data_BU7 # _chem_comp.id BU7 _chem_comp.name "(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-25 _chem_comp.pdbx_modified_date 2018-03-02 _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 293.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BU7 _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 6ASC _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 BU7 CAA C1 C 0 1 N N N 12.098 458.437 30.346 -3.520 -4.165 0.838 CAA BU7 1 BU7 CAE C2 C 0 1 N N N 16.585 459.694 23.982 1.480 1.931 0.377 CAE BU7 2 BU7 CAF C3 C 0 1 Y N N 16.976 463.222 23.073 4.756 0.341 -0.508 CAF BU7 3 BU7 CAG C4 C 0 1 Y N N 15.291 463.125 24.785 3.372 -1.296 0.596 CAG BU7 4 BU7 CAH C5 C 0 1 Y N N 17.115 461.840 23.137 3.757 1.279 -0.382 CAH BU7 5 BU7 CAI C6 C 0 1 Y N N 15.446 461.747 24.834 2.366 -0.366 0.728 CAI BU7 6 BU7 CAJ C7 C 0 1 N N N 12.431 457.385 29.275 -3.230 -3.215 -0.325 CAJ BU7 7 BU7 CAK C8 C 0 1 N N N 13.428 457.961 28.263 -2.567 -1.943 0.208 CAK BU7 8 BU7 CAL C9 C 0 1 N N N 13.766 456.928 27.164 -2.277 -0.993 -0.955 CAL BU7 9 BU7 CAN C10 C 0 1 Y N N 16.061 463.865 23.899 4.568 -0.948 -0.021 CAN BU7 10 BU7 CAO C11 C 0 1 Y N N 16.357 461.079 24.023 2.550 0.934 0.239 CAO BU7 11 BU7 CAP C12 C 0 1 N N N 15.063 458.659 25.693 -0.325 0.299 -0.348 CAP BU7 12 BU7 CAQ C13 C 0 1 N N N 15.397 456.494 25.349 -2.390 1.270 -0.073 CAQ BU7 13 BU7 CAR C14 C 0 1 N N N 15.993 458.718 24.704 0.187 1.572 0.171 CAR BU7 14 BU7 NAS N1 N 0 1 N N N 14.738 457.399 26.087 -1.642 0.225 -0.444 NAS BU7 15 BU7 OAB O1 O 0 1 N N N 14.575 459.638 26.248 0.408 -0.618 -0.670 OAB BU7 16 BU7 OAC O2 O 0 1 N N N 15.915 465.215 23.843 5.557 -1.870 -0.149 OAC BU7 17 BU7 SAD S1 S 0 1 N N N 15.290 454.836 25.479 -4.098 1.370 -0.122 SAD BU7 18 BU7 SAM S2 S 0 1 N N N 16.342 457.193 24.287 -1.273 2.536 0.468 SAM BU7 19 BU7 H1 H1 H 0 1 N N N 11.383 458.014 31.066 -3.992 -5.071 0.458 H1 BU7 20 BU7 H2 H2 H 0 1 N N N 13.019 458.729 30.872 -2.586 -4.424 1.337 H2 BU7 21 BU7 H3 H3 H 0 1 N N N 11.655 459.322 29.866 -4.188 -3.677 1.548 H3 BU7 22 BU7 H4 H4 H 0 1 N N N 17.335 459.365 23.278 1.723 2.949 0.642 H4 BU7 23 BU7 H6 H6 H 0 1 N N N 17.578 463.795 22.383 5.685 0.605 -0.991 H6 BU7 24 BU7 H7 H7 H 0 1 N N N 14.578 463.617 25.430 3.232 -2.298 0.973 H7 BU7 25 BU7 H8 H8 H 0 1 N N N 17.824 461.348 22.488 3.903 2.280 -0.760 H8 BU7 26 BU7 H9 H9 H 0 1 N N N 14.841 461.176 25.523 1.438 -0.637 1.207 H9 BU7 27 BU7 H10 H10 H 0 1 N N N 11.508 457.094 28.752 -2.562 -3.703 -1.035 H10 BU7 28 BU7 H11 H11 H 0 1 N N N 12.873 456.501 29.758 -4.164 -2.955 -0.824 H11 BU7 29 BU7 H12 H12 H 0 1 N N N 14.352 458.241 28.789 -3.234 -1.455 0.918 H12 BU7 30 BU7 H13 H13 H 0 1 N N N 12.988 458.854 27.794 -1.633 -2.202 0.707 H13 BU7 31 BU7 H14 H14 H 0 1 N N N 12.826 456.642 26.669 -1.609 -1.481 -1.665 H14 BU7 32 BU7 H15 H15 H 0 1 N N N 14.206 456.046 27.653 -3.211 -0.734 -1.454 H15 BU7 33 BU7 H16 H16 H 0 1 N N N 15.254 465.489 24.468 6.175 -1.890 0.595 H16 BU7 34 # 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 BU7 CAF CAH DOUB Y N 1 BU7 CAF CAN SING Y N 2 BU7 CAH CAO SING Y N 3 BU7 OAC CAN SING N N 4 BU7 CAN CAG DOUB Y N 5 BU7 CAE CAO SING N N 6 BU7 CAE CAR DOUB N E 7 BU7 CAO CAI DOUB Y N 8 BU7 SAM CAR SING N N 9 BU7 SAM CAQ SING N N 10 BU7 CAR CAP SING N N 11 BU7 CAG CAI SING Y N 12 BU7 CAQ SAD DOUB N N 13 BU7 CAQ NAS SING N N 14 BU7 CAP NAS SING N N 15 BU7 CAP OAB DOUB N N 16 BU7 NAS CAL SING N N 17 BU7 CAL CAK SING N N 18 BU7 CAK CAJ SING N N 19 BU7 CAJ CAA SING N N 20 BU7 CAA H1 SING N N 21 BU7 CAA H2 SING N N 22 BU7 CAA H3 SING N N 23 BU7 CAE H4 SING N N 24 BU7 CAF H6 SING N N 25 BU7 CAG H7 SING N N 26 BU7 CAH H8 SING N N 27 BU7 CAI H9 SING N N 28 BU7 CAJ H10 SING N N 29 BU7 CAJ H11 SING N N 30 BU7 CAK H12 SING N N 31 BU7 CAK H13 SING N N 32 BU7 CAL H14 SING N N 33 BU7 CAL H15 SING N N 34 BU7 OAC H16 SING N N 35 # 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 BU7 SMILES ACDLabs 12.01 "CCCCN2C(=O)/C(=C\c1ccc(cc1)O)SC2=S" BU7 InChI InChI 1.03 "InChI=1S/C14H15NO2S2/c1-2-3-8-15-13(17)12(19-14(15)18)9-10-4-6-11(16)7-5-10/h4-7,9,16H,2-3,8H2,1H3/b12-9+" BU7 InChIKey InChI 1.03 WYSQOCWIYDTTJF-FMIVXFBMSA-N BU7 SMILES_CANONICAL CACTVS 3.385 "CCCCN1C(=S)SC(=C/c2ccc(O)cc2)/C1=O" BU7 SMILES CACTVS 3.385 "CCCCN1C(=S)SC(=Cc2ccc(O)cc2)C1=O" BU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCN1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S" BU7 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCN1C(=O)C(=Cc2ccc(cc2)O)SC1=S" # 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 BU7 "SYSTEMATIC NAME" ACDLabs 12.01 "(5E)-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one" BU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{E})-3-butyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BU7 "Create component" 2017-08-25 RCSB BU7 "Initial release" 2018-03-07 RCSB #