data_10A
# 
_chem_comp.id                                    10A 
_chem_comp.name                                  DIDECYL-DIMETHYL-AMMONIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H48 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                        326.623 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     10A 
_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        1KPH 
_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 
10A C1   C1   C 0 1 N N N -5.942 20.268 144.481 12.443  -0.306 -0.003 C1   10A 1  
10A C2   C2   C 0 1 N N N -5.522 21.579 143.807 11.193  0.577  0.006  C2   10A 2  
10A C3   C3   C 0 1 N N N -4.510 21.296 142.691 9.944   -0.306 -0.003 C3   10A 3  
10A C4   C4   C 0 1 N N N -3.985 22.528 141.939 8.695   0.577  0.006  C4   10A 4  
10A C5   C5   C 0 1 N N N -2.991 22.023 140.883 7.446   -0.306 -0.003 C5   10A 5  
10A C6   C6   C 0 1 N N N -2.290 23.110 140.054 6.196   0.577  0.006  C6   10A 6  
10A C7   C7   C 0 1 N N N -1.333 22.344 139.127 4.947   -0.306 -0.003 C7   10A 7  
10A C8   C8   C 0 1 N N N -0.389 23.220 138.299 3.698   0.577  0.006  C8   10A 8  
10A C9   C9   C 0 1 N N N 0.537  22.286 137.490 2.449   -0.306 -0.003 C9   10A 9  
10A C10  C10  C 0 1 N N N 1.640  23.095 136.808 1.199   0.577  0.006  C10  10A 10 
10A N1   N1   N 1 1 N N N 2.843  22.431 136.118 0.000   -0.271 -0.003 N1   10A 11 
10A C11  C11  C 0 1 N N N 3.743  23.563 135.666 0.000   -1.106 -1.212 C11  10A 12 
10A C12  C12  C 0 1 N N N 2.425  21.688 134.874 0.000   -1.132 1.187  C12  10A 13 
10A C13  C13  C 0 1 N N N 3.650  21.426 136.955 -1.199  0.577  0.006  C13  10A 14 
10A C14  C14  C 0 1 N N N 4.284  21.791 138.334 -2.449  -0.306 -0.003 C14  10A 15 
10A C15  C15  C 0 1 N N N 4.749  20.607 139.216 -3.698  0.577  0.006  C15  10A 16 
10A C16  C16  C 0 1 N N N 3.703  19.582 139.714 -4.947  -0.306 -0.003 C16  10A 17 
10A C17  C17  C 0 1 N N N 2.666  20.179 140.685 -6.196  0.577  0.006  C17  10A 18 
10A C18  C18  C 0 1 N N N 1.655  19.143 141.194 -7.446  -0.306 -0.003 C18  10A 19 
10A C19  C19  C 0 1 N N N 0.661  19.798 142.163 -8.695  0.577  0.006  C19  10A 20 
10A C20  C20  C 0 1 N N N -0.307 18.731 142.699 -9.944  -0.306 -0.003 C20  10A 21 
10A C21  C21  C 0 1 N N N -1.297 19.325 143.704 -11.193 0.577  0.006  C21  10A 22 
10A C22  C22  C 0 1 N N N -2.206 18.205 144.211 -12.443 -0.306 -0.003 C22  10A 23 
10A H11  1H1  H 0 1 N N N -6.678 20.473 145.292 13.333  0.323  0.004  H11  10A 24 
10A H12  2H1  H 0 1 N N N -6.329 19.525 143.744 12.443  -0.945 0.880  H12  10A 25 
10A H13  3H1  H 0 1 N N N -5.064 19.688 144.850 12.443  -0.926 -0.900 H13  10A 26 
10A H21  1H2  H 0 1 N N N -6.400 22.158 143.437 11.193  1.197  0.903  H21  10A 27 
10A H22  2H2  H 0 1 N N N -5.134 22.321 144.543 11.193  1.216  -0.877 H22  10A 28 
10A H31  1H3  H 0 1 N N N -3.655 20.703 143.093 9.944   -0.926 -0.900 H31  10A 29 
10A H32  2H3  H 0 1 N N N -4.936 20.562 141.967 9.944   -0.945 0.880  H32  10A 30 
10A H41  1H4  H 0 1 N N N -4.798 23.157 141.508 8.695   1.197  0.903  H41  10A 31 
10A H42  2H4  H 0 1 N N N -3.549 23.300 142.615 8.695   1.216  -0.877 H42  10A 32 
10A H51  1H5  H 0 1 N N N -2.232 21.360 141.361 7.446   -0.926 -0.900 H51  10A 33 
