data_521
# 
_chem_comp.id                                    521 
_chem_comp.name                                  "5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H9 Cl N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-11-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        328.794 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     521 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
521 C1   C1   C  0 1 Y N N 29.388 -32.553 1.009  1.885  -1.036 -0.112 C1   521 1  
521 C2   C2   C  0 1 Y N N 30.644 -33.195 0.863  0.656  -1.063 0.547  C2   521 2  
521 C3   C3   C  0 1 Y N N 31.689 -32.566 0.140  0.614  -1.084 1.942  C3   521 3  
521 C4   C4   C  0 1 Y N N 31.508 -31.285 -0.454 1.800  -1.079 2.676  C4   521 4  
521 C5   C5   C  0 1 Y N N 30.224 -30.642 -0.295 3.028  -1.052 2.016  C5   521 5  
521 C6   C6   C  0 1 Y N N 29.176 -31.274 0.432  3.071  -1.030 0.622  C6   521 6  
521 C7   C7   C  0 1 Y N N 32.638 -30.633 -1.198 1.756  -1.100 4.118  C7   521 7  
521 N1   N1   N  0 1 N N N 34.457 -28.523 -3.748 1.674  -2.638 7.445  N1   521 8  
521 N2   N2   N  0 1 N N N 35.279 -27.497 -5.857 0.562  -3.869 9.279  N2   521 9  
521 C9   C9   C  0 1 Y N N 34.033 -29.396 -2.693 1.696  -1.754 6.351  C9   521 10 
521 C8   C8   C  0 1 Y N N 32.684 -29.801 -2.352 1.744  -2.170 4.989  C8   521 11 
521 C10  C10  C  0 1 Y N N 34.929 -29.960 -1.799 1.674  -0.382 6.472  C10  521 12 
521 S1   S1   S  0 1 Y N N 34.224 -30.919 -0.597 1.711  0.399  4.948  S1   521 13 
521 C11  C11  C  0 1 N N N 34.482 -27.038 -3.631 2.272  -2.238 8.751  C11  521 14 
521 C12  C12  C  0 1 N N N 34.991 -26.473 -4.934 1.557  -3.022 9.831  C12  521 15 
521 O1   O1   O  0 1 N N N 35.132 -25.289 -5.160 1.806  -2.937 11.025 O1   521 16 
521 S2   S2   S  0 1 N N N 34.986 -29.067 -5.294 0.419  -3.797 7.589  S2   521 17 
521 O2   O2   O  0 1 N N N 36.256 -29.762 -5.166 -0.844 -3.184 7.232  O2   521 18 
521 O3   O3   O  0 1 N N N 33.873 -29.630 -6.037 0.836  -5.064 7.023  O3   521 19 
521 CL1  CL1  CL 0 0 N N N 31.303 -29.336 -3.263 1.780  -3.820 4.514  CL1  521 20 
521 H1   H1   H  0 1 N N N 28.594 -33.037 1.558  1.918  -1.019 -1.198 H1   521 21 
521 H2   H2   H  0 1 N N N 30.805 -34.167 1.304  -0.268 -1.068 -0.023 H2   521 22 
521 H3   H3   H  0 1 N N N 32.640 -33.068 0.038  -0.352 -1.105 2.442  H3   521 23 
521 H5   H5   H  0 1 N N N 30.057 -29.669 -0.733 3.962  -1.046 2.573  H5   521 24 
521 H6   H6   H  0 1 N N N 28.222 -30.781 0.544  4.027  -1.009 0.108  H6   521 25 
521 HN2  HN2  H  0 1 N N N 35.630 -27.311 -6.775 -0.027 -4.478 9.858  HN2  521 26 
521 H10  H10  H  0 1 N N N 35.995 -29.800 -1.865 1.639  0.205  7.379  H10  521 27 
521 H111 1H11 H  0 0 N N N 35.147 -26.738 -2.807 2.126  -1.170 8.939  H111 521 28 
521 H112 2H11 H  0 0 N N N 33.472 -26.656 -3.420 3.335  -2.494 8.763  H112 521 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 
521 C1  C6   DOUB Y N 1  
521 C1  C2   SING Y N 2  
521 C1  H1   SING N N 3  
521 C2  C3   DOUB Y N 4  
521 C2  H2   SING N N 5  
521 C3  C4   SING Y N 6  
521 C3  H3   SING N N 7  
521 C4  C7   SING N N 8  
521 C4  C5   DOUB Y N 9  
521 C5  C6   SING Y N 10 
521 C5  H5   SING N N 11 
521 C6  H6   SING N N 12 
521 C7  C8   DOUB Y N 13 
521 C7  S1   SING Y N 14 
521 N1  S2   SING N N 15 
521 N1  C11  SING N N 16 
521 N1  C9   SING N N 17 
521 N2  S2   SING N N 18 
521 N2  C12  SING N N 19 
521 N2  HN2  SING N N 20 
521 C9  C8   SING Y N 21 
521 C9  C10  DOUB Y N 22 
521 C8  CL1  SING N N 23 
521 C10 S1   SING Y N 24 
521 C10 H10  SING N N 25 
521 C11 C12  SING N N 26 
521 C11 H111 SING N N 27 
521 C11 H112 SING N N 28 
521 C12 O1   DOUB N N 29 
521 S2  O3   DOUB N N 30 
521 S2  O2   DOUB N N 31 
# 
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 
521 SMILES           ACDLabs              10.04 O=C3NS(=O)(=O)N(c1c(Cl)c(sc1)c2ccccc2)C3                                                                       
521 InChI            InChI                1.02b InChI=1/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)/f/h14H 
521 InChIKey         InChI                1.02b LCPRWBWCEGWNKF-YHMJCDSICI                                                                                      
521 SMILES_CANONICAL CACTVS               3.341 Clc1c(scc1N2CC(=O)N[S]2(=O)=O)c3ccccc3                                                                         
521 SMILES           CACTVS               3.341 Clc1c(scc1N2CC(=O)N[S]2(=O)=O)c3ccccc3                                                                         
521 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c(c(cs2)N3CC(=O)NS3(=O)=O)Cl                                                                       
521 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)c2c(c(cs2)N3CC(=O)NS3(=O)=O)Cl                                                                       
# 
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 
521 "SYSTEMATIC NAME" ACDLabs              10.04 "5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide" 
521 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(4-chloro-5-phenyl-thiophen-3-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one    
# 
