data_16A
# 
_chem_comp.id                                    16A 
_chem_comp.name                                  CETYL-TRIMETHYL-AMMONIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H42 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2002-01-04 
_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                        284.543 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     16A 
_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        1KPG 
_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 
16A C1   C1   C 0 1 N N N 40.880 18.716 11.862 11.588  -0.516 -0.006 C1   16A 1  
16A C2   C2   C 0 1 N N N 39.544 18.115 11.419 10.354  0.389  0.004  C2   16A 2  
16A C3   C3   C 0 1 N N N 38.693 19.139 10.651 9.090   -0.472 -0.005 C3   16A 3  
16A C4   C4   C 0 1 N N N 37.325 18.633 10.173 7.856   0.433  0.005  C4   16A 4  
16A C5   C5   C 0 1 N N N 36.567 19.727 9.399  6.592   -0.428 -0.005 C5   16A 5  
16A C6   C6   C 0 1 N N N 35.169 19.342 8.872  5.358   0.478  0.005  C6   16A 6  
16A C7   C7   C 0 1 N N N 34.959 18.046 8.041  4.094   -0.383 -0.004 C7   16A 7  
16A C8   C8   C 0 1 N N N 34.040 16.897 8.525  2.860   0.522  0.006  C8   16A 8  
16A C9   C9   C 0 1 N N N 33.021 17.123 9.669  1.595   -0.339 -0.004 C9   16A 9  
16A C10  C10  C 0 1 N N N 33.534 16.741 11.054 0.362   0.566  0.006  C10  16A 10 
16A C11  C11  C 0 1 N N N 33.390 15.273 11.533 -0.903  -0.295 -0.003 C11  16A 11 
16A C12  C12  C 0 1 N N N 34.582 14.533 12.190 -2.136  0.610  0.007  C12  16A 12 
16A C13  C13  C 0 1 N N N 35.528 15.365 13.087 -3.401  -0.251 -0.003 C13  16A 13 
16A C14  C14  C 0 1 N N N 36.674 14.557 13.701 -4.634  0.655  0.007  C14  16A 14 
16A C15  C15  C 0 1 N N N 37.654 15.545 14.362 -5.899  -0.206 -0.002 C15  16A 15 
16A C16  C16  C 0 1 N N N 38.877 14.781 14.920 -7.132  0.699  0.008  C16  16A 16 
16A N1   N1   N 1 1 N N N 39.993 15.399 15.630 -8.346  -0.128 -0.001 N1   16A 17 
16A C17  C17  C 0 1 N N N 40.933 14.251 15.906 -8.362  -0.989 1.189  C17  16A 18 
16A C18  C18  C 0 1 N N N 40.769 16.431 14.829 -9.531  0.742  0.008  C18  16A 19 
16A C19  C19  C 0 1 N N N 39.560 15.927 16.982 -8.362  -0.963 -1.210 C19  16A 20 
16A H11  1H1  H 0 1 N N N 41.497 17.973 12.419 12.489  0.097  0.001  H11  16A 21 
16A H12  2H1  H 0 1 N N N 41.439 19.146 10.999 11.577  -1.155 0.877  H12  16A 22 
16A H13  3H1  H 0 1 N N N 40.731 19.649 12.454 11.577  -1.136 -0.902 H13  16A 23 
16A H21  1H2  H 0 1 N N N 39.692 17.182 10.826 10.366  1.008  0.901  H21  16A 24 
16A H22  2H2  H 0 1 N N N 38.984 17.684 12.281 10.366  1.028  -0.879 H22  16A 25 
16A H31  1H3  H 0 1 N N N 38.566 20.064 11.260 9.079   -1.092 -0.902 H31  16A 26 
16A H32  2H3  H 0 1 N N N 39.271 19.547 9.789  9.079   -1.111 0.878  H32  16A 27 
16A H41  1H4  H 0 1 N N N 37.420 17.697 9.573  7.867   1.053  0.901  H41  16A 28 
