data_HDS # _chem_comp.id HDS _chem_comp.name "1-HEXADECANOSULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H34 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _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 ? _chem_comp.formula_weight 306.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HDS _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 1LPP _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 HDS C1 C1 C 0 1 N N N 65.173 54.991 -16.080 0.769 0.008 -6.433 C1 HDS 1 HDS C2 C2 C 0 1 N N N 65.229 55.869 -17.332 -0.143 -0.001 -5.205 C2 HDS 2 HDS C3 C3 C 0 1 N N N 64.217 56.994 -17.207 0.709 0.007 -3.935 C3 HDS 3 HDS C4 C4 C 0 1 N N N 63.957 57.675 -18.524 -0.202 -0.002 -2.707 C4 HDS 4 HDS C5 C5 C 0 1 N N N 62.916 58.768 -18.375 0.650 0.007 -1.437 C5 HDS 5 HDS C6 C6 C 0 1 N N N 62.722 59.524 -19.678 -0.262 -0.002 -0.209 C6 HDS 6 HDS C7 C7 C 0 1 N N N 61.693 60.633 -19.528 0.591 0.006 1.060 C7 HDS 7 HDS C8 C8 C 0 1 N N N 60.277 60.107 -19.341 -0.321 -0.003 2.288 C8 HDS 8 HDS C9 C9 C 0 1 N N N 59.290 61.278 -19.337 0.532 0.005 3.558 C9 HDS 9 HDS C10 C10 C 0 1 N N N 57.834 60.817 -19.290 -0.380 -0.004 4.786 C10 HDS 10 HDS C11 C11 C 0 1 N N N 57.383 60.412 -17.907 0.473 0.005 6.055 C11 HDS 11 HDS C12 C12 C 0 1 N N N 57.243 61.630 -17.000 -0.439 -0.004 7.283 C12 HDS 12 HDS C13 C13 C 0 1 N N N 56.660 61.241 -15.653 0.413 0.004 8.553 C13 HDS 13 HDS C14 C14 C 0 1 N N N 56.436 62.448 -14.749 -0.498 -0.005 9.781 C14 HDS 14 HDS C15 C15 C 0 1 N N N 55.789 62.043 -13.428 0.354 0.003 11.051 C15 HDS 15 HDS C16 C16 C 0 1 N N N 54.282 61.861 -13.626 -0.557 -0.006 12.279 C16 HDS 16 HDS S1 S1 S 0 1 N N N 66.378 53.635 -16.196 -0.242 -0.002 -7.938 S1 HDS 17 HDS O1S O1S O 0 1 N N N 66.252 52.819 -15.047 -0.891 -1.253 -8.124 O1S HDS 18 HDS O2S O2S O 0 1 N N N 67.656 54.161 -16.436 -0.918 1.233 -8.124 O2S HDS 19 HDS O3S O3S O 0 1 N Y N 65.953 52.857 -17.396 0.793 0.008 -9.053 O3S HDS 20 HDS H11 1H1 H 0 1 N N N 65.310 55.588 -15.148 1.388 0.905 -6.418 H11 HDS 21 HDS H12 2H1 H 0 1 N N N 64.142 54.613 -15.885 1.407 -0.874 -6.418 H12 HDS 22 HDS H21 1H2 H 0 1 N N N 66.257 56.248 -17.535 -0.763 -0.898 -5.220 H21 HDS 23 HDS H22 2H2 H 0 1 N N N 65.089 55.278 -18.267 -0.782 0.881 -5.220 H22 HDS 24 HDS H31 1H3 H 0 1 N N N 63.268 56.633 -16.745 1.329 0.904 -3.920 H31 HDS 25 HDS H32 2H3 H 0 1 N N N 64.525 57.728 -16.427 1.348 -0.875 -3.920 H32 HDS 26 HDS H41 1H4 H 0 1 N N N 64.898 58.062 -18.979 -0.822 -0.899 -2.722 H41 HDS 27 HDS H42 2H4 H 0 1 N N N 63.674 56.943 -19.316 -0.841 0.880 -2.722 H42 HDS 28 HDS H51 1H5 H 0 1 N N N 61.951 58.364 -17.987 1.270 0.903 -1.422 H51 HDS 29 HDS H52 2H5 H 0 1 N N N 63.163 59.457 -17.534 1.289 -0.876 -1.422 H52 HDS 30 HDS H61 1H6 H 0 1 N N N 63.689 59.914 -20.071 -0.881 -0.899 -0.224 H61 HDS 31 HDS H62 2H6 H 0 1 N N N 62.461 58.835 -20.515 -0.900 0.880 -0.224 H62 HDS 32 HDS H71 1H7 H 0 1 N N N 61.972 61.326 -18.701 1.210 0.903 1.075 H71 HDS 33 HDS H72 2H7 H 0 1 N N N 61.744 61.342 -20.386 1.230 -0.876 1.075 H72 HDS 34 HDS H81 1H8 H 0 1 N N N 60.011 59.335 -20.101 -0.940 -0.900 2.273 H81 HDS 35 HDS H82 2H8 H 0 1 N N N 60.181 59.473 -18.428 -0.959 0.879 2.273 H82 HDS 36 HDS H91 1H9 H 0 1 N N N 59.513 61.987 -18.506 1.151 0.902 3.573 H91 HDS 37 HDS H92 2H9 H 0 1 N N N 59.468 61.955 -20.204 1.171 -0.877 3.573 H92 HDS 38 HDS H101 1H10 H 0 0 N N N 57.157 61.594 -19.716 -0.999 -0.900 4.771 H101 HDS 39 HDS H102 2H10 H 0 0 N N N 57.654 59.995 -20.022 -1.019 0.878 4.771 H102 HDS 40 HDS H111 1H11 H 0 0 N N N 56.443 59.813 -17.939 1.092 0.901 6.070 H111 HDS 41 HDS H112 2H11 H 0 0 N N N 58.057 59.643 -17.462 1.111 -0.877 6.070 H112 HDS 42 HDS H121 1H12 H 0 0 N N N 58.210 62.172 -16.888 -1.059 -0.901 7.268 H121 HDS 43 HDS H122 2H12 H 0 0 N N N 56.650 62.439 -17.486 -1.078 0.878 7.268 H122 HDS 44 HDS H131 1H13 H 0 0 N N N 55.722 60.650 -15.775 1.033 0.901 8.568 H131 HDS 45 HDS H132 2H13 H 0 0 N N N 57.290 60.471 -15.148 1.052 -0.878 8.568 H132 HDS 46 HDS H141 1H14 H 0 0 N N N 57.381 63.015 -14.583 -1.118 -0.902 9.766 H141 HDS 47 HDS H142 2H14 H 0 0 N N N 55.847 63.241 -15.265 -1.137 0.877 9.766 H142 HDS 48 HDS H151 1H15 H 0 0 N N N 56.266 61.137 -12.986 0.974 0.900 11.066 H151 HDS 49 HDS H152 2H15 H 0 0 N N N 56.021 62.762 -12.608 0.993 -0.879 11.066 H152 HDS 50 HDS H161 1H16 H 0 0 N N N 53.809 61.565 -12.660 0.050 0.000 13.184 H161 HDS 51 HDS H162 2H16 H 0 0 N N N 53.804 62.766 -14.067 -1.196 0.877 12.264 H162 HDS 52 HDS H163 3H16 H 0 0 N N N 54.050 61.141 -14.445 -1.177 -0.902 12.264 H163 HDS 53 HDS HOS3 3HOS H 0 0 N N N 66.582 52.148 -17.456 0.306 0.003 -9.888 HOS3 HDS 54 # 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 HDS C1 C2 SING N N 1 HDS C1 S1 SING N N 2 HDS C1 H11 SING N N 3 HDS C1 H12 SING N N 4 HDS C2 C3 SING N N 5 HDS C2 H21 SING N N 6 HDS C2 H22 SING N N 7 HDS C3 C4 SING N N 8 HDS C3 H31 SING N N 9 HDS C3 H32 SING N N 10 HDS C4 C5 SING N N 11 HDS C4 H41 SING N N 12 HDS C4 H42 SING N N 13 HDS C5 C6 SING N N 14 HDS C5 H51 SING N N 15 HDS C5 H52 SING N N 16 HDS C6 C7 SING N N 17 HDS C6 H61 SING N N 18 HDS C6 H62 SING N N 19 HDS C7 C8 SING N N 20 HDS C7 H71 SING N N 21 HDS C7 H72 SING N N 22 HDS C8 C9 SING N N 23 HDS C8 H81 SING N N 24 HDS C8 H82 SING N N 25 HDS C9 C10 SING N N 26 HDS C9 H91 SING N N 27 HDS C9 H92 SING N N 28 HDS C10 C11 SING N N 29 HDS C10 H101 SING N N 30 HDS C10 H102 SING N N 31 HDS C11 C12 SING N N 32 HDS C11 H111 SING N N 33 HDS C11 H112 SING N N 34 HDS C12 C13 SING N N 35 HDS C12 H121 SING N N 36 HDS C12 H122 SING N N 37 HDS C13 C14 SING N N 38 HDS C13 H131 SING N N 39 HDS C13 H132 SING N N 40 HDS C14 C15 SING N N 41 HDS C14 H141 SING N N 42 HDS C14 H142 SING N N 43 HDS C15 C16 SING N N 44 HDS C15 H151 SING N N 45 HDS C15 H152 SING N N 46 HDS C16 H161 SING N N 47 HDS C16 H162 SING N N 48 HDS C16 H163 SING N N 49 HDS S1 O1S DOUB N N 50 HDS S1 O2S DOUB N N 51 HDS S1 O3S SING N N 52 HDS O3S HOS3 SING N N 53 # 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 HDS SMILES ACDLabs 10.04 "O=S(=O)(O)CCCCCCCCCCCCCCCC" HDS SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCCCC[S](O)(=O)=O" HDS SMILES CACTVS 3.341 "CCCCCCCCCCCCCCCC[S](O)(=O)=O" HDS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCS(=O)(=O)O" HDS SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCCCCS(=O)(=O)O" HDS InChI InChI 1.03 "InChI=1S/C16H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3,(H,17,18,19)" HDS InChIKey InChI 1.03 SSILHZFTFWOUJR-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 HDS "SYSTEMATIC NAME" ACDLabs 10.04 "hexadecane-1-sulfonic acid" HDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "hexadecane-1-sulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HDS "Create component" 1999-07-08 RCSB HDS "Modify descriptor" 2011-06-04 RCSB #