data_SBY # _chem_comp.id SBY _chem_comp.name "3-[DODECYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H37 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 2009-08-07 _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 335.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SBY _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 2WPN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 SBY O22 O22 O 0 1 N N N 0.000 0.000 0.000 7.696 -0.892 1.192 O22 SBY 1 SBY S19 S19 S 0 1 N N N 1.074 1.022 0.006 7.683 -0.058 -0.000 S19 SBY 2 SBY O20 O20 O 0 1 N N N 1.899 0.796 1.218 8.832 0.834 0.001 O20 SBY 3 SBY O21 O21 O -1 1 N N N 1.899 0.809 -1.208 7.696 -0.890 -1.193 O21 SBY 4 SBY C18 C18 C 0 1 N N N 0.345 2.528 -0.003 6.168 0.940 0.001 C18 SBY 5 SBY H181 H181 H 0 0 N N N -0.328 2.622 0.862 6.148 1.568 0.891 H181 SBY 6 SBY H182 H182 H 0 0 N N N -0.245 2.657 -0.922 6.148 1.569 -0.889 H182 SBY 7 SBY C17 C17 C 0 1 N N N 1.429 3.581 0.072 4.949 0.016 0.000 C17 SBY 8 SBY H171 H171 H 0 0 N N N 2.162 3.386 -0.725 4.970 -0.613 -0.890 H171 SBY 9 SBY H172 H172 H 0 0 N N N 1.888 3.523 1.070 4.970 -0.614 0.890 H172 SBY 10 SBY C16 C16 C 0 1 N N N 0.881 4.988 -0.110 3.671 0.857 0.001 C16 SBY 11 SBY H161 H161 H 0 0 N N N 0.002 5.121 0.537 3.651 1.486 0.891 H161 SBY 12 SBY H162 H162 H 0 0 N N N 0.598 5.130 -1.163 3.651 1.487 -0.889 H162 SBY 13 SBY N13 N13 N 1 1 N N N 1.905 5.982 0.252 2.500 -0.030 -0.000 N13 SBY 14 SBY C15 C15 C 0 1 N N N 3.223 5.534 -0.248 2.529 -0.877 -1.200 C15 SBY 15 SBY H153 H153 H 0 0 N N N 3.479 4.567 0.209 3.439 -1.477 -1.200 H153 SBY 16 SBY H152 H152 H 0 0 N N N 3.988 6.279 0.016 1.660 -1.536 -1.200 H152 SBY 17 SBY H151 H151 H 0 0 N N N 3.182 5.423 -1.342 2.508 -0.248 -2.090 H151 SBY 18 SBY C14 C14 C 0 1 N N N 1.917 6.153 1.721 2.529 -0.879 1.199 C14 SBY 19 SBY H143 H143 H 0 0 N N N 1.022 6.711 2.032 2.508 -0.250 2.089 H143 SBY 20 SBY H142 H142 H 0 0 N N N 2.818 6.710 2.018 1.660 -1.537 1.199 H142 SBY 21 SBY H141 H141 H 0 0 N N N 1.920 5.166 2.206 3.439 -1.478 1.199 H141 SBY 22 SBY C12 C12 C 0 1 N N N 1.558 7.264 -0.384 1.274 0.778 0.001 C12 SBY 23 SBY H121 H121 H 0 0 N N N 0.469 7.408 -0.336 1.253 1.406 0.891 H121 SBY 24 SBY H122 H122 H 0 0 N N N 1.891 7.246 -1.432 1.253 1.407 -0.889 H122 SBY 25 SBY C11 C11 C 0 1 N N N 2.250 8.418 0.339 0.054 -0.146 -0.000 C11 SBY 26 SBY H111 H111 H 0 0 N N N 3.299 8.142 0.521 0.075 -0.775 -0.890 H111 SBY 27 SBY H112 H112 H 0 0 N N N 1.716 8.601 1.283 0.075 -0.776 0.890 H112 SBY 28 SBY C10 C10 C 0 1 N N N 2.217 9.696 -0.480 -1.223 0.695 0.000 C10 SBY 29 SBY H101 H101 H 0 0 N N N 1.190 9.884 -0.826 -1.244 1.324 0.891 H101 SBY 30 SBY H102 H102 H 0 0 N N N 2.882 9.593 -1.350 -1.244 1.325 -0.889 H102 SBY 31 SBY C9 C9 C 0 1 N N N 2.688 10.869 0.389 -2.443 -0.229 -0.000 C9 SBY 32 SBY H91 H91 H 0 1 N N N 3.623 10.593 0.899 -2.422 -0.857 -0.891 H91 SBY 33 SBY H92 H92 H 0 1 N N N 1.914 11.103 1.135 -2.422 -0.858 0.890 H92 SBY 34 SBY C8 C8 C 0 1 N N N 2.932 12.096 -0.487 -3.720 0.613 0.000 C8 SBY 35 SBY H81 H81 H 0 1 N N N 2.048 12.268 -1.118 -3.741 1.241 0.891 H81 SBY 36 SBY H82 H82 H 0 1 N N N 3.821 11.915 -1.110 -3.741 1.242 -0.889 H82 SBY 37 SBY C7 C7 C 0 1 N N N 3.179 13.334 0.371 -4.940 -0.312 -0.000 C7 SBY 38 SBY H71 H71 H 0 1 N N N 3.952 13.105 1.119 -4.919 -0.940 -0.891 H71 SBY 39 SBY H72 H72 H 0 1 N N N 2.238 13.616 0.867 -4.919 -0.941 0.889 H72 SBY 40 SBY C6 C6 C 0 1 N N N 3.650 14.502 -0.493 -6.218 0.530 0.000 C6 SBY 41 SBY H61 H61 H 0 1 N N N 2.961 14.622 -1.342 -6.238 1.158 0.891 H61 SBY 42 SBY H62 H62 H 0 1 N N N 4.668 14.290 -0.852 -6.238 1.160 -0.889 H62 SBY 43 SBY C5 C5 C 0 1 N N N 3.673 15.796 0.317 -7.437 -0.394 -0.000 C5 SBY 44 SBY H51 H51 H 0 1 N N N 4.225 15.625 1.253 -7.416 -1.023 -0.891 H51 SBY 45 SBY H52 H52 H 0 1 N N N 2.638 16.099 0.534 -7.416 -1.024 0.889 H52 SBY 46 SBY C4 C4 C 0 1 N N N 4.358 16.909 -0.471 -8.715 0.447 0.000 C4 SBY 47 SBY H41 H41 H 0 1 N N N 3.910 16.969 -1.474 -8.736 1.076 0.891 H41 SBY 48 SBY H42 H42 H 0 1 N N N 5.432 16.683 -0.547 -8.736 1.077 -0.889 H42 SBY 49 SBY C3 C3 C 0 1 N N N 4.183 18.246 0.235 -9.934 -0.477 -0.000 C3 SBY 50 SBY H31 H31 H 0 1 N N N 4.499 18.141 1.283 -9.913 -1.105 -0.891 H31 SBY 51 SBY H32 H32 H 0 1 N N N 3.124 18.538 0.176 -9.913 -1.106 0.889 H32 SBY 52 SBY C2 C2 C 0 1 N N N 5.023 19.328 -0.428 -11.212 0.365 0.000 C2 SBY 53 SBY H21 H21 H 0 1 N N N 4.770 19.372 -1.498 -11.233 0.993 0.891 H21 SBY 54 SBY H22 H22 H 0 1 N N N 6.086 19.081 -0.290 -11.233 0.994 -0.889 H22 SBY 55 SBY C1 C1 C 0 1 N N N 4.755 20.682 0.197 -12.431 -0.559 -0.000 C1 SBY 56 SBY H13 H13 H 0 1 N N N 3.806 21.082 -0.189 -13.342 0.040 0.000 H13 SBY 57 SBY H12 H12 H 0 1 N N N 5.574 21.371 -0.056 -12.410 -1.188 -0.891 H12 SBY 58 SBY H11 H11 H 0 1 N N N 4.690 20.576 1.290 -12.410 -1.189 0.889 H11 SBY 59 # 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 SBY C1 C2 SING N N 1 SBY C2 C3 SING N N 2 SBY C3 C4 SING N N 3 SBY C4 C5 SING N N 4 SBY C5 C6 SING N N 5 SBY C6 C7 SING N N 6 SBY C7 C8 SING N N 7 SBY C8 C9 SING N N 8 SBY C9 C10 SING N N 9 SBY C10 C11 SING N N 10 SBY C11 C12 SING N N 11 SBY C12 N13 SING N N 12 SBY C14 N13 SING N N 13 SBY C15 N13 SING N N 14 SBY N13 C16 SING N N 15 SBY C16 C17 SING N N 16 SBY C17 C18 SING N N 17 SBY C18 S19 SING N N 18 SBY O20 S19 DOUB N N 19 SBY O21 S19 SING N N 20 SBY S19 O22 DOUB N N 21 SBY H11 C1 SING N N 22 SBY H12 C1 SING N N 23 SBY H13 C1 SING N N 24 SBY H21 C2 SING N N 25 SBY H22 C2 SING N N 26 SBY H31 C3 SING N N 27 SBY H32 C3 SING N N 28 SBY H41 C4 SING N N 29 SBY H42 C4 SING N N 30 SBY H51 C5 SING N N 31 SBY H52 C5 SING N N 32 SBY H61 C6 SING N N 33 SBY H62 C6 SING N N 34 SBY H71 C7 SING N N 35 SBY H72 C7 SING N N 36 SBY H81 C8 SING N N 37 SBY H82 C8 SING N N 38 SBY H91 C9 SING N N 39 SBY H92 C9 SING N N 40 SBY H101 C10 SING N N 41 SBY H102 C10 SING N N 42 SBY H111 C11 SING N N 43 SBY H112 C11 SING N N 44 SBY H121 C12 SING N N 45 SBY H122 C12 SING N N 46 SBY H141 C14 SING N N 47 SBY H142 C14 SING N N 48 SBY H143 C14 SING N N 49 SBY H151 C15 SING N N 50 SBY H152 C15 SING N N 51 SBY H153 C15 SING N N 52 SBY H161 C16 SING N N 53 SBY H162 C16 SING N N 54 SBY H171 C17 SING N N 55 SBY H172 C17 SING N N 56 SBY H181 C18 SING N N 57 SBY H182 C18 SING N N 58 # 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 SBY SMILES ACDLabs 10.04 "[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCCCC)C" SBY SMILES_CANONICAL CACTVS 3.352 "CCCCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O" SBY SMILES CACTVS 3.352 "CCCCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O" SBY SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]" SBY SMILES "OpenEye OEToolkits" 1.6.1 "CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]" SBY InChI InChI 1.03 "InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3" SBY InChIKey InChI 1.03 IZWSFJTYBVKZNK-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 SBY "SYSTEMATIC NAME" ACDLabs 10.04 "3-[dodecyl(dimethyl)ammonio]propane-1-sulfonate" SBY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-(dodecyl-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 SBY "Create component" 2009-08-07 EBI SBY "Modify descriptor" 2011-06-04 RCSB #