data_X13
# 
_chem_comp.id                                    X13 
_chem_comp.name                                  "N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H38 N O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2009-06-25 
_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                        352.619 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X13 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2WLS 
_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 
X13 C4   C4   C 0 1 N N N 14.075 -13.759 -37.807 6.080   1.464  -0.239 C4   X13 1  
X13 C5   C5   C 0 1 N N N 14.103 -12.274 -38.183 4.870   0.781  0.401  C5   X13 2  
X13 C6   C6   C 0 1 N N N 12.824 -11.539 -37.785 3.591   1.256  -0.291 C6   X13 3  
X13 C7   C7   C 0 1 N N N 13.159 -10.270 -37.006 2.381   0.573  0.349  C7   X13 4  
X13 C8   C8   C 0 1 N N N 11.959 -9.346  -36.806 1.102   1.048  -0.343 C8   X13 5  
X13 C9   C9   C 0 1 N N N 12.295 -8.244  -35.801 -0.109  0.365  0.297  C9   X13 6  
X13 C10  C10  C 0 1 N N N 11.054 -7.462  -35.368 -1.388  0.841  -0.395 C10  X13 7  
X13 C11  C11  C 0 1 N N N 11.000 -6.109  -36.067 -2.598  0.157  0.245  C11  X13 8  
X13 C12  C12  C 0 1 N N N 9.669  -5.397  -35.866 -3.877  0.633  -0.447 C12  X13 9  
X13 C13  C13  C 0 1 N N N 9.647  -4.146  -36.742 -5.087  -0.050 0.193  C13  X13 10 
X13 C14  C14  C 0 1 N N N 8.277  -3.475  -36.692 -6.366  0.425  -0.498 C14  X13 11 
X13 C15  C15  C 0 1 N N N 7.949  -2.784  -38.012 -7.577  -0.258 0.142  C15  X13 12 
X13 C16  C16  C 0 1 N N N 6.868  -1.726  -37.833 -8.856  0.218  -0.550 C16  X13 13 
X13 N1   N1   N 1 1 N N N 5.519  -2.187  -38.213 -10.018 -0.438 0.064  N1   X13 14 
X13 C19  C19  C 0 1 N N N 5.470  -2.401  -39.663 -9.893  -1.895 -0.084 C19  X13 15 
X13 S18  S18  S 0 1 N N N 15.561 -14.564 -38.326 7.597   0.900  0.581  S18  X13 16 
X13 S19  S19  S 0 1 N N N ?      ?       ?       7.754   -1.050 -0.031 S19  X13 17 
X13 O1   O1   O 0 1 N N N ?      ?       ?       8.775   -1.595 0.794  O1   X13 18 
X13 O2   O2   O 0 1 N N N ?      ?       ?       6.423   -1.544 0.027  O2   X13 19 
X13 C20  C20  C 0 1 N N N ?      ?       ?       8.318   -0.940 -1.752 C20  X13 20 
X13 C17  C17  C 0 1 N N N 4.540  -1.144  -37.867 -10.076 -0.095 1.491  C17  X13 21 
X13 C18  C18  C 0 1 N N N 5.153  -3.425  -37.500 -11.246 0.018  -0.600 C18  X13 22 
X13 H41C H41C H 0 0 N N N 13.979 -13.851 -36.715 6.123   1.209  -1.298 H41C X13 23 
X13 H42C H42C H 0 0 N N N 13.220 -14.235 -38.310 5.988   2.544  -0.129 H42C X13 24 
X13 H51C H51C H 0 0 N N N 14.950 -11.801 -37.665 4.962   -0.300 0.291  H51C X13 25 
X13 H52C H52C H 0 0 N N N 14.198 -12.209 -39.277 4.827   1.036  1.460  H52C X13 26 
X13 H61C H61C H 0 0 N N N 12.266 -11.268 -38.693 3.498   2.337  -0.181 H61C X13 27 
X13 H62C H62C H 0 0 N N N 12.217 -12.199 -37.148 3.634   1.001  -1.350 H62C X13 28 
