data_NET # _chem_comp.id NET _chem_comp.name "TETRAETHYLAMMONIUM ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H20 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 E4N _chem_comp.formula_weight 130.251 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NET _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 1A9X _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 NET N1 N1 N 1 1 N N N 12.062 -21.208 2.034 0.000 0.000 0.000 N1 NET 1 NET C1 C1 C 0 1 N N N 13.452 -21.623 1.502 -0.001 1.199 -0.848 C1 NET 2 NET C2 C2 C 0 1 N N N 13.431 -22.944 0.760 -0.002 2.449 0.035 C2 NET 3 NET C3 C3 C 0 1 N N N 10.985 -21.142 0.900 1.199 0.001 0.848 C3 NET 4 NET C4 C4 C 0 1 N N N 11.480 -20.410 -0.342 2.449 0.002 -0.035 C4 NET 5 NET C5 C5 C 0 1 N N N 12.262 -19.816 2.709 -1.199 -0.001 0.848 C5 NET 6 NET C6 C6 C 0 1 N N N 10.926 -19.141 3.017 -2.449 -0.002 -0.035 C6 NET 7 NET C7 C7 C 0 1 N N N 11.573 -22.221 3.116 0.001 -1.199 -0.848 C7 NET 8 NET C8 C8 C 0 1 N N N 12.323 -21.959 4.397 0.002 -2.449 0.035 C8 NET 9 NET H11 1H1 H 0 1 N N N 13.892 -20.817 0.869 -0.891 1.199 -1.477 H11 NET 10 NET H12 2H1 H 0 1 N N N 14.204 -21.640 2.324 0.889 1.200 -1.477 H12 NET 11 NET H21 1H2 H 0 1 N N N 14.434 -23.243 0.376 -0.003 3.339 -0.594 H21 NET 12 NET H22 2H2 H 0 1 N N N 12.990 -23.749 1.392 -0.892 2.448 0.665 H22 NET 13 NET H23 3H2 H 0 1 N N N 12.678 -22.926 -0.062 0.888 2.450 0.665 H23 NET 14 NET H31 1H3 H 0 1 N N N 10.613 -22.161 0.641 1.199 0.891 1.477 H31 NET 15 NET H32 2H3 H 0 1 N N N 10.035 -20.693 1.276 1.200 -0.889 1.477 H32 NET 16 NET H41 1H4 H 0 1 N N N 10.712 -20.363 -1.149 3.339 0.003 0.594 H41 NET 17 NET H42 2H4 H 0 1 N N N 11.851 -19.390 -0.083 2.450 -0.888 -0.664 H42 NET 18 NET H43 3H4 H 0 1 N N N 12.429 -20.858 -0.718 2.448 0.892 -0.664 H43 NET 19 NET H51 1H5 H 0 1 N N N 12.898 -19.894 3.621 -1.199 -0.891 1.477 H51 NET 20 NET H52 2H5 H 0 1 N N N 12.918 -19.156 2.094 -1.200 0.889 1.477 H52 NET 21 NET H61 1H6 H 0 1 N N N 11.069 -18.146 3.499 -2.450 0.888 -0.665 H61 NET 22 NET H62 2H6 H 0 1 N N N 10.289 -19.063 2.104 -2.448 -0.892 -0.665 H62 NET 23 NET H63 3H6 H 0 1 N N N 10.269 -19.800 3.631 -3.339 -0.003 0.594 H63 NET 24 NET H71 1H7 H 0 1 N N N 10.467 -22.194 3.256 -0.889 -1.200 -1.477 H71 NET 25 NET H72 2H7 H 0 1 N N N 11.660 -23.280 2.779 0.891 -1.199 -1.477 H72 NET 26 NET H81 1H8 H 0 1 N N N 11.973 -22.682 5.170 -0.888 -2.450 0.665 H81 NET 27 NET H82 2H8 H 0 1 N N N 13.428 -21.985 4.256 0.003 -3.339 -0.594 H82 NET 28 NET H83 3H8 H 0 1 N N N 12.235 -20.899 4.733 0.892 -2.448 0.665 H83 NET 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 NET N1 C1 SING N N 1 NET N1 C3 SING N N 2 NET N1 C5 SING N N 3 NET N1 C7 SING N N 4 NET C1 C2 SING N N 5 NET C1 H11 SING N N 6 NET C1 H12 SING N N 7 NET C2 H21 SING N N 8 NET C2 H22 SING N N 9 NET C2 H23 SING N N 10 NET C3 C4 SING N N 11 NET C3 H31 SING N N 12 NET C3 H32 SING N N 13 NET C4 H41 SING N N 14 NET C4 H42 SING N N 15 NET C4 H43 SING N N 16 NET C5 C6 SING N N 17 NET C5 H51 SING N N 18 NET C5 H52 SING N N 19 NET C6 H61 SING N N 20 NET C6 H62 SING N N 21 NET C6 H63 SING N N 22 NET C7 C8 SING N N 23 NET C7 H71 SING N N 24 NET C7 H72 SING N N 25 NET C8 H81 SING N N 26 NET C8 H82 SING N N 27 NET C8 H83 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 NET SMILES ACDLabs 10.04 "CC[N+](CC)(CC)CC" NET SMILES_CANONICAL CACTVS 3.341 "CC[N+](CC)(CC)CC" NET SMILES CACTVS 3.341 "CC[N+](CC)(CC)CC" NET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[N+](CC)(CC)CC" NET SMILES "OpenEye OEToolkits" 1.5.0 "CC[N+](CC)(CC)CC" NET InChI InChI 1.03 "InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" NET InChIKey InChI 1.03 CBXCPBUEXACCNR-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 NET "SYSTEMATIC NAME" ACDLabs 10.04 N,N,N-triethylethanaminium NET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 tetraethylazanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NET "Create component" 1999-07-08 RCSB NET "Modify descriptor" 2011-06-04 RCSB #