data_5ES # _chem_comp.id 5ES _chem_comp.name "4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H20 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-17 _chem_comp.pdbx_modified_date 2016-04-29 _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 397.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5ES _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 5DP0 _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 5ES O01 O1 O 0 1 N N N -1.094 13.396 -27.590 5.598 4.439 0.100 O01 5ES 1 5ES C02 C1 C 0 1 Y N N -0.439 12.984 -26.402 4.679 3.440 0.155 C02 5ES 2 5ES C03 C2 C 0 1 Y N N -1.165 12.687 -25.298 4.286 2.927 1.384 C03 5ES 3 5ES C04 C3 C 0 1 Y N N -0.511 12.275 -24.108 3.354 1.913 1.444 C04 5ES 4 5ES C05 C4 C 0 1 Y N N 0.881 12.895 -26.375 4.129 2.939 -1.018 C05 5ES 5 5ES C06 C5 C 0 1 Y N N 1.524 12.496 -25.222 3.196 1.926 -0.966 C06 5ES 6 5ES C07 C6 C 0 1 Y N N 0.774 12.191 -24.086 2.804 1.403 0.267 C07 5ES 7 5ES C08 C7 C 0 1 N N N 1.496 11.719 -22.777 1.804 0.315 0.327 C08 5ES 8 5ES C09 C8 C 0 1 Y N N 2.928 12.144 -22.553 2.121 -1.014 -0.241 C09 5ES 9 5ES C10 C9 C 0 1 Y N N 3.950 11.191 -22.529 1.392 -1.503 -1.326 C10 5ES 10 5ES C11 C10 C 0 1 Y N N 5.334 11.603 -22.326 1.691 -2.742 -1.853 C11 5ES 11 5ES C12 C11 C 0 1 Y N N 5.643 12.919 -22.168 2.716 -3.502 -1.304 C12 5ES 12 5ES O13 O2 O 0 1 N N N 6.924 13.292 -21.982 3.007 -4.722 -1.826 O13 5ES 13 5ES C14 C12 C 0 1 Y N N 4.568 13.927 -22.202 3.443 -3.019 -0.225 C14 5ES 14 5ES C15 C13 C 0 1 Y N N 3.260 13.538 -22.390 3.154 -1.779 0.304 C15 5ES 15 5ES C16 C14 C 0 1 N N N 0.789 10.922 -21.938 0.596 0.535 0.902 C16 5ES 16 5ES C17 C15 C 0 1 Y N N 1.322 10.337 -20.604 -0.338 -0.583 1.104 C17 5ES 17 5ES C18 C16 C 0 1 Y N N 2.045 11.121 -19.689 0.150 -1.867 1.368 C18 5ES 18 5ES C19 C17 C 0 1 Y N N 2.511 10.569 -18.495 -0.728 -2.913 1.557 C19 5ES 19 5ES C20 C18 C 0 1 Y N N 2.238 9.188 -18.188 -2.092 -2.699 1.486 C20 5ES 20 5ES C21 C19 C 0 1 Y N N 1.517 8.400 -19.077 -2.590 -1.427 1.223 C21 5ES 21 5ES N22 N1 N 0 1 N N N 1.263 7.072 -18.767 -3.969 -1.217 1.153 N22 5ES 22 5ES C23 C20 C 0 1 Y N N 0.945 6.125 -19.816 -4.477 -0.150 0.404 C23 5ES 23 5ES C24 C21 C 0 1 Y N N 2.008 5.459 -20.526 -3.824 0.262 -0.750 C24 5ES 24 5ES C25 C22 C 0 1 Y N N 1.719 4.573 -21.514 -4.327 1.316 -1.488 C25 5ES 25 5ES C26 C23 C 0 1 Y N N 0.432 4.313 -21.831 -5.482 1.960 -1.078 C26 5ES 26 5ES F27 F1 F 0 1 N N N 0.156 3.459 -22.783 -5.973 2.990 -1.802 F27 5ES 27 5ES C28 C24 C 0 1 Y N N -0.650 4.982 -21.114 -6.135 1.550 0.072 C28 5ES 28 5ES C29 C25 C 0 1 Y N N -0.366 5.863 -20.133 -5.638 0.494 0.810 C29 5ES 29 5ES C30 C26 C 0 1 Y N N 1.048 8.952 -20.285 -1.717 -0.366 1.037 C30 5ES 30 5ES H1 H1 H 0 1 N N N -2.033 13.408 -27.446 5.216 5.327 0.132 H1 5ES 31 5ES H2 H2 H 0 1 N N N -2.242 12.764 -25.323 4.713 3.322 2.295 H2 5ES 32 5ES H3 H3 H 0 1 N N N -1.087 12.034 -23.227 3.050 1.514 2.401 H3 5ES 33 5ES H4 H4 H 0 1 N N N 1.456 13.135 -27.257 4.433 3.344 -1.972 H4 5ES 34 5ES H5 H5 H 0 1 N N N 2.601 12.420 -25.199 2.769 1.538 -1.879 H5 5ES 35 5ES H6 H6 H 0 1 N N N 3.714 10.145 -22.661 0.595 -0.913 -1.753 H6 5ES 36 5ES H7 H7 H 0 1 N N N 6.118 10.860 -22.301 1.128 -3.121 -2.692 H7 5ES 37 5ES H8 H8 H 0 1 N N N 6.969 14.236 -21.890 3.668 -4.701 -2.532 H8 5ES 38 5ES H9 H9 H 0 1 N N N 4.806 