16A H42  2H4  H 0 1 N N N 36.717 18.232 11.018 7.867   1.072  -0.878 H42  16A 29 
16A H51  1H5  H 0 1 N N N 36.494 20.649 10.021 6.580   -1.047 -0.901 H51  16A 30 
16A H52  2H5  H 0 1 N N N 37.197 20.100 8.558  6.580   -1.067 0.878  H52  16A 31 
16A H61  1H6  H 0 1 N N N 34.466 19.316 9.737  5.369   1.097  0.902  H61  16A 32 
16A H62  2H6  H 0 1 N N N 34.772 20.200 8.281  5.369   1.116  -0.878 H62  16A 33 
16A H71  1H7  H 0 1 N N N 34.617 18.347 7.023  4.082   -1.003 -0.901 H71  16A 34 
16A H72  2H7  H 0 1 N N N 35.964 17.611 7.831  4.082   -1.022 0.879  H72  16A 35 
16A H81  1H8  H 0 1 N N N 33.487 16.498 7.642  2.871   1.141  0.902  H81  16A 36 
16A H82  2H8  H 0 1 N N N 34.684 16.029 8.800  2.871   1.161  -0.877 H82  16A 37 
16A H91  1H9  H 0 1 N N N 32.659 18.177 9.665  1.584   -0.959 -0.900 H91  16A 38 
16A H92  2H9  H 0 1 N N N 32.065 16.593 9.448  1.584   -0.978 0.879  H92  16A 39 
16A H101 1H10 H 0 0 N N N 34.604 17.041 11.134 0.373   1.186  0.903  H101 16A 40 
16A H102 2H10 H 0 0 N N N 33.061 17.412 11.808 0.373   1.205  -0.877 H102 16A 41 
16A H111 1H11 H 0 0 N N N 32.520 15.218 12.228 -0.914  -0.914 -0.900 H111 16A 42 
16A H112 2H11 H 0 0 N N N 33.031 14.660 10.673 -0.914  -0.934 0.880  H112 16A 43 
16A H121 1H12 H 0 0 N N N 34.201 13.657 12.766 -2.125  1.230  0.903  H121 16A 44 
16A H122 2H12 H 0 0 N N N 35.178 14.019 11.400 -2.125  1.249  -0.876 H122 16A 45 
16A H131 1H13 H 0 0 N N N 35.924 16.244 12.528 -3.412  -0.870 -0.900 H131 16A 46 
16A H132 2H13 H 0 0 N N N 34.950 15.892 13.882 -3.412  -0.889 0.880  H132 16A 47 
16A H141 1H14 H 0 0 N N N 36.317 13.768 14.404 -4.623  1.274  0.904  H141 16A 48 
16A H142 2H14 H 0 0 N N N 37.171 13.885 12.963 -4.623  1.294  -0.876 H142 16A 49 
16A H151 1H15 H 0 0 N N N 37.953 16.364 13.667 -5.910  -0.826 -0.899 H151 16A 50 
16A H152 2H15 H 0 0 N N N 37.157 16.167 15.142 -5.910  -0.845 0.881  H152 16A 51 
16A H161 1H16 H 0 0 N N N 38.479 13.976 15.582 -7.121  1.319  0.904  H161 16A 52 
16A H162 2H16 H 0 0 N N N 39.314 14.207 14.069 -7.121  1.338  -0.875 H162 16A 53 
16A H171 1H17 H 0 0 N N N 41.785 14.723 16.448 -8.350  -0.369 2.086  H171 16A 54 
16A H172 2H17 H 0 0 N N N 40.464 13.395 16.445 -9.263  -1.602 1.182  H172 16A 55 
16A H173 3H17 H 0 0 N N N 41.230 13.674 14.999 -7.483  -1.634 1.182  H173 16A 56 
16A H181 1H18 H 0 0 N N N 41.621 16.903 15.371 -9.520  1.380  -0.875 H181 16A 57 
16A H182 2H18 H 0 0 N N N 41.121 15.987 13.868 -10.432 0.128  0.001  H182 16A 58 
16A H183 3H18 H 0 0 N N N 40.078 17.215 14.439 -9.520  1.361  0.905  H183 16A 59 
16A H191 1H19 H 0 0 N N N 40.412 16.399 17.524 -7.483  -1.607 -1.217 H191 16A 60 
16A H192 2H19 H 0 0 N N N 38.695 16.625 16.890 -9.263  -1.576 -1.217 H192 16A 61 
16A H193 3H19 H 0 0 N N N 39.074 15.132 17.595 -8.350  -0.324 -2.093 H193 16A 62 
# 
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 
