data_RE2 # _chem_comp.id RE2 _chem_comp.name "5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Dihydroresveratrol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-19 _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 230.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RE2 _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 3FTU _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 RE2 C2 C2 C 0 1 Y N N 22.451 -2.854 -4.456 3.684 -1.200 0.029 C2 RE2 1 RE2 C3 C3 C 0 1 Y N N 22.197 -1.795 -5.316 4.367 -0.000 -0.096 C3 RE2 2 RE2 C4 C4 C 0 1 Y N N 22.708 -0.538 -5.030 3.684 1.200 0.026 C4 RE2 3 RE2 C8 C8 C 0 1 N N N 25.274 0.188 -1.633 -0.602 -0.001 -0.663 C8 RE2 4 RE2 C7 C7 C 0 1 N N N 24.563 -1.184 -1.744 0.157 0.001 0.666 C7 RE2 5 RE2 C5 C5 C 0 1 Y N N 23.466 -0.349 -3.885 2.318 1.197 0.273 C5 RE2 6 RE2 C6 C6 C 0 1 Y N N 23.711 -1.394 -3.003 1.640 0.000 0.398 C6 RE2 7 RE2 C1 C1 C 0 1 Y N N 23.192 -2.648 -3.297 2.318 -1.197 0.276 C1 RE2 8 RE2 O17 O17 O 0 1 N N N 22.469 0.521 -5.880 4.351 2.377 -0.095 O17 RE2 9 RE2 O16 O16 O 0 1 N N N 21.924 -4.080 -4.730 4.350 -2.378 -0.096 O16 RE2 10 RE2 C9 C9 C 0 1 Y N N 26.343 0.011 -0.570 -2.085 -0.000 -0.394 C9 RE2 11 RE2 C14 C14 C 0 1 Y N N 26.010 -0.287 0.748 -2.764 1.198 -0.273 C14 RE2 12 RE2 C13 C13 C 0 1 Y N N 27.020 -0.469 1.706 -4.123 1.201 -0.026 C13 RE2 13 RE2 C12 C12 C 0 1 Y N N 28.374 -0.347 1.362 -4.807 0.000 0.099 C12 RE2 14 RE2 O15 O15 O 0 1 N N N 29.384 -0.523 2.302 -6.144 0.001 0.342 O15 RE2 15 RE2 C11 C11 C 0 1 Y N N 28.692 -0.035 0.049 -4.124 -1.201 -0.023 C11 RE2 16 RE2 C10 C10 C 0 1 Y N N 27.679 0.152 -0.914 -2.765 -1.198 -0.275 C10 RE2 17 RE2 H3 H3 H 0 1 N N N 21.603 -1.949 -6.205 5.430 -0.001 -0.288 H3 RE2 18 RE2 H8 H8 H 0 1 N N N 25.724 0.473 -2.595 -0.336 0.888 -1.234 H8 RE2 19 RE2 H8A H8A H 0 1 N N N 24.568 0.989 -1.368 -0.336 -0.891 -1.232 H8A RE2 20 RE2 H7 H7 H 0 1 N N N 25.342 -1.960 -1.741 -0.109 0.891 1.235 H7 RE2 21 RE2 H7A H7A H 0 1 N N N 23.866 -1.233 -0.895 -0.109 -0.888 1.237 H7A RE2 22 RE2 H5 H5 H 0 1 N N N 23.874 0.629 -3.675 1.786 2.132 0.368 H5 RE2 23 RE2 H1 H1 H 0 1 N N N 23.365 -3.471 -2.619 1.785 -2.132 0.373 H1 RE2 24 RE2 HO17 HO17 H 0 0 N N N 22.414 1.325 -5.377 4.387 2.717 -0.999 HO17 RE2 25 RE2 HO16 HO16 H 0 0 N N N 21.801 -4.170 -5.668 4.385 -2.716 -1.002 HO16 RE2 26 RE2 H14 H14 H 0 1 N N N 24.973 -0.378 1.034 -2.231 2.132 -0.370 H14 RE2 27 RE2 H13 H13 H 0 1 N N N 26.750 -0.707 2.724 -4.653 2.137 0.070 H13 RE2 28 RE2 HO15 HO15 H 0 0 N N N 30.224 -0.563 1.861 -6.689 -0.000 -0.458 HO15 RE2 29 RE2 H11 H11 H 0 1 N N N 29.728 0.066 -0.240 -4.654 -2.136 0.074 H11 RE2 30 RE2 H10 H10 H 0 1 N N N 27.946 0.407 -1.929 -2.234 -2.133 -0.375 H10 RE2 31 # # 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 RE2 C3 C2 DOUB Y N 1 RE2 O16 C2 SING N N 2 RE2 C2 C1 SING Y N 3 RE2 C3 C4 SING Y N 4 RE2 C3 H3 SING N N 5 RE2 O17 C4 SING N N 6 RE2 C4 C5 DOUB Y N 7 RE2 C7 C8 SING N N 8 RE2 C8 C9 SING N N 9 RE2 C8 H8 SING N N 10 RE2 C8 H8A SING N N 11 RE2 C6 C7 SING N N 12 RE2 C7 H7 SING N N 13 RE2 C7 H7A SING N N 14 RE2 C5 C6 SING Y N 15 RE2 C5 H5 SING N N 16 RE2 C1 C6 DOUB Y N 17 RE2 C1 H1 SING N N 18 RE2 O17 HO17 SING N N 19 RE2 O16 HO16 SING N N 20 RE2 C10 C9 DOUB Y N 21 RE2 C9 C14 SING Y N 22 RE2 C14 C13 DOUB Y N 23 RE2 C14 H14 SING N N 24 RE2 C12 C13 SING Y N 25 RE2 C13 H13 SING N N 26 RE2 C11 C12 DOUB Y N 27 RE2 C12 O15 SING N N 28 RE2 O15 HO15 SING N N 29 RE2 C10 C11 SING Y N 30 RE2 C11 H11 SING N N 31 RE2 C10 H10 SING N N 32 # # 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 RE2 SMILES ACDLabs 10.04 "Oc1cc(cc(O)c1)CCc2ccc(O)cc2" RE2 SMILES_CANONICAL CACTVS 3.341 "Oc1ccc(CCc2cc(O)cc(O)c2)cc1" RE2 SMILES CACTVS 3.341 "Oc1ccc(CCc2cc(O)cc(O)c2)cc1" RE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCc2cc(cc(c2)O)O)O" RE2 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CCc2cc(cc(c2)O)O)O" RE2 InChI InChI 1.03 "InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2" RE2 InChIKey InChI 1.03 HITJFUSPLYBJPE-UHFFFAOYSA-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 RE2 "SYSTEMATIC NAME" ACDLabs 10.04 "5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol" RE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-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 RE2 "Create component" 2009-01-19 RCSB RE2 "Modify aromatic_flag" 2011-06-04 RCSB RE2 "Modify descriptor" 2011-06-04 RCSB RE2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RE2 _pdbx_chem_comp_synonyms.name Dihydroresveratrol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##