data_ESO # _chem_comp.id ESO _chem_comp.name O3-PHOSPHONOESTRONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 350.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ESO _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 1ESS _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 ESO C1 C1 C 0 1 Y N N -5.045 -4.241 2.281 1.201 -1.266 -0.928 C1 ESO 1 ESO C2 C2 C 0 1 Y N N -6.430 -4.085 2.098 1.124 -1.254 -2.305 C2 ESO 2 ESO C3 C3 C 0 1 Y N N -6.936 -2.844 1.639 -0.072 -0.919 -2.922 C3 ESO 3 ESO O3 O3 O 0 1 N N N -8.274 -2.553 1.680 -0.159 -0.906 -4.278 O3 ESO 4 ESO P P P 0 1 N N N -9.175 -2.656 3.041 0.232 0.579 -4.756 P ESO 5 ESO O1P O1P O 0 1 N N N -10.421 -1.903 2.772 1.611 0.891 -4.316 O1P ESO 6 ESO O2P O2P O 0 1 N N N -9.286 -4.087 3.405 0.149 0.666 -6.362 O2P ESO 7 ESO O3P O3P O 0 1 N Y N -8.409 -1.859 4.255 -0.790 1.640 -4.108 O3P ESO 8 ESO C4 C4 C 0 1 Y N N -6.035 -1.871 1.141 -1.175 -0.597 -2.151 C4 ESO 9 ESO C5 C5 C 0 1 Y N N -4.643 -2.036 1.314 -1.096 -0.607 -0.765 C5 ESO 10 ESO C6 C6 C 0 1 N N N -3.700 -0.929 0.850 -2.334 -0.236 0.006 C6 ESO 11 ESO C7 C7 C 0 1 N N N -2.297 -0.972 1.465 -2.212 -0.633 1.477 C7 ESO 12 ESO C8 C8 C 0 1 N N S -1.754 -2.409 1.412 -0.861 -0.137 1.993 C8 ESO 13 ESO C9 C9 C 0 1 N N S -2.651 -3.306 2.308 0.234 -0.988 1.339 C9 ESO 14 ESO C10 C10 C 0 1 Y N N -4.144 -3.198 1.959 0.073 -0.946 -0.153 C10 ESO 15 ESO C11 C11 C 0 1 N N N -2.084 -4.744 2.432 1.622 -0.538 1.770 C11 ESO 16 ESO C12 C12 C 0 1 N N N -0.580 -4.803 2.785 1.748 -0.559 3.306 C12 ESO 17 ESO C13 C13 C 0 1 N N S 0.260 -3.928 1.841 0.656 0.326 3.868 C13 ESO 18 ESO C14 C14 C 0 1 N N S -0.297 -2.493 1.909 -0.715 -0.299 3.493 C14 ESO 19 ESO C15 C15 C 0 1 N N N 0.819 -1.636 1.272 -1.677 0.531 4.351 C15 ESO 20 ESO C16 C16 C 0 1 N N N 2.114 -2.271 1.827 -0.903 0.669 5.690 C16 ESO 21 ESO C17 C17 C 0 1 N N N 1.692 -3.664 2.249 0.577 0.456 5.359 C17 ESO 22 ESO O17 O17 O 0 1 N N N 2.423 -4.472 2.823 1.498 0.417 6.139 O17 ESO 23 ESO C18 C18 C 0 1 N N N 0.303 -4.568 0.436 0.763 1.719 3.244 C18 ESO 24 ESO H1 H1 H 0 1 N N N -4.707 -5.168 2.715 2.131 -1.529 -0.447 H1 ESO 25 ESO H2 H2 H 0 1 N N N -7.100 -4.903 2.343 1.990 -1.503 -2.899 H2 ESO 26 ESO HOP2 2HOP H 0 0 N N N -9.809 -4.146 4.195 0.391 1.570 -6.606 HOP2 ESO 27 ESO HOP3 3HOP H 0 0 N N N -8.932 -1.918 5.045 -1.674 1.401 -4.419 HOP3 ESO 28 ESO H4 H4 H 0 1 N N N -6.430 -0.988 0.647 -2.106 -0.336 -2.632 H4 ESO 29 ESO H61 1H6 H 0 1 N N N -4.136 0.052 1.048 -3.193 -0.745 -0.430 H61 ESO 30 ESO H62 2H6 H 0 1 N N N -3.593 -1.012 -0.231 -2.487 0.841 -0.060 H62 ESO 31 ESO H71 1H7 H 0 1 N N N -2.343 -0.633 2.501 -2.266 -1.717 1.571 H71 ESO 32 ESO H72 2H7 H 0 1 N N N -1.647 -0.300 0.904 -3.016 -0.173 2.051 H72 ESO 33 ESO H8 H8 H 0 1 N N N -1.805 -2.755 0.379 -0.725 0.909 1.722 H8 ESO 34 ESO H9 H9 H 0 1 N N N -2.579 -2.893 3.316 0.097 -2.020 1.664 H9 ESO 35 ESO H111 1H11 H 0 0 N N N -2.611 -5.268 3.229 1.800 0.474 1.409 H111 ESO 36 ESO H112 2H11 H 0 