data_FSV # _chem_comp.id FSV _chem_comp.name "5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms fluoro-resveratrol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-28 _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 246.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FSV _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 4PPP _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 FSV O01 O01 O 0 1 N N N 22.701 -4.014 8.067 -5.282 -2.016 0.017 O01 FSV 1 FSV C02 C02 C 0 1 Y N N 21.314 -4.242 8.046 -4.355 -1.022 0.016 C02 FSV 2 FSV C03 C03 C 0 1 Y N N 20.536 -3.712 7.031 -3.006 -1.334 0.017 C03 FSV 3 FSV C04 C04 C 0 1 Y N N 19.169 -3.937 7.010 -2.055 -0.312 0.015 C04 FSV 4 FSV C05 C05 C 0 1 N N N 18.332 -3.354 5.895 -0.618 -0.639 0.016 C05 FSV 5 FSV C06 C06 C 0 1 N N N 18.931 -3.085 4.720 0.295 0.346 0.014 C06 FSV 6 FSV C07 C07 C 0 1 Y N N 18.131 -2.514 3.573 1.732 0.019 0.015 C07 FSV 7 FSV C08 C08 C 0 1 Y N N 18.746 -2.309 2.350 2.147 -1.316 0.010 C08 FSV 8 FSV C09 C09 C 0 1 Y N N 18.024 -1.786 1.290 3.492 -1.618 0.005 C09 FSV 9 FSV C10 C10 C 0 1 Y N N 16.686 -1.473 1.455 4.435 -0.599 0.004 C10 FSV 10 FSV O11 O11 O 0 1 N N N 15.952 -0.943 0.379 5.760 -0.902 -0.001 O11 FSV 11 FSV C12 C12 C 0 1 Y N N 16.072 -1.681 2.680 4.028 0.731 0.008 C12 FSV 12 FSV F13 F13 F 0 1 N N N 14.778 -1.377 2.837 4.950 1.719 0.006 F13 FSV 13 FSV C14 C14 C 0 1 Y N N 16.792 -2.203 3.742 2.684 1.043 0.013 C14 FSV 14 FSV C15 C15 C 0 1 Y N N 18.573 -4.688 8.006 -2.470 1.022 0.013 C15 FSV 15 FSV C16 C16 C 0 1 Y N N 19.353 -5.213 9.023 -3.821 1.324 0.013 C16 FSV 16 FSV O17 O17 O 0 1 N N N 18.754 -5.979 10.035 -4.226 2.622 0.010 O17 FSV 17 FSV C18 C18 C 0 1 Y N N 20.720 -4.989 9.045 -4.762 0.305 0.009 C18 FSV 18 FSV H1 H1 H 0 1 N N N 23.082 -4.444 8.824 -5.547 -2.307 -0.866 H1 FSV 19 FSV H2 H2 H 0 1 N N N 20.996 -3.121 6.253 -2.690 -2.367 0.019 H2 FSV 20 FSV H3 H3 H 0 1 N N N 17.280 -3.158 6.037 -0.299 -1.671 0.017 H3 FSV 21 FSV H4 H4 H 0 1 N N N 19.986 -3.278 4.597 -0.024 1.378 0.013 H4 FSV 22 FSV H5 H5 H 0 1 N N N 19.789 -2.557 2.222 1.414 -2.109 0.012 H5 FSV 23 FSV H6 H6 H 0 1 N N N 18.504 -1.623 0.337 3.813 -2.649 0.002 H6 FSV 24 FSV H7 H7 H 0 1 N N N 15.057 -0.784 0.654 6.140 -0.988 -0.886 H7 FSV 25 FSV H8 H8 H 0 1 N N N 16.312 -2.366 4.696 2.368 2.076 0.012 H8 FSV 26 FSV H9 H9 H 0 1 N N N 17.508 -4.864 7.991 -1.738 1.816 0.013 H9 FSV 27 FSV H10 H10 H 0 1 N N N 19.418 -6.264 10.652 -4.343 2.995 -0.874 H10 FSV 28 FSV H11 H11 H 0 1 N N N 21.321 -5.398 9.843 -5.815 0.544 0.004 H11 FSV 29 # # 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 FSV O11 C10 SING N N 1 FSV C09 C10 DOUB Y N 2 FSV C09 C08 SING Y N 3 FSV C10 C12 SING Y N 4 FSV C08 C07 DOUB Y N 5 FSV C12 F13 SING N N 6 FSV C12 C14 DOUB Y N 7 FSV C07 C14 SING Y N 8 FSV C07 C06 SING N N 9 FSV C06 C05 DOUB N E 10 FSV C05 C04 SING N N 11 FSV C04 C03 DOUB Y N 12 FSV C04 C15 SING Y N 13 FSV C03 C02 SING Y N 14 FSV C15 C16 DOUB Y N 15 FSV C02 O01 SING N N 16 FSV C02 C18 DOUB Y N 17 FSV C16 C18 SING Y N 18 FSV C16 O17 SING N N 19 FSV O01 H1 SING N N 20 FSV C03 H2 SING N N 21 FSV C05 H3 SING N N 22 FSV C06 H4 SING N N 23 FSV C08 H5 SING N N 24 FSV C09 H6 SING N N 25 FSV O11 H7 SING N N 26 FSV C14 H8 SING N N 27 FSV C15 H9 SING N N 28 FSV O17 H10 SING N N 29 FSV C18 H11 SING N N 30 # # 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 FSV SMILES ACDLabs 12.01 "Fc2cc(\C=C\c1cc(O)cc(O)c1)ccc2O" FSV InChI InChI 1.03 "InChI=1S/C14H11FO3/c15-13-7-9(3-4-14(13)18)1-2-10-5-11(16)8-12(17)6-10/h1-8,16-18H/b2-1+" FSV InChIKey InChI 1.03 VDUXKKFOASWEKM-OWOJBTEDSA-N FSV SMILES_CANONICAL CACTVS 3.385 "Oc1cc(O)cc(/C=C/c2ccc(O)c(F)c2)c1" FSV SMILES CACTVS 3.385 "Oc1cc(O)cc(C=Cc2ccc(O)c(F)c2)c1" FSV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1/C=C/c2cc(cc(c2)O)O)F)O" FSV SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C=Cc2cc(cc(c2)O)O)F)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 FSV "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol" FSV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(E)-2-(3-fluoranyl-4-oxidanyl-phenyl)ethenyl]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 FSV "Create component" 2014-02-28 RCSB FSV "Initial release" 2014-05-07 RCSB FSV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FSV _pdbx_chem_comp_synonyms.name fluoro-resveratrol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##