data_C53
# 
_chem_comp.id                                    C53 
_chem_comp.name                                  2-IMINO-5-(1-PYRIDIN-2-YL-METH-(E)-YLIDENE)-1,3-THIAZOLIDIN-4-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-14 
_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                        205.236 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C53 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_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                  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 
C53 C2   C2   C 0 1 Y N N 13.854 -8.372  9.297  -2.905 -1.343 -0.211 C2   C53 1  
C53 C3   C3   C 0 1 Y N N 14.103 -8.038  7.942  -4.107 -0.669 -0.084 C3   C53 2  
C53 C4   C4   C 0 1 Y N N 14.325 -6.723  7.597  -4.080 0.685  0.221  C4   C53 3  
C53 C5   C5   C 0 1 Y N N 14.307 -5.729  8.590  -2.861 1.320  0.390  C5   C53 4  
C53 N1   N1   N 0 1 Y N N 14.070 -6.053  9.893  -1.730 0.659  0.264  N1   C53 5  
C53 C1   C1   C 0 1 Y N N 13.810 -7.353  10.261 -1.711 -0.640 -0.027 C1   C53 6  
C53 C6   C6   C 0 1 N N N 13.665 -7.651  11.636 -0.424 -1.340 -0.157 C6   C53 7  
C53 C7   C7   C 0 1 N N N 13.127 -8.853  12.149 0.736  -0.642 -0.103 C7   C53 8  
C53 S1   S1   S 0 1 N N N 13.295 -9.312  13.756 2.372  -1.274 0.158  S1   C53 9  
C53 C8   C8   C 0 1 N N N 12.280 -9.732  11.474 0.920  0.810  -0.255 C8   C53 10 
C53 O1   O1   O 0 1 N N N 11.985 -9.641  10.290 -0.010 1.568  -0.455 O1   C53 11 
C53 N2   N2   N 0 1 N N N 11.861 -10.757 12.308 2.170  1.232  -0.159 N2   C53 12 
C53 C9   C9   C 0 1 N N N 12.341 -10.618 13.586 3.160  0.311  0.066  C9   C53 13 
C53 N3   N3   N 0 1 N N N 12.103 -11.445 14.549 4.435  0.554  0.185  N3   C53 14 
C53 H2   H2   H 0 1 N N N 13.700 -9.401  9.585  -2.890 -2.397 -0.443 H2   C53 15 
C53 H3   H3   H 0 1 N N N 14.119 -8.809  7.186  -5.046 -1.185 -0.221 H3   C53 16 
C53 H4   H4   H 0 1 N N N 14.512 -6.457  6.567  -5.001 1.238  0.326  H4   C53 17 
C53 H5   H5   H 0 1 N N N 14.483 -4.699  8.319  -2.838 2.373  0.627  H5   C53 18 
C53 H6C1 1H6C H 0 0 N N N 13.989 -6.905  12.346 -0.404 -2.411 -0.295 H6C1 C53 19 
C53 H3N1 1H3N H 0 0 N N N 12.598 -11.087 15.341 5.055  -0.176 0.340  H3N1 C53 20 
C53 H2N  H2N  H 0 1 N N N 11.276 -11.512 12.012 2.382  2.174  -0.247 H2N  C53 21 
# 
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 
C53 C2 C3   SING Y N 1  
C53 C2 C1   DOUB Y N 2  
C53 C2 H2   SING N N 3  
C53 C3 C4   DOUB Y N 4  
C53 C3 H3   SING N N 5  
C53 C4 C5   SING Y N 6  
C53 C4 H4   SING N N 7  
C53 C5 H5   SING N N 8  
C53 C5 N1   DOUB Y N 9  
C53 N1 C1   SING Y N 10 
C53 C1 C6   SING N N 11 
C53 C6 H6C1 SING N N 12 
C53 C6 C7   DOUB N E 13 
C53 C7 S1   SING N N 14 
C53 C7 C8   SING N N 15 
C53 S1 C9   SING N N 16 
C53 C8 O1   DOUB N N 17 
C53 C8 N2   SING N N 18 
C53 N2 H2N  SING N N 19 
C53 N2 C9   SING N N 20 
C53 C9 N3   DOUB N N 21 
C53 N3 H3N1 SING N N 22 
# 
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 
C53 SMILES           ACDLabs              10.04 O=C1C(/SC(=[N@H])N1)=C\c2ncccc2                                                                        
C53 InChI            InChI                1.02b InChI=1/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+/f/h10,12H/b7-5+,10-9- 
C53 InChIKey         InChI                1.02b LHGOQMPIWSCKBA-GLVLVGDPDG                                                                              
C53 SMILES_CANONICAL CACTVS               3.341 N=C1NC(=O)C(\S1)=C/c2ccccn2                                                                            
C53 SMILES           CACTVS               3.341 N=C1NC(=O)C(S1)=Cc2ccccn2                                                                              
C53 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C\1/NC(=O)/C(=C\c2ccccn2)/S1                                                                     
C53 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C1NC(=O)C(=Cc2ccccn2)S1                                                                           
# 
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 
C53 "SYSTEMATIC NAME" ACDLabs              10.04 (2Z,5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one 
C53 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5E)-2-imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one    
# 
