data_1PS
# 
_chem_comp.id                                    1PS 
_chem_comp.name                                  3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-(3-SULFOPROPYL) PYRIDINIUM, PPS" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-14 
_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                        201.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1PS 
_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        1R4P 
_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 
1PS N1  N1  N 1  1 Y N N 23.897 23.126 8.458  2.189  -0.002 0.554  N1  1PS 1  
1PS C1  C1  C 0  1 Y N N 25.118 23.661 8.100  2.748  1.151  0.243  C1  1PS 2  
1PS C2  C2  C 0  1 Y N N 26.175 22.825 7.766  3.951  1.193  -0.436 C2  1PS 3  
1PS C3  C3  C 0  1 Y N N 23.695 21.748 8.488  2.751  -1.153 0.239  C3  1PS 4  
1PS C4  C4  C 0  1 Y N N 24.748 20.898 8.151  3.952  -1.189 -0.444 C4  1PS 5  
1PS C5  C5  C 0  1 Y N N 25.979 21.441 7.796  4.570  0.003  -0.788 C5  1PS 6  
1PS C6  C6  C 0  1 N N N 22.771 24.009 8.832  0.913  -0.005 1.274  C6  1PS 7  
1PS C7  C7  C 0  1 N N N 22.690 24.173 10.325 -0.240 -0.001 0.268  C7  1PS 8  
1PS C8  C8  C 0  1 N N N 23.913 24.884 10.822 -1.573 -0.004 1.020  C8  1PS 9  
1PS S1  S1  S 0  1 N N N 24.016 25.020 12.566 -2.940 0.001  -0.173 S1  1PS 10 
1PS O1  O1  O -1 1 N N N 22.745 25.613 13.009 -4.205 -0.002 0.546  O1  1PS 11 
1PS O2  O2  O 0  1 N N N 25.164 25.878 12.829 -2.851 -1.185 -1.011 O2  1PS 12 
1PS O3  O3  O 0  1 N N N 24.182 23.664 13.066 -2.851 1.193  -1.002 O3  1PS 13 
1PS H1  H1  H 0  1 N N N 25.249 24.756 8.080  2.260  2.073  0.521  H1  1PS 14 
1PS H2  H2  H 0  1 N N N 27.151 23.252 7.482  4.404  2.140  -0.688 H2  1PS 15 
1PS H3  H3  H 0  1 N N N 22.713 21.335 8.775  2.263  -2.077 0.511  H3  1PS 16 
1PS H4  H4  H 0  1 N N N 24.608 19.804 8.165  4.405  -2.135 -0.703 H4  1PS 17 
1PS H5  H5  H 0  1 N N N 26.810 20.765 7.534  5.510  0.005  -1.319 H5  1PS 18 
1PS H61 1H6 H 0  1 N N N 22.829 24.993 8.312  0.849  0.883  1.903  H61 1PS 19 
1PS H62 2H6 H 0  1 N N N 21.806 23.649 8.404  0.849  -0.897 1.896  H62 1PS 20 
1PS H71 1H7 H 0  1 N N N 21.750 24.682 10.641 -0.176 -0.889 -0.361 H71 1PS 21 
1PS H72 2H7 H 0  1 N N N 22.528 23.200 10.846 -0.176 0.891  -0.355 H72 1PS 22 
1PS H81 1H8 H 0  1 N N N 24.833 24.403 10.415 -1.637 0.884  1.649  H81 1PS 23 
1PS H82 2H8 H 0  1 N N N 23.996 25.890 10.348 -1.637 -0.896 1.642  H82 1PS 24 
# 
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 
1PS N1 C1  SING Y N 1  
1PS N1 C3  DOUB Y N 2  
1PS N1 C6  SING N N 3  
1PS C1 C2  DOUB Y N 4  
1PS C1 H1  SING N N 5  
1PS C2 C5  SING Y N 6  
1PS C2 H2  SING N N 7  
1PS C3 C4  SING Y N 8  
1PS C3 H3  SING N N 9  
1PS C4 C5  DOUB Y N 10 
1PS C4 H4  SING N N 11 
1PS C5 H5  SING N N 12 
1PS C6 C7  SING N N 13 
1PS C6 H61 SING N N 14 
1PS C6 H62 SING N N 15 
1PS C7 C8  SING N N 16 
1PS C7 H71 SING N N 17 
1PS C7 H72 SING N N 18 
1PS C8 S1  SING N N 19 
1PS C8 H81 SING N N 20 
1PS C8 H82 SING N N 21 
1PS S1 O1  SING N N 22 
1PS S1 O2  DOUB N N 23 
1PS S1 O3  DOUB N N 24 
# 
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 
1PS SMILES           ACDLabs              10.04 [O-]S(=O)(=O)CCC[n+]1ccccc1                                          
1PS InChI            InChI                1.02b InChI=1/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 
1PS InChIKey         InChI                1.02b REEBJQTUIJTGAL-UHFFFAOYAQ                                            
1PS SMILES_CANONICAL CACTVS               3.341 [O-][S](=O)(=O)CCC[n+]1ccccc1                                        
1PS SMILES           CACTVS               3.341 [O-][S](=O)(=O)CCC[n+]1ccccc1                                        
1PS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc[n+](cc1)CCCS(=O)(=O)[O-]                                        
1PS SMILES           "OpenEye OEToolkits" 1.5.0 c1cc[n+](cc1)CCCS(=O)(=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 
1PS "SYSTEMATIC NAME" ACDLabs              10.04 3-pyridinium-1-ylpropane-1-sulfonate    
1PS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-pyridin-1-ium-1-ylpropane-1-sulfonate 
# 