0 N N N -2.269 -5.283 1.503 2.367 -1.207 1.340 H112 ESO 37 ESO H121 1H12 H 0 0 N N N -0.439 -4.445 3.803 2.724 -0.176 3.602 H121 ESO 38 ESO H122 2H12 H 0 0 N N N -0.236 -5.837 2.742 1.623 -1.578 3.673 H122 ESO 39 ESO H14 H14 H 0 1 N N N -0.318 -2.197 2.962 -0.755 -1.352 3.774 H14 ESO 40 ESO H151 1H15 H 0 0 N N N 0.734 -0.589 1.558 -1.850 1.509 3.902 H151 ESO 41 ESO H152 2H15 H 0 0 N N N 0.790 -1.720 0.185 -2.618 0.002 4.501 H152 ESO 42 ESO H161 1H16 H 0 0 N N N 2.495 -1.722 2.684 -1.066 1.659 6.116 H161 ESO 43 ESO H162 2H16 H 0 0 N N N 2.873 -2.337 1.053 -1.230 -0.097 6.392 H162 ESO 44 ESO H181 1H18 H 0 0 N N N 0.813 -5.529 0.499 0.756 1.631 2.157 H181 ESO 45 ESO H182 2H18 H 0 0 N N N -0.699 -4.732 0.061 -0.082 2.326 3.564 H182 ESO 46 ESO H183 3H18 H 0 0 N N N 0.846 -3.934 -0.266 1.692 2.191 3.565 H183 ESO 47 # 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 ESO C1 C2 DOUB Y N 1 ESO C1 C10 SING Y N 2 ESO C1 H1 SING N N 3 ESO C2 C3 SING Y N 4 ESO C2 H2 SING N N 5 ESO C3 O3 SING N N 6 ESO C3 C4 DOUB Y N 7 ESO O3 P SING N N 8 ESO P O1P DOUB N N 9 ESO P O2P SING N N 10 ESO P O3P SING N N 11 ESO O2P HOP2 SING N N 12 ESO O3P HOP3 SING N N 13 ESO C4 C5 SING Y N 14 ESO C4 H4 SING N N 15 ESO C5 C6 SING N N 16 ESO C5 C10 DOUB Y N 17 ESO C6 C7 SING N N 18 ESO C6 H61 SING N N 19 ESO C6 H62 SING N N 20 ESO C7 C8 SING N N 21 ESO C7 H71 SING N N 22 ESO C7 H72 SING N N 23 ESO C8 C9 SING N N 24 ESO C8 C14 SING N N 25 ESO C8 H8 SING N N 26 ESO C9 C10 SING N N 27 ESO C9 C11 SING N N 28 ESO C9 H9 SING N N 29 ESO C11 C12 SING N N 30 ESO C11 H111 SING N N 31 ESO C11 H112 SING N N 32 ESO C12 C13 SING N N 33 ESO C12 H121 SING N N 34 ESO C12 H122 SING N N 35 ESO C13 C14 SING N N 36 ESO C13 C17 SING N N 37 ESO C13 C18 SING N N 38 ESO C14 C15 SING N N 39 ESO C14 H14 SING N N 40 ESO C15 C16 SING N N 41 ESO C15 H151 SING N N 42 ESO C15 H152 SING N N 43 ESO C16 C17 SING N N 44 ESO C16 H161 SING N N 45 ESO C16 H162 SING N N 46 ESO C17 O17 DOUB N N 47 ESO C18 H181 SING N N 48 ESO C18 H182 SING N N 49 ESO C18 H183 SING N N 50 # 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 ESO SMILES ACDLabs 10.04 "O=P(O)(O)Oc1cc4c(cc1)C3CCC2(C(=O)CCC2C3CC4)C" ESO SMILES_CANONICAL CACTVS 3.341 "C[C@]12CC[C@H]3[C@@H](CCc4cc(O[P](O)(O)=O)ccc34)[C@@H]1CCC2=O" ESO SMILES CACTVS 3.341 "C[C]12CC[CH]3[CH](CCc4cc(O[P](O)(O)=O)ccc34)[CH]1CCC2=O" ESO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OP(=O)(O)O" ESO SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OP(=O)(O)O" ESO InChI InChI 1.03 "InChI=1S/C18H23O5P/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,20,21,22)/t14-,15-,16+,18+/m1/s1" ESO InChIKey InChI 1.03 XYNRXDLLYXFCRS-CBZIJGRNSA-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 ESO "SYSTEMATIC NAME" ACDLabs 10.04 "17-oxoestra-1,3,5(10)-trien-3-yl dihydrogen phosphate" ESO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ESO "Create component" 1999-07-08 RCSB ESO "Modify descriptor" 2011-06-04 RCSB #