data_SPY
# 
_chem_comp.id                                    SPY 
_chem_comp.name                                  4-HYDROSULFONYLPYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H5 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        143.164 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SPY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1IDB 
_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 
SPY N1  N1  N 0 1 Y N N 52.481 16.221 -2.620 -0.409 -1.882 2.791  N1  SPY 1  
SPY C2  C2  C 0 1 Y N N 53.564 17.015 -2.490 -0.632 -1.322 1.580  C2  SPY 2  
SPY C3  C3  C 0 1 Y N N 53.881 17.560 -1.228 0.226  -0.420 0.973  C3  SPY 3  
SPY C4  C4  C 0 1 Y N N 53.089 17.269 -0.138 1.388  -0.068 1.652  C4  SPY 4  
SPY C5  C5  C 0 1 Y N N 51.987 16.439 -0.317 1.652  -0.623 2.900  C5  SPY 5  
SPY C6  C6  C 0 1 Y N N 51.711 15.925 -1.584 0.730  -1.516 3.421  C6  SPY 6  
SPY S   S   S 0 1 N N N 53.447 17.919 1.387  2.510  1.063  0.941  S   SPY 7  
SPY O1S O1S O 0 1 N N N 52.263 17.581 2.075  2.305  1.040  -0.495 O1S SPY 8  
SPY O2S O2S O 0 1 N N N 54.250 17.196 2.284  3.810  0.826  1.539  O2S SPY 9  
SPY H2  H2  H 0 1 N N N 54.172 17.212 -3.388 -1.551 -1.629 1.092  H2  SPY 10 
SPY H3  H3  H 0 1 N N N 54.755 18.218 -1.092 -0.009 -0.006 -0.001 H3  SPY 11 
SPY H5  H5  H 0 1 N N N 51.337 16.190 0.538  2.548  -0.370 3.456  H5  SPY 12 
SPY H6  H6  H 0 1 N N N 50.851 15.259 -1.773 0.889  -1.976 4.391  H6  SPY 13 
SPY HS1 HS1 H 0 1 N Y N 53.943 19.097 1.152  2.158  2.305  1.332  HS1 SPY 14 
# 
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 
SPY N1  C2  DOUB Y N 1  
SPY N1  C6  SING Y N 2  
SPY C2  C3  SING Y N 3  
SPY C2  H2  SING N N 4  
SPY C3  C4  DOUB Y N 5  
SPY C3  H3  SING N N 6  
SPY C4  C5  SING Y N 7  
SPY C4  S   SING N N 8  
SPY C5  C6  DOUB Y N 9  
SPY C5  H5  SING N N 10 
SPY C6  H6  SING N N 11 
SPY S   O1S DOUB N N 12 
SPY S   O2S DOUB N N 13 
SPY HS1 S   SING N N 14 
# 
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 
SPY SMILES           ACDLabs              10.04 O=S(=O)c1ccncc1                               
SPY InChI            InChI                1.02b InChI=1/C5H5NO2S/c7-9(8)5-1-3-6-4-2-5/h1-4,9H 
SPY InChIKey         InChI                1.02b PBUMXWDMMJBPAA-UHFFFAOYAO                     
SPY SMILES_CANONICAL CACTVS               3.341 O=[SH](=O)c1ccncc1                            
SPY SMILES           CACTVS               3.341 O=[SH](=O)c1ccncc1                            
SPY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnccc1S(=O)=O                               
SPY SMILES           "OpenEye OEToolkits" 1.5.0 c1cnccc1S(=O)=O                               
# 
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 
SPY "SYSTEMATIC NAME" ACDLabs              10.04 4-(dioxidosulfanyl)pyridine 
SPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-sulfinopyridine           
# 
