data_E7F # _chem_comp.id E7F _chem_comp.name "1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-10 _chem_comp.pdbx_modified_date 2020-02-14 _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 436.409 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7F _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6L7H _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 E7F C01 C1 C 0 1 Y N N 46.038 42.443 32.024 -1.503 -0.935 -1.336 C01 E7F 1 E7F C02 C2 C 0 1 Y N N 45.357 43.639 32.178 -1.658 -0.160 -0.194 C02 E7F 2 E7F C03 C3 C 0 1 Y N N 44.429 43.770 33.208 -0.548 0.300 0.490 C03 E7F 3 E7F C04 C4 C 0 1 Y N N 44.143 42.682 34.044 0.742 -0.020 0.025 C04 E7F 4 E7F C05 C5 C 0 1 Y N N 44.829 41.481 33.859 0.887 -0.807 -1.133 C05 E7F 5 E7F C06 C6 C 0 1 Y N N 45.770 41.362 32.852 -0.235 -1.257 -1.803 C06 E7F 6 E7F C07 C7 C 0 1 N N N 43.148 42.742 35.215 1.922 0.461 0.740 C07 E7F 7 E7F C08 C8 C 0 1 N N N 42.736 44.073 35.844 3.300 0.116 0.238 C08 E7F 8 E7F C09 C9 C 0 1 N N N 42.502 43.947 37.354 4.350 0.739 1.161 C09 E7F 9 E7F C10 C10 C 0 1 Y N N 43.788 43.987 38.187 5.728 0.393 0.659 C10 E7F 10 E7F C11 C11 C 0 1 Y N N 43.679 43.956 39.570 6.363 1.226 -0.244 C11 E7F 11 E7F C12 C12 C 0 1 Y N N 44.815 43.993 40.368 7.626 0.911 -0.705 C12 E7F 12 E7F C13 C13 C 0 1 Y N N 46.067 44.055 39.789 8.258 -0.242 -0.262 C13 E7F 13 E7F C14 C14 C 0 1 Y N N 46.186 44.090 38.407 7.619 -1.075 0.644 C14 E7F 14 E7F C15 C15 C 0 1 Y N N 45.048 44.057 37.607 6.358 -0.753 1.107 C15 E7F 15 E7F C16 C16 C 0 1 N N N 48.111 47.444 32.223 -5.964 -2.100 0.689 C16 E7F 16 E7F C17 C17 C 0 1 N N S 46.238 47.548 30.527 -5.890 0.258 -0.137 C17 E7F 17 E7F C18 C18 C 0 1 N N R 45.350 46.658 29.646 -5.078 1.557 -0.124 C18 E7F 18 E7F C19 C19 C 0 1 N N R 44.656 45.594 30.507 -3.652 1.259 -0.597 C19 E7F 19 E7F C20 C20 C 0 1 N N S 45.746 44.810 31.246 -3.039 0.181 0.301 C20 E7F 20 E7F C21 C21 C 0 1 N N R 47.217 46.639 31.278 -5.191 -0.780 0.744 C21 E7F 21 E7F O01 O1 O 0 1 N N N 44.568 40.379 34.689 2.125 -1.122 -1.591 O01 E7F 22 E7F O02 O2 O 0 1 N N N 46.992 42.318 31.008 -2.599 -1.387 -1.997 O02 E7F 23 E7F O03 O3 O 0 1 N N N 43.776 45.005 33.339 -0.701 1.058 1.604 O03 E7F 24 E7F O04 O4 O 0 1 N N N 42.752 41.735 35.706 1.791 1.140 1.738 O04 E7F 25 E7F O05 O5 O 0 1 N N N 47.207 44.086 40.610 9.501 -0.553 -0.715 O05 E7F 26 E7F O06 O6 O 0 1 N N N 46.472 45.721 32.038 -3.860 -0.988 0.268 O06 E7F 27 E7F O07 O7 O 0 1 N N N 44.391 47.417 28.945 -5.684 2.508 -1.002 O07 E7F 28 E7F O08 O8 O 0 1 N N N 43.903 44.747 29.686 -2.865 2.449 -0.521 O08 E7F 29 E7F O09 O9 O 0 1 N N N 46.951 48.487 29.758 -7.202 0.509 0.370 O09 E7F 30 E7F O10 O10 O 0 1 N N N 49.235 47.929 31.539 -5.380 -3.033 1.599 O10 E7F 31 E7F H1 H1 H 0 1 N N N 46.295 40.429 32.710 -0.125 -1.860 -2.692 H1 E7F 32 E7F H2 H2 H 0 1 N N N 43.533 44.810 35.669 3.422 -0.967 0.229 H2 E7F 33 E7F H3 H3 H 0 1 N N N 41.806 44.418 35.368 3.427 0.505 -0.772 H3 E7F 34 E7F H4 H4 H 0 1 N N N 41.856 44.777 37.675 4.228 1.822 1.171 H4 E7F 35 E7F H5 H5 H 0 1 N N N 41.994 42.991 37.547 4.222 0.350 2.171 H5 E7F 36 E7F H6 H6 H 0 1 N N N 42.703 43.903 40.029 5.870 2.123 -0.589 H6 E7F 37 E7F H7 H7 H 0 1 N N N 44.719 43.973 41.444 8.121 1.562 -1.411 H7 E7F 38 E7F H8 H8 H 0 1 N N N 47.164 44.143 37.951 8.109 -1.973 0.991 H8 E7F 39 E7F H9 H9 H 0 1 N N N 45.145 44.086 36.532 