data_NSB # _chem_comp.id NSB _chem_comp.name N,N,N-TRIMETHYL-3-SULFOPROPAN-1-AMINIUM _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2005-08-04 _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 182.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NSB _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 2A5X _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 NSB O50 O50 O 0 1 N N N 0.232 69.230 35.796 3.392 0.001 -0.938 O50 NSB 1 NSB S8 S8 S 0 1 N N N 1.063 69.556 34.615 2.276 0.000 0.096 S8 NSB 2 NSB O46 O46 O 0 1 N N N 0.699 70.902 34.123 2.461 -1.244 0.758 O46 NSB 3 NSB O48 O48 O 0 1 N N N 2.498 69.569 34.992 2.460 1.243 0.760 O48 NSB 4 NSB C6 C6 C 0 1 N N N 0.797 68.398 33.444 0.772 0.001 -0.918 C6 NSB 5 NSB C4 C4 C 0 1 N N N 1.047 67.002 34.010 -0.457 0.000 -0.008 C4 NSB 6 NSB C2 C2 C 0 1 N N N 1.632 66.072 32.949 -1.726 0.000 -0.863 C2 NSB 7 NSB N1 N1 N 1 1 N N N 2.653 65.119 33.441 -2.906 0.000 0.011 N1 NSB 8 NSB C20 C20 C 0 1 N N N 3.211 64.446 32.265 -2.888 1.199 0.860 C20 NSB 9 NSB C18 C18 C 0 1 N N N 2.049 64.107 34.324 -2.888 -1.200 0.858 C18 NSB 10 NSB C16 C16 C 0 1 N N N 3.747 65.795 34.158 -4.124 0.000 -0.811 C16 NSB 11 NSB H50 H50 H 0 1 N N N 0.465 68.365 36.112 4.226 0.000 -0.449 H50 NSB 12 NSB H61 1H6 H 0 1 N N N -0.219 68.487 32.994 0.758 -0.889 -1.548 H61 NSB 13 NSB H62 2H6 H 0 1 N N N 1.401 68.588 32.526 0.758 0.891 -1.547 H62 NSB 14 NSB H41 1H4 H 0 1 N N N 1.687 67.038 34.921 -0.444 0.890 0.622 H41 NSB 15 NSB H42 2H4 H 0 1 N N N 0.124 66.573 34.466 -0.444 -0.890 0.621 H42 NSB 16 NSB H21 1H2 H 0 1 N N N 0.814 65.522 32.427 -1.739 -0.889 -1.493 H21 NSB 17 NSB H22 2H2 H 0 1 N N N 2.040 66.667 32.099 -1.740 0.891 -1.492 H22 NSB 18 NSB H201 1H20 H 0 0 N N N 3.979 63.728 32.635 -1.984 1.198 1.469 H201 NSB 19 NSB H202 2H20 H 0 0 N N N 2.434 63.965 31.625 -2.901 2.089 0.231 H202 NSB 20 NSB H203 3H20 H 0 0 N N N 3.605 65.155 31.500 -3.764 1.198 1.508 H203 NSB 21 NSB H181 1H18 H 0 0 N N N 2.817 63.389 34.694 -3.764 -1.200 1.507 H181 NSB 22 NSB H182 2H18 H 0 0 N N N 1.486 64.577 35.164 -2.901 -2.090 0.228 H182 NSB 23 NSB H183 3H18 H 0 0 N N N 1.201 63.580 33.826 -1.984 -1.200 1.468 H183 NSB 24 NSB H161 1H16 H 0 0 N N N 4.515 65.077 34.528 -4.138 0.891 -1.439 H161 NSB 25 NSB H162 2H16 H 0 0 N N N 4.209 66.591 33.529 -4.138 -0.889 -1.440 H162 NSB 26 NSB H163 3H16 H 0 0 N N N 3.354 66.428 34.987 -5.000 0.000 -0.162 H163 NSB 27 # 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 NSB O50 S8 SING N N 1 NSB O50 H50 SING N N 2 NSB S8 O46 DOUB N N 3 NSB S8 O48 DOUB N N 4 NSB S8 C6 SING N N 5 NSB C6 C4 SING N N 6 NSB C6 H61 SING N N 7 NSB C6 H62 SING N N 8 NSB C4 C2 SING N N 9 NSB C4 H41 SING N N 10 NSB C4 H42 SING N N 11 NSB C2 N1 SING N N 12 NSB C2 H21 SING N N 13 NSB C2 H22 SING N N 14 NSB N1 C20 SING N N 15 NSB N1 C18 SING N N 16 NSB N1 C16 SING N N 17 NSB C20 H201 SING N N 18 NSB C20 H202 SING N N 19 NSB C20 H203 SING N N 20 NSB C18 H181 SING N N 21 NSB C18 H182 SING N N 22 NSB C18 H183 SING N N 23 NSB C16 H161 SING N N 24 NSB C16 H162 SING N N 25 NSB C16 H163 SING N N 26 # 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 NSB SMILES ACDLabs 10.04 "O=S(=O)(O)CCC[N+](C)(C)C" NSB SMILES_CANONICAL CACTVS 3.341 "C[N+](C)(C)CCC[S](O)(=O)=O" NSB SMILES CACTVS 3.341 "C[N+](C)(C)CCC[S](O)(=O)=O" NSB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CCCS(=O)(=O)O" NSB SMILES "OpenEye OEToolkits" 1.5.0 "C[N+](C)(C)CCCS(=O)(=O)O" NSB InChI InChI 1.03 "InChI=1S/C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10/h4-6H2,1-3H3/p+1" NSB InChIKey InChI 1.03 WFJHXXPYPMNRPK-UHFFFAOYSA-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 NSB "SYSTEMATIC NAME" ACDLabs 10.04 N,N,N-trimethyl-3-sulfopropan-1-aminium NSB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "trimethyl-(3-sulfopropyl)azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NSB "Create component" 2005-08-04 RCSB NSB "Modify descriptor" 2011-06-04 RCSB #