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 2021-03-13 _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 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" PIU InChI InChI 1.03 "InChI=1S/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" PIU InChIKey InChI 1.03 UXBCHTZINZNVRG-UHFFFAOYSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PIU "Create component" 2005-04-22 RCSB PIU "Modify descriptor" 2011-06-04 RCSB PIU "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PIU _pdbx_chem_comp_synonyms.name "1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##