data_7ES # _chem_comp.id 7ES _chem_comp.name "4,4'-(thiene-2,3-diyl)bis(3-fluorophenol)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H10 F2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-15 _chem_comp.pdbx_modified_date 2017-01-13 _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 304.311 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ES _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 5TLV _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 7ES O01 O1 O 0 1 N N N 12.898 0.641 35.483 2.468 -4.125 -0.467 O01 7ES 1 7ES C02 C1 C 0 1 Y N N 12.738 1.772 34.785 2.091 -2.820 -0.425 C02 7ES 2 7ES C03 C2 C 0 1 Y N N 13.665 2.858 34.976 2.749 -1.936 0.419 C03 7ES 3 7ES C04 C3 C 0 1 Y N N 13.495 4.030 34.249 2.369 -0.609 0.464 C04 7ES 4 7ES F05 F1 F 0 1 N N N 14.320 5.004 34.413 3.010 0.251 1.285 F05 7ES 5 7ES C06 C4 C 0 1 Y N N 11.677 1.900 33.875 1.051 -2.374 -1.231 C06 7ES 6 7ES C07 C5 C 0 1 Y N N 11.503 3.104 33.131 0.668 -1.050 -1.197 C07 7ES 7 7ES C08 C6 C 0 1 Y N N 12.404 4.162 33.324 1.319 -0.158 -0.343 C08 7ES 8 7ES C09 C7 C 0 1 Y N N 12.255 5.496 32.511 0.913 1.261 -0.304 C09 7ES 9 7ES C10 C8 C 0 1 Y N N 11.113 6.373 32.424 -0.376 1.713 -0.199 C10 7ES 10 7ES C11 C9 C 0 1 Y N N 9.747 6.230 33.130 -1.545 0.807 -0.110 C11 7ES 11 7ES C12 C10 C 0 1 Y N N 8.595 6.511 32.435 -1.714 -0.011 1.011 C12 7ES 12 7ES F13 F2 F 0 1 N N N 8.639 6.875 31.171 -0.812 0.023 2.016 F13 7ES 13 7ES C14 C11 C 0 1 Y N N 7.371 6.407 33.066 -2.806 -0.853 1.089 C14 7ES 14 7ES C15 C12 C 0 1 Y N N 7.318 6.035 34.371 -3.733 -0.888 0.056 C15 7ES 15 7ES O16 O2 O 0 1 N N N 6.042 5.932 35.001 -4.805 -1.719 0.137 O16 7ES 16 7ES C17 C13 C 0 1 Y N N 8.491 5.750 35.091 -3.567 -0.077 -1.058 C17 7ES 17 7ES C18 C14 C 0 1 Y N N 9.690 5.854 34.472 -2.483 0.771 -1.141 C18 7ES 18 7ES C19 C15 C 0 1 Y N N 11.447 7.577 31.494 -0.489 3.099 -0.182 C19 7ES 19 7ES C20 C16 C 0 1 Y N N 12.775 7.458 30.998 0.662 3.761 -0.271 C20 7ES 20 7ES S21 S1 S 0 1 Y N N 13.455 6.098 31.603 2.007 2.635 -0.377 S21 7ES 21 7ES H1 H1 H 0 1 N N N 13.658 0.722 36.048 2.002 -4.689 0.166 H1 7ES 22 7ES H2 H2 H 0 1 N N N 14.482 2.762 35.676 3.560 -2.286 1.041 H2 7ES 23 7ES H3 H3 H 0 1 N N N 10.987 1.080 33.737 0.542 -3.066 -1.885 H3 7ES 24 7ES H4 H4 H 0 1 N N N 10.689 3.200 32.428 -0.143 -0.706 -1.822 H4 7ES 25 7ES H5 H5 H 0 1 N N N 6.461 6.620 32.525 -2.938 -1.486 1.954 H5 7ES 26 7ES H6 H6 H 0 1 N N N 6.156 5.665 35.906 -5.581 -1.321 0.555 H6 7ES 27 7ES H7 H7 H 0 1 N N N 8.436 5.451 36.127 -4.291 -0.107 -1.859 H7 7ES 28 7ES H8 H8 H 0 1 N N N 10.600 5.646 35.015 -2.358 1.405 -2.007 H8 7ES 29 7ES H9 H9 H 0 1 N N N 10.769 8.385 31.260 -1.442 3.602 -0.104 H9 7ES 30 7ES H10 H10 H 0 1 N N N 13.258 8.155 30.329 0.757 4.837 -0.272 H10 7ES 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 7ES C20 C19 DOUB Y N 1 7ES C20 S21 SING Y N 2 7ES F13 C12 SING N N 3 7ES C19 C10 SING Y N 4 7ES S21 C09 SING Y N 5 7ES C10 C09 DOUB Y N 6 7ES C10 C11 SING N N 7 7ES C12 C14 DOUB Y N 8 7ES C12 C11 SING Y N 9 7ES C09 C08 SING N N 10 7ES C14 C15 SING Y N 11 7ES C11 C18 DOUB Y N 12 7ES C07 C08 DOUB Y N 13 7ES C07 C06 SING Y N 14 7ES C08 C04 SING Y N 15 7ES C06 C02 DOUB Y N 16 7ES C04 F05 SING N N 17 7ES C04 C03 DOUB Y N 18 7ES C15 O16 SING N N 19 7ES C15 C17 DOUB Y N 20 7ES C18 C17 SING Y N 21 7ES C02 C03 SING Y N 22 7ES C02 O01 SING N N 23 7ES O01 H1 SING N N 24 7ES C03 H2 SING N N 25 7ES C06 H3 SING N N 26 7ES C07 H4 SING N N 27 7ES C14 H5 SING N N 28 7ES O16 H6 SING N N 29 7ES C17 H7 SING N N 30 7ES C18 H8 SING N N 31 7ES C19 H9 SING N N 32 7ES C20 H10 SING N N 33 # 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 7ES SMILES ACDLabs 12.01 "Oc1cc(F)c(cc1)c3c(c2ccc(cc2F)O)ccs3" 7ES InChI InChI 1.03 "InChI=1S/C16H10F2O2S/c17-14-7-9(19)1-3-11(14)12-5-6-21-16(12)13-4-2-10(20)8-15(13)18/h1-8,19-20H" 7ES InChIKey InChI 1.03 KKTKAMKVBQSPOV-UHFFFAOYSA-N 7ES SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(F)c1)c2sccc2c3ccc(O)cc3F" 7ES SMILES CACTVS 3.385 "Oc1ccc(c(F)c1)c2sccc2c3ccc(O)cc3F" 7ES SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)F)c2ccsc2c3ccc(cc3F)O" 7ES SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1O)F)c2ccsc2c3ccc(cc3F)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 7ES "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(thiene-2,3-diyl)bis(3-fluorophenol)" 7ES "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-fluoranyl-4-[2-(2-fluoranyl-4-oxidanyl-phenyl)thiophen-3-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7ES "Create component" 2016-10-15 RCSB 7ES "Initial release" 2017-01-18 RCSB #