data_C15
# 
_chem_comp.id                                    C15 
_chem_comp.name                                  N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H38 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2002-05-28 
_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                        336.554 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C15 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1GZR 
_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 
C15 C1   C1   C 0 1 N N N 19.989 6.932  31.199 1.149  -7.559 -4.579 C1   C15 1  
C15 C2   C2   C 0 1 N N N 20.058 8.315  30.521 2.076  -6.445 -5.045 C2   C15 2  
C15 C3   C3   C 0 1 N N N 21.456 8.601  29.945 3.451  -6.942 -5.469 C3   C15 3  
C15 C5   C5   C 0 1 N N N 18.890 19.198 38.311 -3.319 3.997  -3.989 C5   C15 4  
C15 C6   C6   C 0 1 N N N 17.595 18.461 38.154 -1.962 3.310  -3.992 C6   C15 5  
C15 C7   C7   C 0 1 N N N 17.443 18.149 36.682 -1.843 2.310  -5.142 C7   C15 6  
C15 C8   C8   C 0 1 N N N 17.548 16.671 36.376 -0.466 1.646  -5.161 C8   C15 7  
C15 N1   N1   N 1 1 N N N 21.661 10.007 29.600 4.329  -5.773 -5.938 N1   C15 8  
C15 C1N  C1N  C 0 1 N N N ?      ?      ?      4.422  -4.758 -4.789 C1N  C15 9  
C15 C2N  C2N  C 0 1 N N N ?      ?      ?      5.740  -6.316 -6.207 C2N  C15 10 
C15 C9   C9   C 0 1 N N N 17.323 16.597 34.885 -0.359 0.621  -6.292 C9   C15 11 
C15 C10  C10  C 0 1 N N N 17.775 15.261 34.339 1.033  -0.014 -6.334 C10  C15 12 
C15 C11  C11  C 0 1 N N N 19.000 15.499 33.480 1.219  -0.997 -7.494 C11  C15 13 
C15 C12  C12  C 0 1 N N N 19.698 14.175 33.254 2.603  -1.651 -7.521 C12  C15 14 
C15 C13  C13  C 0 1 N N N 19.509 13.693 31.829 2.741  -2.600 -8.714 C13  C15 15 
C15 C14  C14  C 0 1 N N N 20.230 12.354 31.655 4.138  -3.216 -8.844 C14  C15 16 
C15 C15  C15  C 0 1 N N N 20.817 12.234 30.256 4.643  -3.988 -7.619 C15  C15 17 
C15 C16  C16  C 0 1 N N N 20.504 10.885 29.618 3.764  -5.143 -7.154 C16  C15 18 
C15 S1   S1   S 0 1 N N N 18.395 6.550  31.973 -0.418 -6.918 -4.075 S1   C15 19 
C15 O1S  O1S  O 0 1 N N N 18.647 5.532  32.948 -1.031 -6.237 -5.200 O1S  C15 20 
C15 O2S  O2S  O 0 1 N N N 17.824 7.671  32.636 -0.264 -6.269 -2.786 O2S  C15 21 
C15 O3S  O3S  O 0 1 N N N 17.322 5.811  30.790 -1.170 -8.349 -3.854 O3S  C15 22 
C15 H1C1 1H1C H 0 0 N N N 20.180 6.170  30.429 1.566  -8.089 -3.718 H1C1 C15 23 
C15 H1C2 2H1C H 0 0 N N N 20.737 6.939  32.006 0.945  -8.280 -5.375 H1C2 C15 24 
C15 H2C1 1H2C H 0 0 N N N 19.326 8.342  29.700 2.207  -5.722 -4.230 H2C1 C15 25 
C15 H2C2 2H2C H 0 0 N N N 19.837 9.080  31.280 1.606  -5.894 -5.870 H2C2 C15 26 
C15 H3C1 1H3C H 0 0 N N N 22.204 8.319  30.701 3.395  -7.655 -6.298 H3C1 C15 27 
C15 H3C2 2H3C H 0 0 N N N 21.555 8.017  29.018 3.974  -7.406 -4.628 H3C2 C15 28 
