data_DME
# 
_chem_comp.id                                    DME 
_chem_comp.name                                  "DECAMETHONIUM ION" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C16 H38 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        258.486 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DME 
_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        1ACL 
_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 
DME N1   N1   N 1 1 N N N 0.354  62.248 71.567 -6.833 0.013  0.000  N1   DME 1  
DME C2   C2   C 0 1 N N N 1.174  62.295 70.340 -5.587 -0.765 0.000  C2   DME 2  
DME C3   C3   C 0 1 N N N 1.939  63.625 70.294 -4.391 0.189  0.000  C3   DME 3  
DME C4   C4   C 0 1 N N N 3.211  63.724 69.452 -3.092 -0.621 0.000  C4   DME 4  
DME C5   C5   C 0 1 N N N 3.767  65.143 69.695 -1.896 0.333  0.000  C5   DME 5  
DME C6   C6   C 0 1 N N N 5.009  65.507 68.892 -0.598 -0.477 0.000  C6   DME 6  
DME C7   C7   C 0 1 N N N 4.749  66.485 67.771 0.598  0.477  0.000  C7   DME 7  
DME C8   C8   C 0 1 N N N 4.339  67.920 68.136 1.896  -0.333 0.000  C8   DME 8  
DME C9   C9   C 0 1 N N N 3.711  68.650 66.914 3.092  0.621  0.000  C9   DME 9  
DME C10  C10  C 0 1 N N N 4.292  68.241 65.534 4.391  -0.189 0.000  C10  DME 10 
DME C11  C11  C 0 1 N N N 3.840  69.056 64.293 5.587  0.765  0.000  C11  DME 11 
DME N12  N12  N 1 1 N N N 4.766  68.964 63.115 6.833  -0.013 0.000  N12  DME 12 
DME C13  C13  C 0 1 N N N -0.382 63.521 71.796 -6.882 0.860  -1.199 C13  DME 13 
DME C14  C14  C 0 1 N N N -0.683 61.201 71.454 -6.882 0.859  1.200  C14  DME 14 
DME C15  C15  C 0 1 N N N 1.203  61.900 72.734 -7.982 -0.903 -0.001 C15  DME 15 
DME C16  C16  C 0 1 N N N 5.964  69.816 63.326 6.882  -0.859 -1.200 C16  DME 16 
DME C17  C17  C 0 1 N N N 4.072  69.378 61.885 7.982  0.903  0.001  C17  DME 17 
DME C18  C18  C 0 1 N N N 5.167  67.571 62.883 6.882  -0.860 1.199  C18  DME 18 
DME H21  1H2  H 0 1 N N N 1.851  61.414 70.249 -5.551 -1.394 0.889  H21  DME 19 
DME H22  2H2  H 0 1 N N N 0.568  62.123 69.419 -5.551 -1.393 -0.891 H22  DME 20 
DME H31  1H3  H 0 1 N N N 1.236  64.431 69.977 -4.427 0.818  -0.889 H31  DME 21 
DME H32  2H3  H 0 1 N N N 2.175  63.938 71.337 -4.427 0.817  0.890  H32  DME 22 
DME H41  1H4  H 0 1 N N N 3.948  62.914 69.661 -3.056 -1.250 0.889  H41  DME 23 
DME H42  2H4  H 0 1 N N N 3.052  63.485 68.374 -3.056 -1.249 -0.891 H42  DME 24 
DME H51  1H5  H 0 1 N N N 2.966  65.900 69.524 -1.932 0.962  -0.889 H51  DME 25 
DME H52  2H5  H 0 1 N N N 3.957  65.297 70.782 -1.932 0.961  0.891  H52  DME 26 
DME H61  1H6  H 0 1 N N N 5.813  65.886 69.564 -0.562 -1.106 0.889  H61  DME 27 
DME H62  2H6  H 0 1 N N N 5.507  64.588 68.503 -0.562 -1.105 -0.891 H62  DME 28 
DME H71  1H7  H 0 1 N N N 5.642  66.520 67.105 0.562  1.106  -0.889 H71  DME 29 
DME H72  2H7  H 0 1 N N N 3.986  66.053 67.081 0.562  1.105  0.891  H72  DME 30 
DME H81  1H8  H 0 1 N N N 3.660  67.941 69.020 1.932  -0.962 0.889  H81  DME 31 
DME H82  2H8  H 0 1 N N N 5.193  68.495 68.563 1.932  -0.961 -0.891 H82  DME 32 
