data_SDS
# 
_chem_comp.id                                    SDS 
_chem_comp.name                                  "DODECYL SULFATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H26 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-06-20 
_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                        266.397 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SDS 
_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        1H0J 
_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 
SDS S    S    S 0 1 N N N 22.198 28.493 33.930 0.101  0.075  -5.920 S    SDS 1  
SDS O1S  O1S  O 0 1 N N N 20.781 28.371 34.320 -0.749 0.527  -6.964 O1S  SDS 2  
SDS O2S  O2S  O 0 1 N N N 22.344 29.604 32.964 -0.778 -0.017 -4.681 O2S  SDS 3  
SDS O3S  O3S  O 0 1 N N N 23.015 28.755 35.134 0.504  -1.341 -6.299 O3S  SDS 4  
SDS O4   O4   O 0 1 N N N 22.640 27.239 33.306 1.296  0.717  -5.498 O4   SDS 5  
SDS C1   C1   C 0 1 N N N 22.157 30.823 33.013 0.092  0.060  -3.550 C1   SDS 6  
SDS C2   C2   C 0 1 N N N 27.995 37.240 27.789 -0.201 -0.052 10.215 C2   SDS 7  
SDS C3   C3   C 0 1 N N N 27.728 37.602 29.222 0.624  0.035  8.930  C3   SDS 8  
SDS C4   C4   C 0 1 N N N 28.843 37.091 30.122 -0.307 -0.047 7.719  C4   SDS 9  
SDS C5   C5   C 0 1 N N N 28.296 37.325 31.538 0.517  0.040  6.434  C5   SDS 10 
SDS C6   C6   C 0 1 N N N 28.593 35.991 32.241 -0.413 -0.042 5.223  C6   SDS 11 
SDS C7   C7   C 0 1 N N N 27.220 35.604 32.834 0.411  0.045  3.937  C7   SDS 12 
SDS C8   C8   C 0 1 N N N 27.043 34.103 32.611 -0.520 -0.037 2.727  C8   SDS 13 
SDS C9   C9   C 0 1 N N N 25.791 33.822 31.789 0.304  0.050  1.441  C9   SDS 14 
SDS C10  C10  C 0 1 N N N 25.258 32.423 32.069 -0.626 -0.032 0.230  C10  SDS 15 
SDS C11  C11  C 0 1 N N N 23.729 32.501 32.042 0.198  0.055  -1.054 C11  SDS 16 
SDS C12  C12  C 0 1 N N N 23.160 31.930 33.335 -0.733 -0.027 -2.265 C12  SDS 17 
SDS H3S  H3S  H 0 1 N N N 23.928 28.834 34.883 1.062  -1.272 -7.086 H3S  SDS 18 
SDS H1C1 1H1C H 0 0 N N N 21.314 30.967 33.729 0.631  1.007  -3.571 H1C1 SDS 19 
SDS H1C2 2H1C H 0 0 N N N 21.717 31.097 32.026 0.804  -0.764 -3.582 H1C2 SDS 20 
SDS H2C1 1H2C H 0 0 N N N 27.178 37.614 27.129 0.462  0.006  11.078 H2C1 SDS 21 
SDS H2C2 2H2C H 0 0 N N N 28.159 36.144 27.663 -0.913 0.772  10.247 H2C2 SDS 22 
SDS H2C3 3H2C H 0 0 N N N 28.996 37.598 27.452 -0.740 -0.999 10.236 H2C3 SDS 23 
SDS H3C1 1H3C H 0 0 N N N 27.565 38.698 29.348 1.163  0.982  8.909  H3C1 SDS 24 
SDS H3C2 2H3C H 0 0 N N N 26.728 37.244 29.559 1.336  -0.789 8.898  H3C2 SDS 25 
SDS H4C1 1H4C H 0 0 N N N 29.159 36.042 29.916 -0.847 -0.994 7.740  H4C1 SDS 26 
SDS H4C2 2H4C H 0 0 N N N 29.840 37.552 29.930 -1.019 0.777  7.751  H4C2 SDS 27 
SDS H5C1 1H5C H 0 0 N N N 28.704 38.226 32.053 1.057  0.987  6.413  H5C1 SDS 28 
SDS H5C2 2H5C H 0 0 N N N 27.229 37.647 31.579 1.229  -0.784 6.402  H5C2 SDS 29 
SDS H6C1 1H6C H 0 0 N N N 29.056 35.213 31.590 -0.953 -0.989 5.244  H6C1 SDS 30 
SDS H6C2 2H6C H 0 0 N N N 29.427 36.028 32.980 -1.125 0.782  5.255  H6C2 SDS 31 
SDS H7C1 1H7C H 0 0 N N N 27.104 35.905 33.901 0.950  0.992  3.916  H7C1 SDS 32 
SDS H7C2 2H7C H 0 0 N N N 26.379 36.210 32.423 1.123  -0.779 3.905  H7C2 SDS 33 