X13 H71C H71C H 0 0 N N N 13.534 -10.565 -36.015 2.473   -0.507 0.239  H71C X13 29 
X13 H72C H72C H 0 0 N N N 13.905 -9.714  -37.592 2.337   0.828  1.408  H72C X13 30 
X13 H81C H81C H 0 0 N N N 11.693 -8.887  -37.769 1.009   2.129  -0.233 H81C X13 31 
X13 H82C H82C H 0 0 N N N 11.115 -9.936  -36.420 1.145   0.794  -1.402 H82C X13 32 
X13 H91C H91C H 0 0 N N N 12.747 -8.707  -34.911 -0.016  -0.715 0.187  H91C X13 33 
X13 H92C H92C H 0 0 N N N 12.988 -7.541  -36.286 -0.152  0.620  1.356  H92C X13 34 
X13 H101 H101 H 0 0 N N N 10.155 -8.039  -35.632 -1.480  1.921  -0.285 H101 X13 35 
X13 H102 H102 H 0 0 N N N 11.099 -7.298  -34.281 -1.344  0.586  -1.454 H102 X13 36 
X13 H111 H111 H 0 0 N N N 11.799 -5.474  -35.657 -2.506  -0.923 0.135  H111 X13 37 
X13 H112 H112 H 0 0 N N N 11.125 -6.285  -37.146 -2.641  0.412  1.304  H112 X13 38 
X13 H121 H121 H 0 0 N N N 8.843  -6.065  -36.152 -3.970  1.714  -0.336 H121 X13 39 
X13 H122 H122 H 0 0 N N N 9.550  -5.117  -34.809 -3.834  0.378  -1.505 H122 X13 40 
X13 H131 H131 H 0 0 N N N 10.407 -3.439  -36.377 -4.995  -1.131 0.083  H131 X13 41 
X13 H132 H132 H 0 0 N N N 9.860  -4.438  -37.781 -5.131  0.205  1.252  H132 X13 42 
X13 H141 H141 H 0 0 N N N 7.513  -4.241  -36.492 -6.459  1.506  -0.388 H141 X13 43 
X13 H142 H142 H 0 0 N N N 8.290  -2.716  -35.896 -6.323  0.170  -1.557 H142 X13 44 
X13 H151 H151 H 0 0 N N N 8.859  -2.300  -38.395 -7.484  -1.338 0.031  H151 X13 45 
X13 H152 H152 H 0 0 N N N 7.579  -3.542  -38.718 -7.620  -0.003 1.201  H152 X13 46 
X13 H161 H161 H 0 0 N N N 6.844  -1.438  -36.772 -8.948  1.298  -0.440 H161 X13 47 
X13 H162 H162 H 0 0 N N N 7.123  -0.887  -38.497 -8.812  -0.037 -1.609 H162 X13 48 
X13 H171 H171 H 0 0 N N N 4.296  -1.210  -36.797 -10.168 0.985  1.602  H171 X13 49 
X13 H172 H172 H 0 0 N N N 4.967  -0.154  -38.085 -10.938 -0.582 1.947  H172 X13 50 
X13 H173 H173 H 0 0 N N N 3.626  -1.288  -38.461 -9.165  -0.434 1.984  H173 X13 51 
X13 H181 H181 H 0 0 N N N 5.062  -4.251  -38.221 -11.202 -0.237 -1.659 H181 X13 52 
X13 H182 H182 H 0 0 N N N 5.932  -3.667  -36.762 -12.108 -0.469 -0.144 H182 X13 53 
X13 H183 H183 H 0 0 N N N 4.192  -3.281  -36.985 -11.338 1.099  -0.490 H183 X13 54 
X13 H191 H191 H 0 0 N N N 5.458  -1.429  -40.177 -8.982  -2.233 0.409  H191 X13 55 
X13 H192 H192 H 0 0 N N N 6.355  -2.972  -39.979 -10.755 -2.381 0.372  H192 X13 56 
X13 H193 H193 H 0 0 N N N 4.560  -2.963  -39.920 -9.850  -2.149 -1.143 H193 X13 57 
X13 H201 H201 H 0 0 N N N ?      ?       ?       9.277   -0.424 -1.788 H201 X13 58 
X13 H202 H202 H 0 0 N N N ?      ?       ?       8.430   -1.944 -2.162 H202 X13 59 
X13 H203 H203 H 0 0 N N N ?      ?       ?       7.585   -0.387 -2.339 H203 X13 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 
X13 C4  C5   SING N N 1  
X13 C4  S18  SING N N 2  
X13 C5  C6   SING N N 3  
X13 C6  C7   SING N N 4  
X13 C7  C8   SING N N 5  
X13 C8  C9   SING N N 6  
X13 C9  C10  SING N N 7  
