data_1W4 # _chem_comp.id 1W4 _chem_comp.name "S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H24 F N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-27 _chem_comp.pdbx_modified_date 2013-09-27 _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 421.527 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1W4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4L1S _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 1W4 C1 C1 C 0 1 N N N 2.208 -1.465 -0.431 -2.553 -0.569 0.125 C1 1W4 1 1W4 O2 O2 O 0 1 N N N 3.346 -1.029 -0.371 -3.665 -1.061 0.139 O2 1W4 2 1W4 C3 C3 C 0 1 Y N N 1.197 -0.763 -1.289 -1.360 -1.440 0.076 C3 1W4 3 1W4 C4 C4 C 0 1 Y N N 0.244 0.063 -0.704 -1.508 -2.828 0.046 C4 1W4 4 1W4 C5 C5 C 0 1 Y N N -0.693 0.713 -1.499 -0.389 -3.646 -0.001 C5 1W4 5 1W4 C6 C6 C 0 1 Y N N -0.676 0.538 -2.877 0.882 -3.090 -0.017 C6 1W4 6 1W4 C7 C7 C 0 1 Y N N 0.277 -0.287 -3.462 1.038 -1.702 0.014 C7 1W4 7 1W4 C8 C8 C 0 1 Y N N 1.214 -0.938 -2.667 -0.086 -0.876 0.055 C8 1W4 8 1W4 N9 N9 N 0 1 N N N -1.653 1.545 -0.910 -0.542 -5.035 -0.031 N9 1W4 9 1W4 C10 C10 C 0 1 N N N -3.065 1.203 -1.000 0.639 -5.901 -0.080 C10 1W4 10 1W4 C11 C11 C 0 1 N N N -1.240 2.750 -0.209 -1.883 -5.625 -0.013 C11 1W4 11 1W4 C12 C12 C 0 1 N N N 0.295 -0.473 -4.930 2.388 -1.111 -0.003 C12 1W4 12 1W4 C13 C13 C 0 1 N N N -0.105 0.511 -5.730 2.538 0.223 0.027 C13 1W4 13 1W4 C14 C14 C 0 1 Y N N -0.087 0.326 -7.198 3.887 0.814 0.010 C14 1W4 14 1W4 C15 C15 C 0 1 Y N N 0.291 -0.897 -7.740 4.045 2.203 0.041 C15 1W4 15 1W4 C16 C16 C 0 1 Y N N 0.306 -1.068 -9.120 5.309 2.750 0.026 C16 1W4 16 1W4 C17 C17 C 0 1 Y N N 0.001 0.001 -9.952 6.426 1.925 -0.020 C17 1W4 17 1W4 C18 C18 C 0 1 Y N N -0.431 1.196 -9.415 6.274 0.545 -0.051 C18 1W4 18 1W4 C19 C19 C 0 1 Y N N -0.449 1.373 -8.036 5.014 -0.012 -0.030 C19 1W4 19 1W4 C26 C26 C 0 1 N N N 0.716 -2.392 -9.709 5.481 4.247 0.059 C26 1W4 20 1W4 C27 C27 C 0 1 N N N -0.823 2.331 -10.324 7.489 -0.345 -0.101 C27 1W4 21 1W4 O28 O28 O 0 1 N N N 0.001 0.001 -11.304 7.670 2.470 -0.041 O28 1W4 22 1W4 S1 S1 S 0 1 N Y N 1.835 -2.549 0.243 -2.365 1.183 0.156 S1 1W4 23 1W4 H1 H1 H 0 1 N N N 0.232 0.200 0.367 -2.496 -3.265 0.059 H1 1W4 24 1W4 H2 H2 H 0 1 N N N -1.404 1.044 -3.494 1.751 -3.730 -0.053 H2 1W4 25 1W4 H3 H3 H 0 1 N N N 1.955 -1.580 -3.121 0.032 0.197 0.078 H3 1W4 26 1W4 H4 H4 H 0 1 N N N -3.662 1.968 -0.482 0.956 -6.141 0.935 H4 1W4 27 1W4 H5 H5 H 0 1 N N N -3.365 1.158 -2.057 0.393 -6.821 -0.610 H5 1W4 28 1W4 H6 H6 H 0 1 N N N -3.236 0.224 -0.528 1.446 -5.386 -0.600 H6 1W4 29 1W4 H7 H7 H 0 1 N N N -2.127 3.269 0.183 -2.443 -5.279 -0.881 H7 1W4 30 1W4 H8 H8 H 0 1 N N N -0.576 2.479 0.625 -1.802 -6.711 -0.041 H8 1W4 31 1W4 H9 H9 H 0 1 N N N -0.704 3.413 -0.904 -2.401 -5.322 0.897 H9 1W4 32 1W4 H10 H10 H 0 1 N N N 0.633 -1.408 -5.352 3.258 -1.751 -0.039 H10 1W4 33 1W4 H11 H11 H 0 1 N N N -0.443 1.446 -5.308 1.668 0.863 0.063 H11 1W4 34 1W4 H12 H12 H 0 1 N N N 0.572 -1.713 -7.091 3.178 2.845 0.076 H12 1W4 35 1W4 H13 H13 H 0 1 N N N -0.744 2.324 -7.617 4.897 -1.086 -0.054 H13 1W4 36 1W4 H14 H14 H 0 1 N N N 1.806 -2.406 -9.857 5.545 4.583 1.094 H14 1W4 37 1W4 H15 H15 H 0 1 N N N 0.429 -3.203 -9.023 6.395 4.520 -0.469 H15 1W4 38 1W4 H16 H16 H 0 1 N N N 0.213 -2.534 -10.677 4.627 4.722 -0.424 H16 1W4 39 1W4 H17 H17 H 0 1 N N N -1.901 2.275 -10.538 7.806 -0.584 