data_PIU
# 
_chem_comp.id                                    PIU 
_chem_comp.name                                  1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-2,4,6-TRIMETHYLPYRIDINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-04-22 
_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                        305.415 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PIU 
_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        1ZE8 
_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 
PIU S1   S1   S 0 1 N N N -5.926 1.047  16.731 -5.032 -0.004 0.220  S1   PIU 1  
PIU O1   O1   O 0 1 N N N -5.318 1.137  18.051 -5.326 1.250  0.822  O1   PIU 2  
PIU O2   O2   O 0 1 N N N -7.360 0.951  16.622 -5.326 -1.275 0.782  O2   PIU 3  
PIU N1   N1   N 0 1 N N N -5.320 -0.251 16.054 -5.780 0.020  -1.257 N1   PIU 4  
PIU C1   C1   C 0 1 Y N N -5.873 4.828  15.017 -1.249 -1.191 -0.433 C1   PIU 5  
PIU C3   C3   C 0 1 Y N N -3.623 3.839  14.628 -1.249 1.203  -0.391 C3   PIU 6  
PIU C4   C4   C 0 1 Y N N -4.053 2.626  15.288 -2.612 1.200  -0.164 C4   PIU 7  
PIU C6   C6   C 0 1 Y N N -6.293 3.632  15.668 -2.612 -1.194 -0.202 C6   PIU 8  
PIU C2   C2   C 0 1 Y N N -4.547 4.936  14.497 -0.567 0.008  -0.522 C2   PIU 9  
PIU C5   C5   C 0 1 Y N N -5.392 2.525  15.804 -3.294 0.001  -0.070 C5   PIU 10 
PIU C15  C15  C 0 1 N N N -4.122 6.218  13.816 0.920  0.012  -0.769 C15  PIU 11 
PIU C16  C16  C 0 1 N N N -4.614 6.390  12.381 1.660  -0.009 0.570  C16  PIU 12 
PIU N2   N2   N 1 1 Y N N -4.625 7.833  11.907 3.105  -0.005 0.330  N2   PIU 13 
PIU C7   C7   C 0 1 Y N N -3.439 9.846  11.077 5.098  1.191  0.001  C7   PIU 14 
PIU C9   C9   C 0 1 Y N N -5.916 9.862  11.338 5.105  -1.191 0.003  C9   PIU 15 
PIU C10  C10  C 0 1 Y N N -5.885 8.523  11.805 3.742  -1.155 0.228  C10  PIU 16 
PIU C11  C11  C 0 1 Y N N -3.393 8.501  11.540 3.735  1.149  0.221  C11  PIU 17 
PIU C8   C8   C 0 1 Y N N -4.699 10.511 10.983 5.801  0.002  -0.117 C8   PIU 18 
PIU C12  C12  C 0 1 N N N -4.751 11.940 10.533 7.288  0.006  -0.362 C12  PIU 19 
PIU C13  C13  C 0 1 N N N -1.993 7.911  11.597 2.960  2.435  0.346  C13  PIU 20 
PIU C14  C14  C 0 1 N N N -7.229 7.944  12.183 2.974  -2.445 0.360  C14  PIU 21 
PIU HN11 1HN1 H 0 0 N N N -5.745 -0.314 15.129 -6.649 -0.398 -1.367 HN11 PIU 22 
PIU HN12 2HN1 H 0 0 N N N -5.439 -1.094 16.614 -5.351 0.452  -2.011 HN12 PIU 23 
PIU H1   H1   H 0 1 N N N -6.575 5.672  14.915 -0.717 -2.125 -0.536 H1   PIU 24 
PIU H3   H3   H 0 1 N N N -2.598 3.926  14.227 -0.716 2.140  -0.465 H3   PIU 25 
PIU H4   H4   H 0 1 N N N -3.358 1.776  15.398 -3.145 2.133  -0.061 H4   PIU 26 
PIU H6   H6   H 0 1 N N N -7.318 3.562  16.067 -3.145 -2.131 -0.127 H6   PIU 27 
PIU H151 1H15 H 0 0 N N N -4.424 7.096  14.432 1.194  0.910  -1.322 H151 PIU 28 
PIU H152 2H15 H 0 0 N N N -3.012 6.322  13.855 1.194  -0.870 -1.349 H152 PIU 29 
PIU H161 1H16 H 0 0 N N N -4.022 5.751  11.683 1.385  -0.907 1.123  H161 PIU 30 
PIU H162 2H16 H 0 0 N N N -5.619 5.926  12.252 1.385  0.873  1.150  H162 PIU 31 
PIU H7   H7   H 0 1 N N N -2.508 10.367 10.794 5.609  2.139  -0.087 H7   PIU 32 
PIU H9   H9   H 0 1 N N N -6.878 10.394 11.251 5.621  -2.136 -0.079 H9   PIU 33 
PIU H121 1H12 H 0 0 N N N -5.734 12.459 10.459 7.479  0.003  -1.435 H121 PIU 34 
