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 
# 
