data_NDS # _chem_comp.id NDS _chem_comp.name "ETHYL DIMETHYL AMMONIO PROPANE SULFONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H17 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 195.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NDS _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 1TCV _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 NDS O3 O3 O -1 1 N N N 5.878 31.562 53.091 -2.734 -0.843 -1.198 O3 NDS 1 NDS S1 S1 S 0 1 N N N 5.154 31.944 54.323 -2.713 -0.018 0.000 S1 NDS 2 NDS O1 O1 O 0 1 N N N 5.911 32.878 55.189 -2.734 -0.869 1.180 O1 NDS 3 NDS O2 O2 O 0 1 N N N 3.894 32.613 53.949 -3.872 0.860 0.009 O2 NDS 4 NDS C4 C4 C 0 1 N N N 4.884 30.566 55.208 -1.201 0.984 0.011 C4 NDS 5 NDS C3 C3 C 0 1 N N N 4.500 29.399 54.298 0.021 0.064 0.001 C3 NDS 6 NDS C2 C2 C 0 1 N N N 4.649 28.022 54.960 1.297 0.909 0.010 C2 NDS 7 NDS N1 N1 N 1 1 N N N 6.025 27.481 55.155 2.470 0.026 0.000 N1 NDS 8 NDS C1 C1 C 0 1 N N N 5.948 26.009 55.230 2.445 -0.835 1.190 C1 NDS 9 NDS C7 C7 C 0 1 N N N 6.892 27.839 54.010 2.445 -0.809 -1.208 C7 NDS 10 NDS C5 C5 C 0 1 N N N 6.578 27.953 56.446 3.694 0.837 0.009 C5 NDS 11 NDS C6 C6 C 0 1 N N N 7.917 27.350 56.814 4.917 -0.083 -0.001 C6 NDS 12 NDS H41 1H4 H 0 1 N N N 5.802 30.306 55.755 -1.182 1.604 0.907 H41 NDS 13 NDS H42 2H4 H 0 1 N N N 4.056 30.754 55.908 -1.182 1.623 -0.872 H42 NDS 14 NDS H31 1H3 H 0 1 N N N 3.447 29.525 54.008 0.003 -0.555 -0.896 H31 NDS 15 NDS H32 2H3 H 0 1 N N N 5.187 29.420 53.439 0.003 -0.575 0.884 H32 NDS 16 NDS H21 1H2 H 0 1 N N N 4.196 28.101 55.959 1.315 1.529 0.907 H21 NDS 17 NDS H22 2H2 H 0 1 N N N 4.171 27.322 54.258 1.315 1.548 -0.873 H22 NDS 18 NDS H11 1H1 H 0 1 N N N 6.964 25.589 55.249 2.464 -0.216 2.087 H11 NDS 19 NDS H12 2H1 H 0 1 N N N 5.413 25.716 56.146 1.536 -1.437 1.184 H12 NDS 20 NDS H13 3H1 H 0 1 N N N 5.409 25.625 54.351 3.315 -1.491 1.183 H13 NDS 21 NDS H71 1H7 H 0 1 N N N 6.280 27.928 53.100 3.315 -1.465 -1.215 H71 NDS 22 NDS H72 2H7 H 0 1 N N N 7.389 28.799 54.213 1.536 -1.411 -1.215 H72 NDS 23 NDS H73 3H7 H 0 1 N N N 7.651 27.056 53.866 2.464 -0.170 -2.091 H73 NDS 24 NDS H51 1H5 H 0 1 N N N 6.707 29.043 56.379 3.713 1.457 0.906 H51 NDS 25 NDS H52 2H5 H 0 1 N N N 5.867 27.643 57.226 3.713 1.476 -0.874 H52 NDS 26 NDS H61 1H6 H 0 1 N N N 8.668 28.149 56.903 5.825 0.519 0.006 H61 NDS 27 NDS H62 2H6 H 0 1 N N N 7.829 26.821 57.774 4.898 -0.722 0.882 H62 NDS 28 NDS H63 3H6 H 0 1 N N N 8.227 26.642 56.032 4.898 -0.702 -0.898 H63 NDS 29 # 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 NDS O3 S1 SING N N 1 NDS S1 O1 DOUB N N 2 NDS S1 O2 DOUB N N 3 NDS S1 C4 SING N N 4 NDS C4 C3 SING N N 5 NDS C4 H41 SING N N 6 NDS C4 H42 SING N N 7 NDS C3 C2 SING N N 8 NDS C3 H31 SING N N 9 NDS C3 H32 SING N N 10 NDS C2 N1 SING N N 11 NDS C2 H21 SING N N 12 NDS C2 H22 SING N N 13 NDS N1 C1 SING N N 14 NDS N1 C7 SING N N 15 NDS N1 C5 SING N N 16 NDS C1 H11 SING N N 17 NDS C1 H12 SING N N 18 NDS C1 H13 SING N N 19 NDS C7 H71 SING N N 20 NDS C7 H72 SING N N 21 NDS C7 H73 SING N N 22 NDS C5 C6 SING N N 23 NDS C5 H51 SING N N 24 NDS C5 H52 SING N N 25 NDS C6 H61 SING N N 26 NDS C6 H62 SING N N 27 NDS C6 H63 SING N N 28 # 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 NDS SMILES ACDLabs 10.04 "[O-]S(=O)(=O)CCC[N+](C)(CC)C" NDS SMILES_CANONICAL CACTVS 3.341 "CC[N+](C)(C)CCC[S]([O-])(=O)=O" NDS SMILES CACTVS 3.341 "CC[N+](C)(C)CCC[S]([O-])(=O)=O" NDS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[N+](C)(C)CCCS(=O)(=O)[O-]" NDS SMILES "OpenEye OEToolkits" 1.5.0 "CC[N+](C)(C)CCCS(=O)(=O)[O-]" NDS InChI InChI 1.03 "InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3" NDS InChIKey InChI 1.03 NNCRHRDBFDCWPA-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 NDS "SYSTEMATIC NAME" ACDLabs 10.04 "3-[ethyl(dimethyl)ammonio]propane-1-sulfonate" NDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(ethyl-dimethyl-azaniumyl)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 NDS "Create component" 2004-06-09 RCSB NDS "Modify descriptor" 2011-06-04 RCSB #