14.973 -22.079 4.239 -3.613 0.199 H9 5ES 39 5ES H10 H10 H 0 1 N N N 2.478 14.282 -22.416 3.722 -1.402 1.141 H10 5ES 40 5ES H11 H11 H 0 1 N N N -0.224 10.675 -22.221 0.319 1.532 1.212 H11 5ES 41 5ES H12 H12 H 0 1 N N N 2.242 12.159 -19.912 1.215 -2.039 1.424 H12 5ES 42 5ES H13 H13 H 0 1 N N N 3.075 11.176 -17.802 -0.349 -3.904 1.761 H13 5ES 43 5ES H14 H14 H 0 1 N N N 2.596 8.763 -17.262 -2.775 -3.523 1.634 H14 5ES 44 5ES H15 H15 H 0 1 N N N 1.300 6.767 -17.815 -4.575 -1.811 1.623 H15 5ES 45 5ES H16 H16 H 0 1 N N N 3.037 5.665 -20.272 -2.922 -0.240 -1.070 H16 5ES 46 5ES H17 H17 H 0 1 N N N 2.517 4.077 -22.046 -3.819 1.638 -2.385 H17 5ES 47 5ES H18 H18 H 0 1 N N N -1.678 4.771 -21.369 -7.036 2.055 0.390 H18 5ES 48 5ES H19 H19 H 0 1 N N N -1.164 6.359 -19.600 -6.148 0.175 1.707 H19 5ES 49 5ES H20 H20 H 0 1 N N N 0.483 8.341 -20.974 -2.101 0.623 0.838 H20 5ES 50 # 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 5ES O01 C02 SING N N 1 5ES C02 C05 DOUB Y N 2 5ES C02 C03 SING Y N 3 5ES C05 C06 SING Y N 4 5ES C03 C04 DOUB Y N 5 5ES C06 C07 DOUB Y N 6 5ES C04 C07 SING Y N 7 5ES C07 C08 SING N N 8 5ES F27 C26 SING N N 9 5ES C08 C09 SING N N 10 5ES C08 C16 DOUB N N 11 5ES C09 C10 DOUB Y N 12 5ES C09 C15 SING Y N 13 5ES C10 C11 SING Y N 14 5ES C15 C14 DOUB Y N 15 5ES C11 C12 DOUB Y N 16 5ES C14 C12 SING Y N 17 5ES C12 O13 SING N N 18 5ES C16 C17 SING N N 19 5ES C26 C25 DOUB Y N 20 5ES C26 C28 SING Y N 21 5ES C25 C24 SING Y N 22 5ES C28 C29 DOUB Y N 23 5ES C17 C30 DOUB Y N 24 5ES C17 C18 SING Y N 25 5ES C24 C23 DOUB Y N 26 5ES C30 C21 SING Y N 27 5ES C29 C23 SING Y N 28 5ES C23 N22 SING N N 29 5ES C18 C19 DOUB Y N 30 5ES C21 N22 SING N N 31 5ES C21 C20 DOUB Y N 32 5ES C19 C20 SING Y N 33 5ES O01 H1 SING N N 34 5ES C03 H2 SING N N 35 5ES C04 H3 SING N N 36 5ES C05 H4 SING N N 37 5ES C06 H5 SING N N 38 5ES C10 H6 SING N N 39 5ES C11 H7 SING N N 40 5ES O13 H8 SING N N 41 5ES C14 H9 SING N N 42 5ES C15 H10 SING N N 43 5ES C16 H11 SING N N 44 5ES C18 H12 SING N N 45 5ES C19 H13 SING N N 46 5ES C20 H14 SING N N 47 5ES N22 H15 SING N N 48 5ES C24 H16 SING N N 49 5ES C25 H17 SING N N 50 5ES C28 H18 SING N N 51 5ES C29 H19 SING N N 52 5ES C30 H20 SING N N 53 # 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 5ES SMILES ACDLabs 12.01 "Oc1ccc(cc1)/C(c2ccc(O)cc2)=C/c3cc(ccc3)Nc4ccc(cc4)F" 5ES InChI InChI 1.03 "InChI=1S/C26H20FNO2/c27-21-8-10-22(11-9-21)28-23-3-1-2-18(16-23)17-26(19-4-12-24(29)13-5-19)20-6-14-25(30)15-7-20/h1-17,28-30H" 5ES InChIKey InChI 1.03 PJUDSSOOWSZVCM-UHFFFAOYSA-N 5ES SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(=Cc2cccc(Nc3ccc(F)cc3)c2)c4ccc(O)cc4" 5ES SMILES CACTVS 3.385 "Oc1ccc(cc1)C(=Cc2cccc(Nc3ccc(F)cc3)c2)c4ccc(O)cc4" 5ES SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)Nc2ccc(cc2)F)C=C(c3ccc(cc3)O)c4ccc(cc4)O" 5ES SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)Nc2ccc(cc2)F)C=C(c3ccc(cc3)O)c4ccc(cc4)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 5ES "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}ethene-1,1-diyl)diphenol" 5ES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[2-[3-[(4-fluorophenyl)amino]phenyl]-1-(4-hydroxyphenyl)ethenyl]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 5ES "Create component" 2015-09-17 RCSB 5ES "Initial release" 2016-05-04 RCSB #