data_41D # _chem_comp.id 41D _chem_comp.name "3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-09 _chem_comp.pdbx_modified_date 2015-06-19 _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 245.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41D _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4XJJ _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 41D C10 C1 C 0 1 N N N 37.955 66.852 3.004 -0.500 0.288 1.179 C10 41D 1 41D C01 C2 C 0 1 Y N N 35.166 66.755 5.383 -3.221 2.533 0.109 C01 41D 2 41D C02 C3 C 0 1 Y N N 35.560 67.642 6.388 -3.934 1.725 -0.763 C02 41D 3 41D C03 C4 C 0 1 Y N N 36.795 68.266 6.224 -3.487 0.430 -0.977 C03 41D 4 41D C04 C5 C 0 1 Y N N 37.565 67.999 5.112 -2.354 -0.009 -0.319 C04 41D 5 41D N05 N1 N 1 1 Y N N 37.139 67.148 4.197 -1.701 0.788 0.504 N05 41D 6 41D C06 C6 C 0 1 Y N N 35.972 66.529 4.301 -2.093 2.027 0.728 C06 41D 7 41D C07 C7 C 0 1 N N N 38.918 68.708 4.981 -1.859 -1.414 -0.544 C07 41D 8 41D C08 C8 C 0 1 N N N 39.214 69.612 6.213 -2.593 -2.370 0.400 C08 41D 9 41D O09 O1 O 0 1 N N N 38.514 70.832 6.073 -2.197 -3.714 0.118 O09 41D 10 41D C11 C9 C 0 1 N N N 37.479 67.742 1.820 0.715 0.483 0.269 C11 41D 11 41D C12 C10 C 0 1 N N N 38.023 67.306 0.510 1.945 -0.154 0.919 C12 41D 12 41D S13 S1 S 0 1 N N N 37.475 68.392 -0.782 3.386 0.077 -0.159 S13 41D 13 41D O14 O2 O 0 1 N N N 35.971 68.272 -0.948 3.120 -0.559 -1.440 O14 41D 14 41D O15 O3 O -1 1 N N N 37.895 69.856 -0.468 3.608 1.503 -0.345 O15 41D 15 41D O16 O4 O 0 1 N N N 38.195 68.120 -2.064 4.546 -0.533 0.472 O16 41D 16 41D H1 H1 H 0 1 N N N 37.841 65.791 2.735 -0.350 0.837 2.108 H1 41D 17 41D H2 H2 H 0 1 N N N 39.012 67.064 3.221 -0.623 -0.773 1.399 H2 41D 18 41D H3 H3 H 0 1 N N N 34.218 66.244 5.461 -3.540 3.548 0.299 H3 41D 19 41D H4 H4 H 0 1 N N N 34.938 67.835 7.250 -4.816 2.095 -1.263 H4 41D 20 41D H6 H6 H 0 1 N N N 37.150 68.961 6.970 -4.018 -0.228 -1.649 H6 41D 21 41D H7 H7 H 0 1 N N N 35.656 65.843 3.529 -1.528 2.653 1.402 H7 41D 22 41D H8 H8 H 0 1 N N N 39.711 67.950 4.896 -2.050 -1.706 -1.577 H8 41D 23 41D H9 H9 H 0 1 N N N 38.908 69.332 4.075 -0.789 -1.459 -0.346 H9 41D 24 41D H10 H10 H 0 1 N N N 38.885 69.102 7.131 -2.341 -2.126 1.432 H10 41D 25 41D H11 H11 H 0 1 N N N 40.294 69.812 6.272 -3.668 -2.270 0.254 H11 41D 26 41D H12 H12 H 0 1 N N N 38.692 71.387 6.823 -2.624 -4.376 0.680 H12 41D 27 41D H13 H13 H 0 1 N N N 37.803 68.776 2.007 0.527 0.009 -0.694 H13 41D 28 41D H14 H14 H 0 1 N N N 36.381 67.705 1.773 0.891 1.548 0.123 H14 41D 29 41D H15 H15 H 0 1 N N N 37.676 66.284 0.296 2.133 0.320 1.883 H15 41D 30 41D H16 H16 H 0 1 N N N 39.122 67.319 0.552 1.768 -1.219 1.066 H16 41D 31 # 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 41D O16 S13 DOUB N N 1 41D O14 S13 DOUB N N 2 41D S13 O15 SING N N 3 41D S13 C12 SING N N 4 41D C12 C11 SING N N 5 41D C11 C10 SING N N 6 41D C10 N05 SING N N 7 41D N05 C06 DOUB Y N 8 41D N05 C04 SING Y N 9 41D C06 C01 SING Y N 10 41D C07 C04 SING N N 11 41D C07 C08 SING N N 12 41D C04 C03 DOUB Y N 13 41D C01 C02 DOUB Y N 14 41D O09 C08 SING N N 15 41D C03 C02 SING Y N 16 41D C10 H1 SING N N 17 41D C10 H2 SING N N 18 41D C01 H3 SING N N 19 41D C02 H4 SING N N 20 41D C03 H6 SING N N 21 41D C06 H7 SING N N 22 41D C07 H8 SING N N 23 41D C07 H9 SING N N 24 41D C08 H10 SING N N 25 41D C08 H11 SING N N 26 41D O09 H12 SING N N 27 41D C11 H13 SING N N 28 41D C11 H14 SING N N 29 41D C12 H15 SING N N 30 41D C12 H16 SING N N 31 # 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 41D SMILES ACDLabs 12.01 "[O-]S(=O)(=O)CCC[n+]1ccccc1CCO" 41D InChI InChI 1.03 "InChI=1S/C10H15NO4S/c12-8-5-10-4-1-2-6-11(10)7-3-9-16(13,14)15/h1-2,4,6,12H,3,5,7-9H2" 41D InChIKey InChI 1.03 CBHRQLPSLPQVAZ-UHFFFAOYSA-N 41D SMILES_CANONICAL CACTVS 3.385 "OCCc1cccc[n+]1CCC[S]([O-])(=O)=O" 41D SMILES CACTVS 3.385 "OCCc1cccc[n+]1CCC[S]([O-])(=O)=O" 41D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-]" 41D SMILES "OpenEye OEToolkits" 1.9.2 "c1cc[n+](c(c1)CCO)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 41D "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate" 41D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[2-(2-hydroxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 41D "Create component" 2015-01-09 RCSB 41D "Initial release" 2015-06-24 RCSB #