5.862 -1.400 1.816 H9 E7F 40 E7F H10 H10 H 0 1 N N N 47.539 48.292 32.628 -7.004 -1.923 0.966 H10 E7F 41 E7F H11 H11 H 0 1 N N N 48.441 46.797 33.049 -5.922 -2.504 -0.323 H11 E7F 42 E7F H12 H12 H 0 1 N N N 45.601 48.061 31.262 -5.960 -0.117 -1.158 H12 E7F 43 E7F H13 H13 H 0 1 N N N 46.002 46.138 28.928 -5.050 1.959 0.888 H13 E7F 44 E7F H14 H14 H 0 1 N N N 44.014 46.096 31.246 -3.677 0.903 -1.627 H14 E7F 45 E7F H15 H15 H 0 1 N N N 46.420 44.398 30.481 -2.978 0.553 1.324 H15 E7F 46 E7F H16 H16 H 0 1 N N N 47.850 46.115 30.547 -5.158 -0.421 1.772 H16 E7F 47 E7F H17 H17 H 0 1 N N N 43.845 40.584 35.270 2.481 -1.944 -1.227 H17 E7F 48 E7F H18 H18 H 0 1 N N N 47.368 41.446 31.032 -2.918 -0.786 -2.685 H18 E7F 49 E7F H19 H19 H 0 1 N N N 43.173 44.969 34.072 -0.748 0.547 2.424 H19 E7F 50 E7F H20 H20 H 0 1 N N N 46.942 44.055 41.522 10.218 -0.191 -0.177 H20 E7F 51 E7F H21 H21 H 0 1 N N N 44.830 48.072 28.416 -6.590 2.744 -0.761 H21 E7F 52 E7F H22 H22 H 0 1 N N N 43.473 44.088 30.219 -3.199 3.177 -1.063 H22 E7F 53 E7F H23 H23 H 0 1 N N N 47.490 49.021 30.330 -7.704 1.159 -0.140 H23 E7F 54 E7F H24 H24 H 0 1 N N N 49.780 48.426 32.137 -5.820 -3.894 1.617 H24 E7F 55 # # 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 E7F O07 C18 SING N N 1 E7F C18 C19 SING N N 2 E7F C18 C17 SING N N 3 E7F O08 C19 SING N N 4 E7F O09 C17 SING N N 5 E7F C19 C20 SING N N 6 E7F C17 C21 SING N N 7 E7F O02 C01 SING N N 8 E7F C20 O06 SING N N 9 E7F C20 C02 SING N N 10 E7F C21 O06 SING N N 11 E7F C21 C16 SING N N 12 E7F O10 C16 SING N N 13 E7F C01 C02 DOUB Y N 14 E7F C01 C06 SING Y N 15 E7F C02 C03 SING Y N 16 E7F C06 C05 DOUB Y N 17 E7F C03 O03 SING N N 18 E7F C03 C04 DOUB Y N 19 E7F C05 C04 SING Y N 20 E7F C05 O01 SING N N 21 E7F C04 C07 SING N N 22 E7F C07 O04 DOUB N N 23 E7F C07 C08 SING N N 24 E7F C08 C09 SING N N 25 E7F C09 C10 SING N N 26 E7F C15 C10 DOUB Y N 27 E7F C15 C14 SING Y N 28 E7F C10 C11 SING Y N 29 E7F C14 C13 DOUB Y N 30 E7F C11 C12 DOUB Y N 31 E7F C13 C12 SING Y N 32 E7F C13 O05 SING N N 33 E7F C06 H1 SING N N 34 E7F C08 H2 SING N N 35 E7F C08 H3 SING N N 36 E7F C09 H4 SING N N 37 E7F C09 H5 SING N N 38 E7F C11 H6 SING N N 39 E7F C12 H7 SING N N 40 E7F C14 H8 SING N N 41 E7F C15 H9 SING N N 42 E7F C16 H10 SING N N 43 E7F C16 H11 SING N N 44 E7F C17 H12 SING N N 45 E7F C18 H13 SING N N 46 E7F C19 H14 SING N N 47 E7F C20 H15 SING N N 48 E7F C21 H16 SING N N 49 E7F O01 H17 SING N N 50 E7F O02 H18 SING N N 51 E7F O03 H19 SING N N 52 E7F O05 H20 SING N N 53 E7F O07 H21 SING N N 54 E7F O08 H22 SING N N 55 E7F O09 H23 SING N N 56 E7F O10 H24 SING N N 57 # # 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 E7F InChI InChI 1.03 "InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1" E7F InChIKey InChI 1.03 VZBPTZZTCBNBOZ-VJXVFPJBSA-N E7F SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O" E7F SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O" E7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCC(=O)c2c(cc(c(c2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O" E7F SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCC(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O" # _pdbx_chem_comp_identifier.comp_id E7F _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E7F "Create component" 2019-11-10 PDBJ E7F "Initial release" 2020-02-19 RCSB ##