data_ZWI # _chem_comp.id ZWI _chem_comp.name "3-[decyl(dimethyl)ammonio]propane-1-sulfonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H33 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 2012-12-20 _chem_comp.pdbx_modified_date 2013-08-16 _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 307.492 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZWI _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 4IGH _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 ZWI O3 O3 O 0 1 N N N -0.857 32.084 31.711 6.614 -0.872 1.192 O3 ZWI 1 ZWI S1 S1 S 0 1 N N N -1.473 33.099 32.580 6.597 -0.038 -0.000 S1 ZWI 2 ZWI O1 O1 O 0 1 N N N -2.676 32.525 33.056 7.742 0.859 0.001 O1 ZWI 3 ZWI O2 O2 O -1 1 N N N -0.637 33.624 33.627 6.614 -0.871 -1.193 O2 ZWI 4 ZWI C1 C1 C 0 1 N N N -1.940 34.274 31.526 5.078 0.953 0.001 C1 ZWI 5 ZWI C2 C2 C 0 1 N N N -3.026 33.779 30.572 3.862 0.023 0.000 C2 ZWI 6 ZWI C3 C3 C 0 1 N N N -3.350 34.878 29.577 2.581 0.859 0.001 C3 ZWI 7 ZWI N1 N1 N 1 1 N N N -3.804 34.457 28.226 1.414 -0.033 -0.000 N1 ZWI 8 ZWI C14 C14 C 0 1 N N N -5.076 33.739 28.390 1.446 -0.880 -1.200 C14 ZWI 9 ZWI C15 C15 C 0 1 N N N -4.058 35.720 27.539 1.446 -0.881 1.199 C15 ZWI 10 ZWI C4 C4 C 0 1 N N N -2.900 33.577 27.366 0.184 0.770 0.000 C4 ZWI 11 ZWI C5 C5 C 0 1 N N N -1.595 34.219 26.801 -1.032 -0.160 -0.000 C5 ZWI 12 ZWI C6 C6 C 0 1 N N N -0.280 33.449 26.363 -2.313 0.676 0.000 C6 ZWI 13 ZWI C7 C7 C 0 1 N N N 0.067 32.843 24.972 -3.528 -0.254 -0.000 C7 ZWI 14 ZWI C8 C8 C 0 1 N N N 1.586 32.829 24.670 -4.810 0.582 0.000 C8 ZWI 15 ZWI C10 C10 C 0 1 N N N 1.988 32.311 23.293 -6.025 -0.347 -0.000 C10 ZWI 16 ZWI C9 C9 C 0 1 N N N 3.491 32.393 23.011 -7.306 0.489 0.000 C9 ZWI 17 ZWI C11 C11 C 0 1 N N N 3.762 33.006 21.644 -8.522 -0.440 -0.000 C11 ZWI 18 ZWI C12 C12 C 0 1 N N N 5.163 32.854 21.210 -9.803 0.396 0.000 C12 ZWI 19 ZWI C13 C13 C 0 1 N N N 5.923 33.445 22.370 -11.019 -0.534 -0.000 C13 ZWI 20 ZWI H11 H11 H 0 1 N N N -1.067 34.592 30.938 5.054 1.581 0.891 H11 ZWI 21 ZWI H12 H12 H 0 1 N N N -2.330 35.130 32.096 5.054 1.582 -0.889 H12 ZWI 22 ZWI H22 H22 H 0 1 N N N -3.930 33.522 31.144 3.886 -0.605 -0.890 H22 ZWI 23 ZWI H21 H21 H 0 1 N N N -2.667 32.889 30.034 3.886 -0.606 0.890 H21 ZWI 24 ZWI H31 H31 H 0 1 N N N -2.442 35.485 29.447 2.557 1.488 0.891 H31 ZWI 25 ZWI H32 H32 H 0 1 N N N -4.146 35.498 30.016 2.557 1.489 -0.889 H32 ZWI 26 ZWI H141 H141 H 0 0 N N N -5.760 34.340 29.006 2.359 -1.475 -1.200 H141 ZWI 27 ZWI H142 H142 H 0 0 N N N -5.529 33.565 27.403 0.580 -1.542 -1.200 H142 ZWI 28 ZWI H143 H143 H 0 0 N N N -4.891 32.773 28.883 1.422 -0.251 -2.090 H143 ZWI 29 ZWI H152 H152 H 0 0 N N N -4.709 36.352 28.161 2.359 -1.477 1.199 H152 ZWI 30 ZWI H151 H151 H 0 0 N N N -3.105 36.239 27.362 1.422 -0.253 2.089 H151 ZWI 31 ZWI H153 H153 H 0 0 N N N -4.551 35.521 26.576 0.580 -1.544 1.199 H153 ZWI 32 ZWI H41 H41 H 0 1 N N N -3.496 33.232 26.508 0.160 1.398 0.891 H41 ZWI 33 ZWI H42 H42 H 0 1 N N N -2.604 32.712 27.978 0.160 1.399 -0.889 H42 ZWI 34 ZWI H52 H52 H 0 1 N N N -1.267 34.929 27.575 -1.008 -0.788 -0.891 H52 ZWI 35 ZWI H51 H51 H 0 1 N N N -1.913 34.774 25.906 -1.008 -0.789 0.890 H51 ZWI 36 ZWI H62 H62 H 0 1 N N N -0.212 32.600 27.059 -2.337 1.304 0.891 H62 ZWI 37 ZWI H61 H61 H 0 1 N N N 0.536 34.157 26.567 -2.337 1.305 -0.889 H61 ZWI 38 ZWI H71 