582 HC62 ESM 39 ESM HC71 1HC7 H 0 0 N N N 22.086 13.184 34.727 -2.253 1.684 -0.361 HC71 ESM 40 ESM HC72 2HC7 H 0 0 N N N 21.791 14.264 33.453 -3.082 0.385 -1.258 HC72 ESM 41 ESM HC8 HC8 H 0 1 N N N 21.992 12.417 31.744 -0.947 -0.990 -1.036 HC8 ESM 42 ESM HC9 HC9 H 0 1 N N N 22.846 10.731 34.265 0.136 1.732 -0.197 HC9 ESM 43 ESM H17O OH17 H 0 0 N N N 27.835 12.492 30.795 1.430 -0.631 -5.959 H17O ESM 44 ESM HO3 HO3 H 0 1 N N N 16.278 9.722 33.992 -0.770 -1.564 5.379 HO3 ESM 45 ESM H191 1H19 H 0 0 N N N 20.581 6.380 34.132 3.691 0.407 4.408 H191 ESM 46 ESM H192 2H19 H 0 0 N N N 19.423 5.217 33.337 3.017 -0.353 2.947 H192 ESM 47 ESM H193 3H19 H 0 0 N N N 20.380 6.478 32.433 2.704 1.366 3.279 H193 ESM 48 # # 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 ESM C1 C10 DOUB Y N 1 ESM C1 C2 SING Y N 2 ESM C1 HC1 SING N N 3 ESM C10 C5 SING Y N 4 ESM C10 C9 SING N N 5 ESM C11 C12 SING N N 6 ESM C11 C9 SING N N 7 ESM C11 H111 SING N N 8 ESM C11 H112 SING N N 9 ESM C12 C13 SING N N 10 ESM C12 H121 SING N N 11 ESM C12 H122 SING N N 12 ESM C13 C14 SING N N 13 ESM C13 C17 SING N N 14 ESM C13 C18 SING N N 15 ESM C14 C15 SING N N 16 ESM C14 C8 SING N N 17 ESM C14 H14C SING N N 18 ESM C15 C16 SING N N 19 ESM C15 H151 SING N N 20 ESM C15 H152 SING N N 21 ESM C16 C17 SING N N 22 ESM C16 H161 SING N N 23 ESM C16 H162 SING N N 24 ESM C17 O17 SING N N 25 ESM C17 H17C SING N N 26 ESM C18 H181 SING N N 27 ESM C18 H182 SING N N 28 ESM C18 H183 SING N N 29 ESM C2 C3 DOUB Y N 30 ESM C2 O2 SING N N 31 ESM C3 C4 SING Y N 32 ESM C3 O3 SING N N 33 ESM C4 C5 DOUB Y N 34 ESM C4 HC4 SING N N 35 ESM C5 C6 SING N N 36 ESM C6 C7 SING N N 37 ESM C6 HC61 SING N N 38 ESM C6 HC62 SING N N 39 ESM C7 C8 SING N N 40 ESM C7 HC71 SING N N 41 ESM C7 HC72 SING N N 42 ESM C8 C9 SING N N 43 ESM C8 HC8 SING N N 44 ESM C9 HC9 SING N N 45 ESM O17 H17O SING N N 46 ESM O3 HO3 SING N N 47 ESM O2 C19 SING N N 48 ESM C19 H191 SING N N 49 ESM C19 H192 SING N N 50 ESM C19 H193 SING N N 51 # # 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 ESM SMILES ACDLabs 10.04 "Oc1cc4c(cc1OC)C3CCC2(C(CCC2O)C3CC4)C" ESM SMILES_CANONICAL CACTVS 3.341 "COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O" ESM SMILES CACTVS 3.341 "COc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O" ESM 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)OC" ESM SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)OC" ESM InChI InChI 1.03 "InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1" ESM InChIKey InChI 1.03 CQOQDQWUFQDJMK-SSTWWWIQSA-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 ESM "SYSTEMATIC NAME" ACDLabs 10.04 "(14beta,17beta)-2-methoxyestra-1(10),2,4-triene-3,17-diol" ESM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ESM "Create component" 2002-04-25 RCSB ESM "Modify descriptor" 2011-06-04 RCSB ESM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ESM _pdbx_chem_comp_synonyms.name 2-METHOXYESTRADIOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##