SDS H8C1 1H8C H 0 0 N N N 27.950 33.644 32.152 -1.059 -0.984 2.748  H8C1 SDS 34 
SDS H8C2 2H8C H 0 0 N N N 27.039 33.541 33.574 -1.232 0.787  2.759  H8C2 SDS 35 
SDS H9C1 1H9C H 0 0 N N N 25.009 34.600 31.951 0.844  0.997  1.420  H9C1 SDS 36 
SDS H9C2 2H9C H 0 0 N N N 25.969 33.985 30.700 1.016  -0.774 1.409  H9C2 SDS 37 
SDS H101 1H10 H 0 0 N N N 25.667 31.654 31.373 -1.166 -0.979 0.252  H101 SDS 38 
SDS H102 2H10 H 0 0 N N N 25.655 31.987 33.016 -1.338 0.792  0.262  H102 SDS 39 
SDS H111 1H11 H 0 0 N N N 23.365 33.537 31.845 0.738  1.002  -1.075 H111 SDS 40 
SDS H112 2H11 H 0 0 N N N 23.300 32.005 31.140 0.910  -0.769 -1.086 H112 SDS 41 
SDS H121 1H12 H 0 0 N N N 23.961 31.582 34.028 -1.272 -0.974 -2.244 H121 SDS 42 
SDS H122 2H12 H 0 0 N N N 22.718 32.721 33.984 -1.445 0.797  -2.233 H122 SDS 43 
# 
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 
SDS S   O1S  DOUB N N 1  
SDS S   O2S  SING N N 2  
SDS S   O3S  SING N N 3  
SDS S   O4   DOUB N N 4  
SDS O2S C1   SING N N 5  
SDS O3S H3S  SING N N 6  
SDS C1  C12  SING N N 7  
SDS C1  H1C1 SING N N 8  
SDS C1  H1C2 SING N N 9  
SDS C2  C3   SING N N 10 
SDS C2  H2C1 SING N N 11 
SDS C2  H2C2 SING N N 12 
SDS C2  H2C3 SING N N 13 
SDS C3  C4   SING N N 14 
SDS C3  H3C1 SING N N 15 
SDS C3  H3C2 SING N N 16 
SDS C4  C5   SING N N 17 
SDS C4  H4C1 SING N N 18 
SDS C4  H4C2 SING N N 19 
SDS C5  C6   SING N N 20 
SDS C5  H5C1 SING N N 21 
SDS C5  H5C2 SING N N 22 
SDS C6  C7   SING N N 23 
SDS C6  H6C1 SING N N 24 
SDS C6  H6C2 SING N N 25 
SDS C7  C8   SING N N 26 
SDS C7  H7C1 SING N N 27 
SDS C7  H7C2 SING N N 28 
SDS C8  C9   SING N N 29 
SDS C8  H8C1 SING N N 30 
SDS C8  H8C2 SING N N 31 
SDS C9  C10  SING N N 32 
SDS C9  H9C1 SING N N 33 
SDS C9  H9C2 SING N N 34 
SDS C10 C11  SING N N 35 
SDS C10 H101 SING N N 36 
SDS C10 H102 SING N N 37 
SDS C11 C12  SING N N 38 
SDS C11 H111 SING N N 39 
SDS C11 H112 SING N N 40 
SDS C12 H121 SING N N 41 
SDS C12 H122 SING N N 42 
# 
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 
SDS SMILES           ACDLabs              10.04 O=S(=O)(OCCCCCCCCCCCC)O                                                                      
SDS InChI            InChI                1.02b InChI=1/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/f/h13H 
SDS InChIKey         InChI                1.02b MOTZDAYCYVMXPC-NDKGDYFDCU                                                                    
SDS SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCO[S](O)(=O)=O                                                                    
SDS SMILES           CACTVS               3.341 CCCCCCCCCCCCO[S](O)(=O)=O                                                                    
SDS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCOS(=O)(=O)O                                                                      
SDS SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCOS(=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 
SDS "SYSTEMATIC NAME" ACDLabs              10.04 "dodecyl hydrogen sulfate" 
SDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "dodecyl hydrogen sulfate" 
# 