H71 H 0 1 N N N -0.437 33.438 24.197 -3.505 -0.882 -0.891 H71 ZWI 39 ZWI H72 H72 H 0 1 N N N -0.305 31.808 24.940 -3.505 -0.883 0.890 H72 ZWI 40 ZWI H82 H82 H 0 1 N N N 2.073 32.194 25.424 -4.833 1.211 0.891 H82 ZWI 41 ZWI H81 H81 H 0 1 N N N 1.957 33.860 24.764 -4.833 1.212 -0.889 H81 ZWI 42 ZWI H101 H101 H 0 0 N N N 1.460 32.905 22.532 -6.002 -0.975 -0.891 H101 ZWI 43 ZWI H102 H102 H 0 0 N N N 1.678 31.258 23.216 -6.002 -0.976 0.889 H102 ZWI 44 ZWI H91 H91 H 0 1 N N N 3.917 31.379 23.041 -7.330 1.117 0.891 H91 ZWI 45 ZWI H92 H92 H 0 1 N N N 3.968 33.014 23.784 -7.330 1.118 -0.889 H92 ZWI 46 ZWI H112 H112 H 0 0 N N N 3.523 34.079 21.688 -8.498 -1.069 -0.891 H112 ZWI 47 ZWI H111 H111 H 0 0 N N N 3.111 32.516 20.905 -8.498 -1.070 0.889 H111 ZWI 48 ZWI H121 H121 H 0 0 N N N 5.422 31.795 21.062 -9.827 1.024 0.891 H121 ZWI 49 ZWI H122 H122 H 0 0 N N N 5.355 33.412 20.282 -9.827 1.025 -0.889 H122 ZWI 50 ZWI H132 H132 H 0 0 N N N 7.003 33.391 22.167 -11.931 0.062 0.000 H132 ZWI 51 ZWI H133 H133 H 0 0 N N N 5.627 34.496 22.505 -10.995 -1.162 -0.891 H133 ZWI 52 ZWI H131 H131 H 0 0 N N N 5.693 32.879 23.285 -10.995 -1.163 0.889 H131 ZWI 53 # 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 ZWI C12 C11 SING N N 1 ZWI C12 C13 SING N N 2 ZWI C11 C9 SING N N 3 ZWI C9 C10 SING N N 4 ZWI C10 C8 SING N N 5 ZWI C8 C7 SING N N 6 ZWI C7 C6 SING N N 7 ZWI C6 C5 SING N N 8 ZWI C5 C4 SING N N 9 ZWI C4 N1 SING N N 10 ZWI C15 N1 SING N N 11 ZWI N1 C14 SING N N 12 ZWI N1 C3 SING N N 13 ZWI C3 C2 SING N N 14 ZWI C2 C1 SING N N 15 ZWI C1 S1 SING N N 16 ZWI O3 S1 DOUB N N 17 ZWI S1 O1 DOUB N N 18 ZWI S1 O2 SING N N 19 ZWI C1 H11 SING N N 20 ZWI C1 H12 SING N N 21 ZWI C2 H22 SING N N 22 ZWI C2 H21 SING N N 23 ZWI C3 H31 SING N N 24 ZWI C3 H32 SING N N 25 ZWI C14 H141 SING N N 26 ZWI C14 H142 SING N N 27 ZWI C14 H143 SING N N 28 ZWI C15 H152 SING N N 29 ZWI C15 H151 SING N N 30 ZWI C15 H153 SING N N 31 ZWI C4 H41 SING N N 32 ZWI C4 H42 SING N N 33 ZWI C5 H52 SING N N 34 ZWI C5 H51 SING N N 35 ZWI C6 H62 SING N N 36 ZWI C6 H61 SING N N 37 ZWI C7 H71 SING N N 38 ZWI C7 H72 SING N N 39 ZWI C8 H82 SING N N 40 ZWI C8 H81 SING N N 41 ZWI C10 H101 SING N N 42 ZWI C10 H102 SING N N 43 ZWI C9 H91 SING N N 44 ZWI C9 H92 SING N N 45 ZWI C11 H112 SING N N 46 ZWI C11 H111 SING N N 47 ZWI C12 H121 SING N N 48 ZWI C12 H122 SING N N 49 ZWI C13 H132 SING N N 50 ZWI C13 H133 SING N N 51 ZWI C13 H131 SING N N 52 # 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 ZWI SMILES ACDLabs 12.01 "[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCC)C" ZWI InChI InChI 1.03 "InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3" ZWI InChIKey InChI 1.03 WKALLSVICJPZTM-UHFFFAOYSA-N ZWI SMILES_CANONICAL CACTVS 3.370 "CCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O" ZWI SMILES CACTVS 3.370 "CCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O" ZWI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]" ZWI SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC[N+](C)(C)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 ZWI "SYSTEMATIC NAME" ACDLabs 12.01 "3-[decyl(dimethyl)ammonio]propane-1-sulfonate" ZWI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[decyl(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 ZWI "Create component" 2012-12-20 RCSB ZWI "Initial release" 2013-08-21 RCSB #