C15 H5C1 1H5C H 0 0 N N N 19.332 19.379 37.320 -4.127 3.268  -3.876 H5C1 C15 29 
C15 H5C2 2H5C H 0 0 N N N 18.706 20.160 38.811 -3.481 4.548  -4.921 H5C2 C15 30 
C15 H5C3 3H5C H 0 0 N N N 19.583 18.596 38.917 -3.383 4.707  -3.159 H5C3 C15 31 
C15 H6C1 1H6C H 0 0 N N N 17.610 17.532 38.742 -1.818 2.796  -3.035 H6C1 C15 32 
C15 H6C2 2H6C H 0 0 N N N 16.752 19.068 38.516 -1.175 4.069  -4.075 H6C2 C15 33 
C15 H7C1 1H7C H 0 0 N N N 16.453 18.500 36.355 -2.620 1.542  -5.042 H7C1 C15 34 
C15 H7C2 2H7C H 0 0 N N N 18.262 18.656 36.150 -2.017 2.824  -6.095 H7C2 C15 35 
C15 H8C1 1H8C H 0 0 N N N 18.535 16.272 36.654 0.309  2.413  -5.285 H8C1 C15 36 
C15 H8C2 2H8C H 0 0 N N N 16.824 16.068 36.944 -0.282 1.152  -4.200 H8C2 C15 37 
C15 HCN1 1HCN H 0 0 N N N ?      ?      ?      3.810  -3.895 -5.055 HCN1 C15 38 
C15 HCN2 2HCN H 0 0 N N N ?      ?      ?      4.047  -5.242 -3.885 HCN2 C15 39 
C15 HCN3 3HCN H 0 0 N N N ?      ?      ?      5.471  -4.476 -4.676 HCN3 C15 40 
C15 HCN4 4HCN H 0 0 N N N ?      ?      ?      5.697  -6.922 -7.114 HCN4 C15 41 
C15 HCN5 5HCN H 0 0 N N N ?      ?      ?      6.408  -5.462 -6.337 HCN5 C15 42 
C15 HCN6 6HCN H 0 0 N N N ?      ?      ?      6.036  -6.918 -5.346 HCN6 C15 43 
C15 H9C1 1H9C H 0 0 N N N 16.250 16.725 34.677 -1.121 -0.153 -6.146 H9C1 C15 44 
C15 H9C2 2H9C H 0 0 N N N 17.907 17.393 34.400 -0.569 1.109  -7.251 H9C2 C15 45 
C15 H101 1H10 H 0 0 N N N 18.023 14.581 35.167 1.238  -0.523 -5.384 H101 C15 46 
C15 H102 2H10 H 0 0 N N N 16.973 14.801 33.743 1.785  0.778  -6.435 H102 C15 47 
C15 H111 1H11 H 0 0 N N N 18.698 15.930 32.514 1.063  -0.450 -8.432 H111 C15 48 
C15 H112 2H11 H 0 0 N N N 19.681 16.200 33.985 0.444  -1.772 -7.447 H112 C15 49 
C15 H121 1H12 H 0 0 N N N 20.773 14.301 33.448 2.765  -2.207 -6.592 H121 C15 50 
C15 H122 2H12 H 0 0 N N N 19.263 13.429 33.936 3.376  -0.875 -7.578 H122 C15 51 
C15 H131 1H13 H 0 0 N N N 18.436 13.564 31.622 1.985  -3.391 -8.650 H131 C15 52 
C15 H132 2H13 H 0 0 N N N 19.925 14.432 31.129 2.529  -2.048 -9.638 H132 C15 53 
C15 H141 1H14 H 0 0 N N N 21.043 12.286 32.392 4.146  -3.878 -9.719 H141 C15 54 
C15 H142 2H14 H 0 0 N N N 19.505 11.540 31.805 4.857  -2.418 -9.066 H142 C15 55 
C15 H151 1H15 H 0 0 N N N 20.389 13.028 29.626 5.646  -4.371 -7.848 H151 C15 56 
C15 H152 2H15 H 0 0 N N N 21.910 12.328 30.336 4.775  -3.292 -6.782 H152 C15 57 
C15 H161 1H16 H 0 0 N N N 20.176 11.055 28.582 2.767  -4.783 -6.884 H161 C15 58 
C15 H162 2H16 H 0 0 N N N 19.719 10.400 30.216 3.664  -5.928 -7.908 H162 C15 59 
C15 H3S  H3S  H 0 1 N N N 16.465 5.678  31.178 -1.379 -8.848 -4.678 H3S  C15 60 
# 
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 
C15 C1  C2   SING N N 1  
C15 C1  S1   SING N N 2  
C15 C1  H1C1 SING N N 3  
C15 C1  H1C2 SING N N 4  