16A C1  C2   SING N N 1  
16A C1  H11  SING N N 2  
16A C1  H12  SING N N 3  
16A C1  H13  SING N N 4  
16A C2  C3   SING N N 5  
16A C2  H21  SING N N 6  
16A C2  H22  SING N N 7  
16A C3  C4   SING N N 8  
16A C3  H31  SING N N 9  
16A C3  H32  SING N N 10 
16A C4  C5   SING N N 11 
16A C4  H41  SING N N 12 
16A C4  H42  SING N N 13 
16A C5  C6   SING N N 14 
16A C5  H51  SING N N 15 
16A C5  H52  SING N N 16 
16A C6  C7   SING N N 17 
16A C6  H61  SING N N 18 
16A C6  H62  SING N N 19 
16A C7  C8   SING N N 20 
16A C7  H71  SING N N 21 
16A C7  H72  SING N N 22 
16A C8  C9   SING N N 23 
16A C8  H81  SING N N 24 
16A C8  H82  SING N N 25 
16A C9  C10  SING N N 26 
16A C9  H91  SING N N 27 
16A C9  H92  SING N N 28 
16A C10 C11  SING N N 29 
16A C10 H101 SING N N 30 
16A C10 H102 SING N N 31 
16A C11 C12  SING N N 32 
16A C11 H111 SING N N 33 
16A C11 H112 SING N N 34 
16A C12 C13  SING N N 35 
16A C12 H121 SING N N 36 
16A C12 H122 SING N N 37 
16A C13 C14  SING N N 38 
16A C13 H131 SING N N 39 
16A C13 H132 SING N N 40 
16A C14 C15  SING N N 41 
16A C14 H141 SING N N 42 
16A C14 H142 SING N N 43 
16A C15 C16  SING N N 44 
16A C15 H151 SING N N 45 
16A C15 H152 SING N N 46 
16A C16 N1   SING N N 47 
16A C16 H161 SING N N 48 
16A C16 H162 SING N N 49 
16A N1  C17  SING N N 50 
16A N1  C18  SING N N 51 
16A N1  C19  SING N N 52 
16A C17 H171 SING N N 53 
16A C17 H172 SING N N 54 
16A C17 H173 SING N N 55 
16A C18 H181 SING N N 56 
16A C18 H182 SING N N 57 
16A C18 H183 SING N N 58 
16A C19 H191 SING N N 59 
16A C19 H192 SING N N 60 
16A C19 H193 SING N N 61 
# 
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 
16A SMILES           ACDLabs              10.04 C(CCCC[N+](C)(C)C)CCCCCCCCCCC                                                         
16A InChI            InChI                1.02b InChI=1/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 
16A InChIKey         InChI                1.02b RLGQACBPNDBWTB-UHFFFAOYAA                                                             
16A SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCCCCC[N+](C)(C)C                                                           
16A SMILES           CACTVS               3.341 CCCCCCCCCCCCCCCC[N+](C)(C)C                                                           
16A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC[N+](C)(C)C                                                           
16A SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCCCCC[N+](C)(C)C                                                           
# 
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 
16A "SYSTEMATIC NAME" ACDLabs              10.04 N,N,N-trimethylhexadecan-1-aminium 
16A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hexadecyl-trimethyl-azanium        
# 