PIU H122 2H12 H 0 0 N N N -4.079 12.543 11.187 7.728  0.899  0.082  H122 PIU 35 
PIU H123 3H12 H 0 0 N N N -4.232 12.021 9.549  7.733  -0.881 0.089  H123 PIU 36 
PIU H131 1H13 H 0 0 N N N -1.044 8.425  11.314 2.857  2.697  1.399  H131 PIU 37 
PIU H132 2H13 H 0 0 N N N -1.850 7.546  12.641 3.491  3.231  -0.176 H132 PIU 38 
PIU H133 3H13 H 0 0 N N N -2.026 6.969  11.000 1.971  2.308  -0.095 H133 PIU 39 
PIU H141 1H14 H 0 0 N N N -8.204 8.478  12.104 2.870  -2.700 1.415  H141 PIU 40 
PIU H142 2H14 H 0 0 N N N -7.338 6.992  11.612 1.986  -2.328 -0.084 H142 PIU 41 
PIU H143 3H14 H 0 0 N N N -7.140 7.593  13.237 3.512  -3.242 -0.155 H143 PIU 42 
# 
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 
PIU S1  O1   DOUB N N 1  
PIU S1  O2   DOUB N N 2  
PIU S1  N1   SING N N 3  
PIU S1  C5   SING N N 4  
PIU N1  HN11 SING N N 5  
PIU N1  HN12 SING N N 6  
PIU C1  C6   DOUB Y N 7  
PIU C1  C2   SING Y N 8  
PIU C1  H1   SING N N 9  
PIU C3  C4   SING Y N 10 
PIU C3  C2   DOUB Y N 11 
PIU C3  H3   SING N N 12 
PIU C4  C5   DOUB Y N 13 
PIU C4  H4   SING N N 14 
PIU C6  C5   SING Y N 15 
PIU C6  H6   SING N N 16 
PIU C2  C15  SING N N 17 
PIU C15 C16  SING N N 18 
PIU C15 H151 SING N N 19 
PIU C15 H152 SING N N 20 
PIU C16 N2   SING N N 21 
PIU C16 H161 SING N N 22 
PIU C16 H162 SING N N 23 
PIU N2  C10  DOUB Y N 24 
PIU N2  C11  SING Y N 25 
PIU C7  C11  DOUB Y N 26 
PIU C7  C8   SING Y N 27 
PIU C7  H7   SING N N 28 
PIU C9  C10  SING Y N 29 
PIU C9  C8   DOUB Y N 30 
PIU C9  H9   SING N N 31 
PIU C10 C14  SING N N 32 
PIU C11 C13  SING N N 33 
PIU C8  C12  SING N N 34 
PIU C12 H121 SING N N 35 
PIU C12 H122 SING N N 36 
PIU C12 H123 SING N N 37 
PIU C13 H131 SING N N 38 
PIU C13 H132 SING N N 39 
PIU C13 H133 SING N N 40 
PIU C14 H141 SING N N 41 
PIU C14 H142 SING N N 42 
PIU C14 H143 SING N N 43 
# 
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 
PIU SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)CC[n+]2c(cc(cc2C)C)C                                                                                           
PIU InChI            InChI                1.02b InChI=1/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1/f/h17H2 
PIU InChIKey         InChI                1.02b UXBCHTZINZNVRG-HVXXBKQBCP                                                                                                          
PIU SMILES_CANONICAL CACTVS               3.341 Cc1cc(C)[n+](CCc2ccc(cc2)[S](N)(=O)=O)c(C)c1                                                                                       
PIU SMILES           CACTVS               3.341 Cc1cc(C)[n+](CCc2ccc(cc2)[S](N)(=O)=O)c(C)c1                                                                                       
PIU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc([n+](c(c1)C)CCc2ccc(cc2)S(=O)(=O)N)C                                                                                         
PIU SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc([n+](c(c1)C)CCc2ccc(cc2)S(=O)(=O)N)C                                                                                         
# 
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 
PIU "SYSTEMATIC NAME" ACDLabs              10.04 2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridinium         
PIU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide 
# 