10A H52  2H5  H 0 1 N N N -3.493 21.293 140.206 7.446   -0.945 0.880  H52  10A 34 
10A H61  1H6  H 0 1 N N N -2.990 23.791 139.517 6.196   1.197  0.903  H61  10A 35 
10A H62  2H6  H 0 1 N N N -1.792 23.896 140.667 6.196   1.216  -0.877 H62  10A 36 
10A H71  1H7  H 0 1 N N N -0.748 21.596 139.711 4.947   -0.926 -0.900 H71  10A 37 
10A H72  2H7  H 0 1 N N N -1.909 21.662 138.458 4.947   -0.945 0.880  H72  10A 38 
10A H81  1H8  H 0 1 N N N -0.931 23.952 137.657 3.698   1.197  0.903  H81  10A 39 
10A H82  2H8  H 0 1 N N N 0.174  23.955 138.919 3.698   1.216  -0.877 H82  10A 40 
10A H91  1H9  H 0 1 N N N 0.952  21.464 138.119 2.449   -0.926 -0.900 H91  10A 41 
10A H92  2H9  H 0 1 N N N -0.033 21.663 136.761 2.449   -0.945 0.880  H92  10A 42 
10A H101 1H10 H 0 0 N N N 1.153  23.767 136.063 1.199   1.197  0.903  H101 10A 43 
10A H102 2H10 H 0 0 N N N 2.038  23.819 137.556 1.199   1.216  -0.877 H102 10A 44 
10A H111 1H11 H 0 0 N N N 4.615  23.081 135.165 0.890   -1.735 -1.218 H111 10A 45 
10A H112 2H11 H 0 0 N N N 3.224  24.315 135.027 -0.890  -1.735 -1.218 H112 10A 46 
10A H113 3H11 H 0 0 N N N 4.030  24.258 136.488 0.000   -0.467 -2.095 H113 10A 47 
10A H121 1H12 H 0 0 N N N 3.297  21.206 134.373 0.000   -0.512 2.084  H121 10A 48 
10A H122 2H12 H 0 0 N N N 1.619  20.948 135.091 -0.890  -1.761 1.180  H122 10A 49 
10A H123 3H12 H 0 0 N N N 1.865  22.349 134.172 0.890   -1.761 1.180  H123 10A 50 
10A H131 1H13 H 0 0 N N N 3.008  20.527 137.108 -1.199  1.197  0.903  H131 10A 51 
10A H132 2H13 H 0 0 N N N 4.465  21.028 136.306 -1.199  1.216  -0.877 H132 10A 52 
10A H141 1H14 H 0 0 N N N 5.130  22.500 138.181 -2.449  -0.926 -0.900 H141 10A 53 
10A H142 2H14 H 0 0 N N N 3.580  22.435 138.911 -2.449  -0.945 0.880  H142 10A 54 
10A H151 1H15 H 0 0 N N N 5.560  20.059 138.681 -3.698  1.197  0.903  H151 10A 55 
10A H152 2H15 H 0 0 N N N 5.301  21.011 140.096 -3.698  1.216  -0.877 H152 10A 56 
10A H161 1H16 H 0 0 N N N 3.196  19.086 138.853 -4.947  -0.926 -0.900 H161 10A 57 
10A H162 2H16 H 0 0 N N N 4.205  18.696 140.169 -4.947  -0.945 0.880  H162 10A 58 
10A H171 1H17 H 0 0 N N N 3.168  20.695 141.535 -6.196  1.197  0.903  H171 10A 59 
10A H172 2H17 H 0 0 N N N 2.145  21.050 140.224 -6.196  1.216  -0.877 H172 10A 60 
10A H181 1H18 H 0 0 N N N 1.136  18.622 140.355 -7.446  -0.926 -0.900 H181 10A 61 
10A H182 2H18 H 0 0 N N N 2.159  18.259 141.650 -7.446  -0.945 0.880  H182 10A 62 
10A H191 1H19 H 0 0 N N N 1.174  20.352 142.983 -8.695  1.197  0.903  H191 10A 63 
10A H192 2H19 H 0 0 N N N 0.125  20.659 141.699 -8.695  1.216  -0.877 H192 10A 64 
10A H201 1H20 H 0 0 N N N -0.834 18.205 141.869 -9.944  -0.926 -0.900 H201 10A 65 
10A H202 2H20 H 0 0 N N N 0.242  17.862 143.132 -9.944  -0.945 0.880  H202 10A 66 
10A H211 1H21 H 0 0 N N N -0.789 19.871 144.532 -11.193 1.197  0.903  H211 10A 67 
10A H212 2H21 H 0 0 N N N -1.870 20.183 143.283 -11.193 1.216  -0.877 H212 10A 68 
10A H221 1H22 H 0 0 N N N -2.927 18.637 144.943 -13.333 0.323  0.004  H221 10A 69 
10A H222 2H22 H 0 0 N N N -2.713 17.658 143.382 -12.443 -0.926 -0.900 H222 10A 70 
10A H223 3H22 H 0 0 N N N -1.632 17.346 144.632 -12.443 -0.945 0.880  H223 10A 71 
