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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h17H 
HDS InChIKey         InChI                1.02b SSILHZFTFWOUJR-HCKMINDGCU                                                                             
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                                                                            
# 
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" 
# 