0.914 H17 1W4 40 1W4 H18 H18 H 0 1 N N N -0.596 3.289 -9.833 7.245 -1.264 -0.632 H18 1W4 41 1W4 H19 H19 H 0 1 N N N -0.258 2.259 -11.265 8.296 0.172 -0.621 H19 1W4 42 1W4 H20 H20 H 0 1 N N N 0.305 -0.841 -11.621 8.006 2.650 -0.929 H20 1W4 43 1W4 C2 C2 C 0 1 Y Y N ? ? ? -4.054 1.674 0.047 C2 1W4 44 1W4 C9 C9 C 0 1 Y Y N ? ? ? -4.773 1.954 1.202 C9 1W4 45 1W4 C20 C20 C 0 1 Y Y N ? ? ? -6.096 2.339 1.114 C20 1W4 46 1W4 C21 C21 C 0 1 Y Y N ? ? ? -6.706 2.446 -0.124 C21 1W4 47 1W4 C22 C22 C 0 1 Y Y N ? ? ? -5.992 2.167 -1.277 C22 1W4 48 1W4 C23 C23 C 0 1 Y Y N ? ? ? -4.667 1.787 -1.194 C23 1W4 49 1W4 F1 F1 F 0 1 N Y N ? ? ? -8.001 2.823 -0.208 F1 1W4 50 1W4 H21 H21 H 0 1 N Y N ? ? ? -4.297 1.870 2.168 H21 1W4 51 1W4 H22 H22 H 0 1 N Y N ? ? ? -6.655 2.557 2.012 H22 1W4 52 1W4 H23 H23 H 0 1 N Y N ? ? ? -6.470 2.250 -2.242 H23 1W4 53 1W4 H24 H24 H 0 1 N Y N ? ? ? -4.109 1.569 -2.093 H24 1W4 54 # 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 1W4 O28 C17 SING N N 1 1W4 C27 C18 SING N N 2 1W4 C17 C18 DOUB Y N 3 1W4 C17 C16 SING Y N 4 1W4 C26 C16 SING N N 5 1W4 C18 C19 SING Y N 6 1W4 C16 C15 DOUB Y N 7 1W4 C19 C14 DOUB Y N 8 1W4 C15 C14 SING Y N 9 1W4 C14 C13 SING N N 10 1W4 C13 C12 DOUB N E 11 1W4 C12 C7 SING N N 12 1W4 C7 C6 DOUB Y N 13 1W4 C7 C8 SING Y N 14 1W4 C6 C5 SING Y N 15 1W4 C8 C3 DOUB Y N 16 1W4 C5 N9 SING N N 17 1W4 C5 C4 DOUB Y N 18 1W4 C3 C4 SING Y N 19 1W4 C3 C1 SING N N 20 1W4 C10 N9 SING N N 21 1W4 N9 C11 SING N N 22 1W4 C1 O2 DOUB N N 23 1W4 C1 S1 SING N N 24 1W4 C4 H1 SING N N 25 1W4 C6 H2 SING N N 26 1W4 C8 H3 SING N N 27 1W4 C10 H4 SING N N 28 1W4 C10 H5 SING N N 29 1W4 C10 H6 SING N N 30 1W4 C11 H7 SING N N 31 1W4 C11 H8 SING N N 32 1W4 C11 H9 SING N N 33 1W4 C12 H10 SING N N 34 1W4 C13 H11 SING N N 35 1W4 C15 H12 SING N N 36 1W4 C19 H13 SING N N 37 1W4 C26 H14 SING N N 38 1W4 C26 H15 SING N N 39 1W4 C26 H16 SING N N 40 1W4 C27 H17 SING N N 41 1W4 C27 H18 SING N N 42 1W4 C27 H19 SING N N 43 1W4 O28 H20 SING N N 44 1W4 S1 C2 SING N N 45 1W4 C2 C9 SING Y N 46 1W4 C9 C20 DOUB Y N 47 1W4 C20 C21 SING Y N 48 1W4 C21 C22 DOUB Y N 49 1W4 C22 C23 SING Y N 50 1W4 C23 C2 DOUB Y N 51 1W4 C21 F1 SING N N 52 1W4 C9 H21 SING N N 53 1W4 C20 H22 SING N N 54 1W4 C22 H23 SING N N 55 1W4 C23 H24 SING N N 56 # 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 1W4 SMILES ACDLabs 12.01 "O=C(Sc1ccc(F)cc1)c3cc(\C=C\c2cc(c(O)c(c2)C)C)cc(N(C)C)c3" 1W4 InChI InChI 1.03 "InChI=1S/C25H24FNO2S/c1-16-11-18(12-17(2)24(16)28)5-6-19-13-20(15-22(14-19)27(3)4)25(29)30-23-9-7-21(26)8-10-23/h5-15,28H,1-4H3/b6-5+" 1W4 InChIKey InChI 1.03 HDIQCNNYMZBHKA-AATRIKPKSA-N 1W4 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3" 1W4 SMILES CACTVS 3.385 "CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(=O)Sc3ccc(F)cc3" 1W4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)Sc3ccc(cc3)F" 1W4 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)Sc3ccc(cc3)F" # 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 1W4 "SYSTEMATIC NAME" ACDLabs 12.01 "S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate" 1W4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(3,5-dimethyl-4-oxidanyl-phenyl)ethenyl]benzenecarbothioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1W4 "Create component" 2013-06-27 RCSB 1W4 "Other modification" 2013-07-01 RCSB 1W4 "Initial release" 2013-10-02 RCSB #