# 
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 
10A C1  C2   SING N N 1  
10A C1  H11  SING N N 2  
10A C1  H12  SING N N 3  
10A C1  H13  SING N N 4  
10A C2  C3   SING N N 5  
10A C2  H21  SING N N 6  
10A C2  H22  SING N N 7  
10A C3  C4   SING N N 8  
10A C3  H31  SING N N 9  
10A C3  H32  SING N N 10 
10A C4  C5   SING N N 11 
10A C4  H41  SING N N 12 
10A C4  H42  SING N N 13 
10A C5  C6   SING N N 14 
10A C5  H51  SING N N 15 
10A C5  H52  SING N N 16 
10A C6  C7   SING N N 17 
10A C6  H61  SING N N 18 
10A C6  H62  SING N N 19 
10A C7  C8   SING N N 20 
10A C7  H71  SING N N 21 
10A C7  H72  SING N N 22 
10A C8  C9   SING N N 23 
10A C8  H81  SING N N 24 
10A C8  H82  SING N N 25 
10A C9  C10  SING N N 26 
10A C9  H91  SING N N 27 
10A C9  H92  SING N N 28 
10A C10 N1   SING N N 29 
10A C10 H101 SING N N 30 
10A C10 H102 SING N N 31 
10A N1  C11  SING N N 32 
10A N1  C12  SING N N 33 
10A N1  C13  SING N N 34 
10A C11 H111 SING N N 35 
10A C11 H112 SING N N 36 
10A C11 H113 SING N N 37 
10A C12 H121 SING N N 38 
10A C12 H122 SING N N 39 
10A C12 H123 SING N N 40 
10A C13 C14  SING N N 41 
10A C13 H131 SING N N 42 
10A C13 H132 SING N N 43 
10A C14 C15  SING N N 44 
10A C14 H141 SING N N 45 
10A C14 H142 SING N N 46 
10A C15 C16  SING N N 47 
10A C15 H151 SING N N 48 
10A C15 H152 SING N N 49 
10A C16 C17  SING N N 50 
10A C16 H161 SING N N 51 
10A C16 H162 SING N N 52 
10A C17 C18  SING N N 53 
10A C17 H171 SING N N 54 
10A C17 H172 SING N N 55 
10A C18 C19  SING N N 56 
10A C18 H181 SING N N 57 
10A C18 H182 SING N N 58 
10A C19 C20  SING N N 59 
10A C19 H191 SING N N 60 
10A C19 H192 SING N N 61 
10A C20 C21  SING N N 62 
10A C20 H201 SING N N 63 
10A C20 H202 SING N N 64 
10A C21 C22  SING N N 65 
10A C21 H211 SING N N 66 
10A C21 H212 SING N N 67 
10A C22 H221 SING N N 68 
10A C22 H222 SING N N 69 
10A C22 H223 SING N N 70 
# 
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 
10A SMILES           ACDLabs              10.04 C(CCCCC[N+](C)(CCCCCCCCCC)C)CCCC                                                               
10A InChI            InChI                1.02b InChI=1/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 
10A InChIKey         InChI                1.02b JGFDZZLUDWMUQH-UHFFFAOYAH                                                                      
10A SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCC[N+](C)(C)CCCCCCCCCC                                                                 
10A SMILES           CACTVS               3.341 CCCCCCCCCC[N+](C)(C)CCCCCCCCCC                                                                 
10A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC[N+](C)(C)CCCCCCCCCC                                                                 
10A SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC[N+](C)(C)CCCCCCCCCC                                                                 
# 
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 
10A "SYSTEMATIC NAME" ACDLabs              10.04 N-decyl-N,N-dimethyldecan-1-aminium 
10A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 didecyl-dimethyl-azanium            
# 
