data_PY2
# 
_chem_comp.id                                    PY2 
_chem_comp.name                                  3-(MERCAPTOMETHYLENE)PYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N 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                        125.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PY2 
_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        1IDA 
_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 
PY2 N1  N1 N 0 1 Y N N 54.803 15.285 -1.579 1.169  -0.168 -1.937 N1  PY2 1  
PY2 C2  C2 C 0 1 Y N N 54.166 16.348 -1.032 1.171  0.245  -0.685 C2  PY2 2  
PY2 C3  C3 C 0 1 Y N N 52.785 16.289 -0.747 -0.014 0.460  -0.010 C3  PY2 3  
PY2 C4  C4 C 0 1 Y N N 52.064 15.129 -0.997 -1.215 0.247  -0.669 C4  PY2 4  
PY2 C5  C5 C 0 1 Y N N 52.749 14.046 -1.565 -1.177 -0.182 -1.986 C5  PY2 5  
PY2 C6  C6 C 0 1 Y N N 54.121 14.172 -1.859 0.047  -0.382 -2.595 C6  PY2 6  
PY2 C   C  C 0 1 N N N 52.196 17.437 -0.023 -0.003 0.927  1.422  C   PY2 7  
PY2 S   S  S 0 1 N N N 53.165 17.535 1.534  -0.000 -0.510 2.527  S   PY2 8  
PY2 H2  H2 H 0 1 N N N 54.764 17.250 -0.821 2.111  0.409  -0.178 H2  PY2 9  
PY2 H4  H4 H 0 1 N N N 50.989 15.070 -0.754 -2.158 0.411  -0.168 H4  PY2 10 
PY2 H5  H5 H 0 1 N N N 52.214 13.105 -1.778 -2.094 -0.359 -2.530 H5  PY2 11 
PY2 H6  H6 H 0 1 N N N 54.691 13.356 -2.333 0.085  -0.717 -3.621 H6  PY2 12 
PY2 H1  1H H 0 1 N N N 52.176 18.385 -0.609 -0.889 1.531  1.615  H1  PY2 13 
PY2 H2A 2H H 0 1 N N N 51.093 17.364 0.128  0.890  1.525  1.602  H2A PY2 14 
PY2 HS  HS H 0 1 N N N 52.786 18.272 1.998  0.010  0.110  3.720  HS  PY2 15 
# 
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 
PY2 N1 C2  DOUB Y N 1  
PY2 N1 C6  SING Y N 2  
PY2 C2 C3  SING Y N 3  
PY2 C2 H2  SING N N 4  
PY2 C3 C4  DOUB Y N 5  
PY2 C3 C   SING N N 6  
PY2 C4 C5  SING Y N 7  
PY2 C4 H4  SING N N 8  
PY2 C5 C6  DOUB Y N 9  
PY2 C5 H5  SING N N 10 
PY2 C6 H6  SING N N 11 
PY2 C  S   SING N N 12 
PY2 C  H1  SING N N 13 
PY2 C  H2A SING N N 14 
PY2 S  HS  SING N N 15 
# 
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 
PY2 SMILES           ACDLabs              10.04 SCc1cccnc1                                    
PY2 InChI            InChI                1.02b InChI=1/C6H7NS/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2 
PY2 InChIKey         InChI                1.02b MBXKCLHOVPXMCJ-UHFFFAOYAH                     
PY2 SMILES_CANONICAL CACTVS               3.341 SCc1cccnc1                                    
PY2 SMILES           CACTVS               3.341 SCc1cccnc1                                    
PY2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cnc1)CS                                  
PY2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cnc1)CS                                  
# 
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 
PY2 "SYSTEMATIC NAME" ACDLabs              10.04 pyridin-3-ylmethanethiol 
PY2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 pyridin-3-ylmethanethiol 
# 
