data_DMX # _chem_comp.id DMX _chem_comp.name "3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 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 2004-06-28 _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 257.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DMX _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 1TP7 _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 DMX C1 C1 C 0 1 Y N N -22.252 -38.012 1.841 5.714 -0.003 0.868 C1 DMX 1 DMX C2 C2 C 0 1 Y N N -23.458 -37.422 1.400 5.122 1.196 0.516 C2 DMX 2 DMX C3 C3 C 0 1 Y N N -24.077 -37.844 0.197 3.939 1.198 -0.199 C3 DMX 3 DMX C4 C4 C 0 1 Y N N -23.494 -38.871 -0.591 3.343 0.002 -0.553 C4 DMX 4 DMX C5 C5 C 0 1 Y N N -22.273 -39.460 -0.133 3.936 -1.197 -0.201 C5 DMX 5 DMX C6 C6 C 0 1 Y N N -21.656 -39.035 1.073 5.121 -1.199 0.510 C6 DMX 6 DMX C7 C7 C 0 1 N N N -24.174 -39.356 -1.932 2.051 0.004 -1.328 C7 DMX 7 DMX N8 N8 N 1 1 N N N -23.869 -38.826 -3.370 0.918 0.001 -0.392 N8 DMX 8 DMX C9 C9 C 0 1 N N N -22.493 -39.317 -3.926 -0.342 0.003 -1.148 C9 DMX 9 DMX C10 C10 C 0 1 N N N -19.898 -39.367 -3.653 -2.833 0.003 -0.960 C10 DMX 10 DMX S11 S11 S 0 1 N N N -18.661 -38.673 -2.507 -4.231 0.000 0.196 S11 DMX 11 DMX C12 C12 C 0 1 N N N -24.959 -39.340 -4.296 0.982 1.198 0.457 C12 DMX 12 DMX C13 C13 C 0 1 N N N -23.991 -37.323 -3.421 0.982 -1.201 0.450 C13 DMX 13 DMX O14 O14 O -1 1 N N N -17.192 -39.025 -3.026 -4.164 -1.192 1.028 O14 DMX 14 DMX O15 O15 O 0 1 N N N -18.864 -39.341 -0.949 -4.164 1.186 1.035 O15 DMX 15 DMX O16 O16 O 0 1 N N N -18.817 -36.975 -2.436 -5.476 0.002 -0.556 O16 DMX 16 DMX C17 C17 C 0 1 N N N -21.175 -38.508 -3.651 -1.521 0.001 -0.173 C17 DMX 17 DMX H1 H1 H 0 1 N N N -21.778 -37.676 2.779 6.640 -0.004 1.424 H1 DMX 18 DMX H2 H2 H 0 1 N N N -23.921 -36.622 2.002 5.585 2.130 0.796 H2 DMX 19 DMX H3 H3 H 0 1 N N N -25.018 -37.370 -0.128 3.476 2.134 -0.475 H3 DMX 20 DMX H5 H5 H 0 1 N N N -21.796 -40.260 -0.723 3.472 -2.131 -0.481 H5 DMX 21 DMX H6 H6 H 0 1 N N N -20.714 -39.499 1.412 5.584 -2.135 0.785 H6 DMX 22 DMX H71 1H7 H 0 1 N N N -24.035 -40.461 -1.970 2.003 -0.884 -1.958 H71 DMX 23 DMX H72 2H7 H 0 1 N N N -25.273 -39.242 -1.783 2.003 0.896 -1.953 H72 DMX 24 DMX H91 1H9 H 0 1 N N N -22.334 -40.365 -3.581 -0.389 0.895 -1.773 H91 DMX 25 DMX H92 2H9 H 0 1 N N N -22.593 -39.452 -5.028 -0.389 -0.885 -1.778 H92 DMX 26 DMX H101 1H10 H 0 0 N N N -19.485 -39.494 -4.681 -2.880 0.895 -1.585 H101 DMX 27 DMX H102 2H10 H 0 0 N N N -20.117 -40.436 -3.428 -2.880 -0.885 -1.590 H102 DMX 28 DMX H121 1H12 H 0 0 N N N -24.741 -38.961 -5.322 1.917 1.196 1.017 H121 DMX 29 DMX H122 2H12 H 0 0 N N N -25.071 -40.448 -4.258 0.935 2.090 -0.168 H122 DMX 30 DMX H123 3H12 H 0 0 N N N -25.984 -39.075 -3.946 0.142 1.196 1.151 H123 DMX 31 DMX H131 1H13 H 0 0 N N N -23.773 -36.944 -4.447 0.142 -1.203 1.144 H131 DMX 32 DMX H132 2H13 H 0 0 N N N -24.985 -36.976 -3.055 0.935 -2.089 -0.180 H132 DMX 33 DMX H133 3H13 H 0 0 N N N -23.349 -36.829 -2.654 1.917 -1.202 1.010 H133 DMX 34 DMX H171 1H17 H 0 0 N N N -21.078 -37.662 -4.371 -1.473 -0.891 0.452 H171 DMX 35 DMX H172 2H17 H 0 0 N N N -21.259 -37.935 -2.697 -1.473 0.889 0.457 H172 DMX 36 # 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 DMX C1 C2 SING Y N 1 DMX C1 C6 DOUB Y N 2 DMX C1 H1 SING N N 3 DMX C2 C3 DOUB Y N 4 DMX C2 H2 SING N N 5 DMX C3 C4 SING Y N 6 DMX C3 H3 SING N N 7 DMX C4 C5 DOUB Y N 8 DMX C4 C7 SING N N 9 DMX C5 C6 SING Y N 10 DMX C5 H5 SING N N 11 DMX C6 H6 SING N N 12 DMX C7 N8 SING N N 13 DMX C7 H71 SING N N 14 DMX C7 H72 SING N N 15 DMX N8 C9 SING N N 16 DMX N8 C12 SING N N 17 DMX N8 C13 SING N N 18 DMX C9 C17 SING N N 19 DMX C9 H91 SING N N 20 DMX C9 H92 SING N N 21 DMX C10 S11 SING N N 22 DMX C10 C17 SING N N 23 DMX C10 H101 SING N N 24 DMX C10 H102 SING N N 25 DMX S11 O14 SING N N 26 DMX S11 O15 DOUB N N 27 DMX S11 O16 DOUB N N 28 DMX C12 H121 SING N N 29 DMX C12 H122 SING N N 30 DMX C12 H123 SING N N 31 DMX C13 H131 SING N N 32 DMX C13 H132 SING N N 33 DMX C13 H133 SING N N 34 DMX C17 H171 SING N N 35 DMX C17 H172 SING N N 36 # 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 DMX SMILES ACDLabs 10.04 "[O-]S(=O)(=O)CCC[N+](C)(Cc1ccccc1)C" DMX SMILES_CANONICAL CACTVS 3.341 "C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1" DMX SMILES CACTVS 3.341 "C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1" DMX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1" DMX SMILES "OpenEye OEToolkits" 1.5.0 "C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1" DMX InChI InChI 1.03 "InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3" DMX InChIKey InChI 1.03 MEJASPJNLSQOAG-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 DMX "SYSTEMATIC NAME" ACDLabs 10.04 "3-[benzyl(dimethyl)ammonio]propane-1-sulfonate" DMX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(dimethyl-(phenylmethyl)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 DMX "Create component" 2004-06-28 RCSB DMX "Modify descriptor" 2011-06-04 RCSB #