C15 C2  C3   SING N N 5  
C15 C2  H2C1 SING N N 6  
C15 C2  H2C2 SING N N 7  
C15 C3  N1   SING N N 8  
C15 C3  H3C1 SING N N 9  
C15 C3  H3C2 SING N N 10 
C15 C5  C6   SING N N 11 
C15 C5  H5C1 SING N N 12 
C15 C5  H5C2 SING N N 13 
C15 C5  H5C3 SING N N 14 
C15 C6  C7   SING N N 15 
C15 C6  H6C1 SING N N 16 
C15 C6  H6C2 SING N N 17 
C15 C7  C8   SING N N 18 
C15 C7  H7C1 SING N N 19 
C15 C7  H7C2 SING N N 20 
C15 C8  C9   SING N N 21 
C15 C8  H8C1 SING N N 22 
C15 C8  H8C2 SING N N 23 
C15 N1  C1N  SING N N 24 
C15 N1  C2N  SING N N 25 
C15 N1  C16  SING N N 26 
C15 C1N HCN1 SING N N 27 
C15 C1N HCN2 SING N N 28 
C15 C1N HCN3 SING N N 29 
C15 C2N HCN4 SING N N 30 
C15 C2N HCN5 SING N N 31 
C15 C2N HCN6 SING N N 32 
C15 C9  C10  SING N N 33 
C15 C9  H9C1 SING N N 34 
C15 C9  H9C2 SING N N 35 
C15 C10 C11  SING N N 36 
C15 C10 H101 SING N N 37 
C15 C10 H102 SING N N 38 
C15 C11 C12  SING N N 39 
C15 C11 H111 SING N N 40 
C15 C11 H112 SING N N 41 
C15 C12 C13  SING N N 42 
C15 C12 H121 SING N N 43 
C15 C12 H122 SING N N 44 
C15 C13 C14  SING N N 45 
C15 C13 H131 SING N N 46 
C15 C13 H132 SING N N 47 
C15 C14 C15  SING N N 48 
C15 C14 H141 SING N N 49 
C15 C14 H142 SING N N 50 
C15 C15 C16  SING N N 51 
C15 C15 H151 SING N N 52 
C15 C15 H152 SING N N 53 
C15 C16 H161 SING N N 54 
C15 C16 H162 SING N N 55 
C15 S1  O1S  DOUB N N 56 
C15 S1  O2S  DOUB N N 57 
C15 S1  O3S  SING N N 58 
C15 O3S H3S  SING N N 59 
# 
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 
C15 SMILES           ACDLabs              10.04 O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCC)C                                                                                 
C15 InChI            InChI                1.02b InChI=1/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/p+1/fC17H38NO3S/h19H/q+1 
C15 InChIKey         InChI                1.02b IZWSFJTYBVKZNK-BDNPCEAJCW                                                                                           
C15 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCC[N+](C)(C)CCC[S](O)(=O)=O                                                                               
C15 SMILES           CACTVS               3.341 CCCCCCCCCCCC[N+](C)(C)CCC[S](O)(=O)=O                                                                               
C15 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O                                                                                 
C15 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCC[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 
C15 "SYSTEMATIC NAME" ACDLabs              10.04 N,N-dimethyl-N-(3-sulfopropyl)dodecan-1-aminium 
C15 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dodecyl-dimethyl-(3-sulfopropyl)azanium         
# 
