data_7F6 # _chem_comp.id 7F6 _chem_comp.name "(1R,2R)-1,2-diphenylethane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "cis-stilbene epoxide, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-17 _chem_comp.pdbx_modified_date 2021-03-13 _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 214.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7F6 _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 5TNE _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 7F6 C1 C1 C 0 1 N N R 23.463 20.607 -26.375 0.399 -0.265 0.650 C1 7F6 1 7F6 C2 C2 C 0 1 N N R 22.426 19.838 -25.603 -0.400 -0.267 -0.654 C2 7F6 2 7F6 C3 C3 C 0 1 Y N N 21.461 20.735 -24.844 -1.873 -0.205 -0.341 C3 7F6 3 7F6 C4 C4 C 0 1 Y N N 21.744 21.107 -23.530 -2.615 -1.369 -0.270 C4 7F6 4 7F6 C5 C5 C 0 1 Y N N 20.879 21.936 -22.813 -3.966 -1.312 0.018 C5 7F6 5 7F6 C6 C6 C 0 1 Y N N 19.705 22.407 -23.395 -4.575 -0.090 0.234 C6 7F6 6 7F6 C8 C7 C 0 1 Y N N 20.295 21.227 -25.416 -2.481 1.017 -0.119 C8 7F6 7 7F6 C7 C8 C 0 1 Y N N 19.420 22.056 -24.713 -3.833 1.074 0.163 C7 7F6 8 7F6 O1 O1 O 0 1 N N N 24.262 21.299 -25.485 0.031 0.872 1.433 O1 7F6 9 7F6 C9 C9 C 0 1 Y N N 22.827 21.532 -27.395 1.872 -0.204 0.337 C9 7F6 10 7F6 C14 C10 C 0 1 Y N N 22.507 21.058 -28.654 2.483 1.017 0.122 C14 7F6 11 7F6 C13 C11 C 0 1 Y N N 21.912 21.902 -29.589 3.835 1.074 -0.161 C13 7F6 12 7F6 C12 C12 C 0 1 Y N N 21.630 23.223 -29.266 4.576 -0.091 -0.228 C12 7F6 13 7F6 C11 C13 C 0 1 Y N N 21.939 23.703 -28.007 3.966 -1.312 -0.012 C11 7F6 14 7F6 C10 C14 C 0 1 Y N N 22.536 22.851 -27.081 2.613 -1.369 0.269 C10 7F6 15 7F6 H1 H1 H 0 1 N N N 24.077 19.879 -26.925 0.184 -1.176 1.209 H1 7F6 16 7F6 H2 H2 H 0 1 N N N 22.983 19.291 -24.829 -0.186 -1.180 -1.211 H2 7F6 17 7F6 H4 H4 H 0 1 N N N 22.647 20.748 -23.059 -2.139 -2.324 -0.440 H4 7F6 18 7F6 H5 H5 H 0 1 N N N 21.123 22.214 -21.798 -4.545 -2.221 0.073 H5 7F6 19 7F6 H6 H6 H 0 1 N N N 19.027 23.034 -22.835 -5.630 -0.045 0.458 H6 7F6 20 7F6 H7 H7 H 0 1 N N N 20.058 20.960 -26.435 -1.901 1.926 -0.169 H7 7F6 21 7F6 H8 H8 H 0 1 N N N 18.524 22.425 -25.189 -4.308 2.029 0.337 H8 7F6 22 7F6 H9 H9 H 0 1 N N N 24.643 20.691 -24.862 0.195 1.719 0.997 H9 7F6 23 7F6 H10 H10 H 0 1 N N N 22.719 20.031 -28.913 1.903 1.927 0.174 H10 7F6 24 7F6 H11 H11 H 0 1 N N N 21.668 21.526 -30.572 4.312 2.028 -0.330 H11 7F6 25 7F6 H12 H12 H 0 1 N N N 21.171 23.873 -29.996 5.632 -0.047 -0.450 H12 7F6 26 7F6 H13 H13 H 0 1 N N N 21.720 24.727 -27.744 4.545 -2.222 -0.065 H13 7F6 27 7F6 H14 H14 H 0 1 N N N 22.777 23.226 -26.097 2.137 -2.323 0.442 H14 7F6 28 7F6 O2 O2 O 0 1 N N N 21.815 18.881 -26.409 -0.032 0.868 -1.440 O2 7F6 29 7F6 H3 H3 H 0 1 N N N 21.165 18.408 -25.903 -0.196 1.716 -1.007 H3 7F6 30 # # 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 7F6 C13 C12 DOUB Y N 1 7F6 C13 C14 SING Y N 2 7F6 C12 C11 SING Y N 3 7F6 C14 C9 DOUB Y N 4 7F6 C11 C10 DOUB Y N 5 7F6 C9 C10 SING Y N 6 7F6 C9 C1 SING N N 7 7F6 C1 C2 SING N N 8 7F6 C1 O1 SING N N 9 7F6 C2 C3 SING N N 10 7F6 C8 C3 DOUB Y N 11 7F6 C8 C7 SING Y N 12 7F6 C3 C4 SING Y N 13 7F6 C7 C6 DOUB Y N 14 7F6 C4 C5 DOUB Y N 15 7F6 C6 C5 SING Y N 16 7F6 C1 H1 SING N N 17 7F6 C2 H2 SING N N 18 7F6 C4 H4 SING N N 19 7F6 C5 H5 SING N N 20 7F6 C6 H6 SING N N 21 7F6 C8 H7 SING N N 22 7F6 C7 H8 SING N N 23 7F6 O1 H9 SING N N 24 7F6 C14 H10 SING N N 25 7F6 C13 H11 SING N N 26 7F6 C12 H12 SING N N 27 7F6 C11 H13 SING N N 28 7F6 C10 H14 SING N N 29 7F6 C2 O2 SING N N 30 7F6 O2 H3 SING N N 31 # # 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 7F6 SMILES ACDLabs 12.01 "C(C(c1ccccc1)O)(O)c2ccccc2" 7F6 InChI InChI 1.03 "InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1" 7F6 InChIKey InChI 1.03 IHPDTPWNFBQHEB-ZIAGYGMSSA-N 7F6 SMILES_CANONICAL CACTVS 3.385 "O[C@@H]([C@H](O)c1ccccc1)c2ccccc2" 7F6 SMILES CACTVS 3.385 "O[CH]([CH](O)c1ccccc1)c2ccccc2" 7F6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@H]([C@@H](c2ccccc2)O)O" 7F6 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(C(c2ccccc2)O)O" # # 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 7F6 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R)-1,2-diphenylethane-1,2-diol" 7F6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{R})-1,2-diphenylethane-1,2-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 7F6 "Create component" 2016-10-17 RCSB 7F6 "Modify formula" 2017-02-16 RCSB 7F6 "Initial release" 2017-10-11 RCSB 7F6 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7F6 _pdbx_chem_comp_synonyms.name "cis-stilbene epoxide, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##