X13 C10 C11  SING N N 8  
X13 C11 C12  SING N N 9  
X13 C12 C13  SING N N 10 
X13 C13 C14  SING N N 11 
X13 C14 C15  SING N N 12 
X13 C15 C16  SING N N 13 
X13 C16 N1   SING N N 14 
X13 N1  C17  SING N N 15 
X13 N1  C18  SING N N 16 
X13 N1  C19  SING N N 17 
X13 C4  H41C SING N N 18 
X13 C4  H42C SING N N 19 
X13 C5  H51C SING N N 20 
X13 C5  H52C SING N N 21 
X13 C6  H61C SING N N 22 
X13 C6  H62C SING N N 23 
X13 C7  H71C SING N N 24 
X13 C7  H72C SING N N 25 
X13 C8  H81C SING N N 26 
X13 C8  H82C SING N N 27 
X13 C9  H91C SING N N 28 
X13 C9  H92C SING N N 29 
X13 C10 H101 SING N N 30 
X13 C10 H102 SING N N 31 
X13 C11 H111 SING N N 32 
X13 C11 H112 SING N N 33 
X13 C12 H121 SING N N 34 
X13 C12 H122 SING N N 35 
X13 C13 H131 SING N N 36 
X13 C13 H132 SING N N 37 
X13 C14 H141 SING N N 38 
X13 C14 H142 SING N N 39 
X13 C15 H151 SING N N 40 
X13 C15 H152 SING N N 41 
X13 C16 H161 SING N N 42 
X13 C16 H162 SING N N 43 
X13 C17 H171 SING N N 44 
X13 C17 H172 SING N N 45 
X13 C17 H173 SING N N 46 
X13 C18 H181 SING N N 47 
X13 C18 H182 SING N N 48 
X13 C18 H183 SING N N 49 
X13 C19 H191 SING N N 50 
X13 C19 H192 SING N N 51 
X13 C19 H193 SING N N 52 
X13 S18 S19  SING N N 53 
X13 S19 O1   DOUB N N 54 
X13 S19 O2   DOUB N N 55 
X13 C20 S19  SING N N 56 
X13 C20 H201 SING N N 57 
X13 C20 H202 SING N N 58 
X13 C20 H203 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 
X13 SMILES           ACDLabs              10.04 "O=S(=O)(SCCCCCCCCCCCCC[N+](C)(C)C)C"                                                              
X13 SMILES_CANONICAL CACTVS               3.352 "C[N+](C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O"                                                            
X13 SMILES           CACTVS               3.352 "C[N+](C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O"                                                            
X13 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[N+](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C"                                                              
X13 SMILES           "OpenEye OEToolkits" 1.6.1 "C[N+](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C"                                                              
X13 InChI            InChI                1.03  "InChI=1S/C17H38NO2S2/c1-18(2,3)16-14-12-10-8-6-5-7-9-11-13-15-17-21-22(4,19)20/h5-17H2,1-4H3/q+1" 
X13 InChIKey         InChI                1.03  HCQJSWUFRMNETG-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 
X13 "SYSTEMATIC NAME" ACDLabs              10.04 "N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium" 
X13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "trimethyl-(13-methylsulfonylsulfanyltridecyl)azanium"            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
X13 "Create component"  2009-06-25 EBI  
X13 "Modify descriptor" 2011-06-04 RCSB 
# 