DME H91  1H9  H 0 1 N N N 2.603  68.522 66.917 3.056  1.250  -0.889 H91  DME 33 
DME H92  2H9  H 0 1 N N N 3.780  69.754 67.048 3.056  1.249  0.891  H92  DME 34 
DME H101 1H10 H 0 0 N N N 5.405  68.241 65.588 4.427  -0.818 0.889  H101 DME 35 
DME H102 2H10 H 0 0 N N N 4.091  67.158 65.356 4.427  -0.817 -0.890 H102 DME 36 
DME H111 1H11 H 0 0 N N N 2.804  68.767 63.995 5.551  1.394  -0.889 H111 DME 37 
DME H112 2H11 H 0 0 N N N 3.670  70.122 64.570 5.551  1.393  0.891  H112 DME 38 
DME H131 1H13 H 0 0 N N N -1.001 63.485 72.722 -6.030 1.540  -1.198 H131 DME 39 
DME H132 2H13 H 0 0 N N N 0.312  64.393 71.807 -6.846 0.232  -2.089 H132 DME 40 
DME H133 3H13 H 0 0 N N N -0.997 63.797 70.908 -7.807 1.437  -1.199 H133 DME 41 
DME H141 1H14 H 0 0 N N N -1.302 61.165 72.380 -7.807 1.436  1.200  H141 DME 42 
DME H142 2H14 H 0 0 N N N -1.309 61.333 70.541 -6.846 0.230  2.090  H142 DME 43 
DME H143 3H14 H 0 0 N N N -0.243 60.205 71.210 -6.030 1.538  1.200  H143 DME 44 
DME H151 1H15 H 0 0 N N N 0.583  61.864 73.660 -7.945 -1.531 -0.891 H151 DME 45 
DME H152 2H15 H 0 0 N N N 1.766  60.951 72.572 -7.945 -1.532 0.889  H152 DME 46 
DME H153 3H15 H 0 0 N N N 2.072  62.590 72.838 -8.906 -0.326 0.000  H153 DME 47 
DME H161 1H16 H 0 0 N N N 6.651  69.747 62.451 6.846  -0.230 -2.090 H161 DME 48 
DME H162 2H16 H 0 0 N N N 5.686  70.871 63.553 7.807  -1.436 -1.200 H162 DME 49 
DME H163 3H16 H 0 0 N N N 6.483  69.570 64.281 6.030  -1.538 -1.200 H163 DME 50 
DME H171 1H17 H 0 0 N N N 4.759  69.309 61.010 7.945  1.531  0.891  H171 DME 51 
DME H172 2H17 H 0 0 N N N 3.133  68.798 61.722 8.906  0.326  0.000  H172 DME 52 
DME H173 3H17 H 0 0 N N N 3.623  70.394 61.982 7.945  1.532  -0.889 H173 DME 53 
DME H181 1H18 H 0 0 N N N 5.854  67.502 62.008 6.030  -1.540 1.198  H181 DME 54 
DME H182 2H18 H 0 0 N N N 5.610  67.110 63.796 7.807  -1.437 1.199  H182 DME 55 
DME H183 3H18 H 0 0 N N N 4.284  66.899 62.769 6.846  -0.232 2.089  H183 DME 56 
# 
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 
DME N1  C2   SING N N 1  
DME N1  C13  SING N N 2  
DME N1  C14  SING N N 3  
DME N1  C15  SING N N 4  
DME C2  C3   SING N N 5  
DME C2  H21  SING N N 6  
DME C2  H22  SING N N 7  
DME C3  C4   SING N N 8  
DME C3  H31  SING N N 9  
DME C3  H32  SING N N 10 
DME C4  C5   SING N N 11 
DME C4  H41  SING N N 12 
DME C4  H42  SING N N 13 
DME C5  C6   SING N N 14 
DME C5  H51  SING N N 15 
DME C5  H52  SING N N 16 
DME C6  C7   SING N N 17 
DME C6  H61  SING N N 18 
DME C6  H62  SING N N 19 
DME C7  C8   SING N N 20 
DME C7  H71  SING N N 21 
DME C7  H72  SING N N 22 
DME C8  C9   SING N N 23 
DME C8  H81  SING N N 24 
DME C8  H82  SING N N 25 
DME C9  C10  SING N N 26 
DME C9  H91  SING N N 27 
DME C9  H92  SING N N 28 
DME C10 C11  SING N N 29 
DME C10 H101 SING N N 30 
DME C10 H102 SING N N 31 
DME C11 N12  SING N N 32 
DME C11 H111 SING N N 33 
DME C11 H112 SING N N 34 
DME N12 C16  SING N N 35 
DME N12 C17  SING N N 36 
DME N12 C18  SING N N 37 
DME C13 H131 SING N N 38 
DME C13 H132 SING N N 39 
DME C13 H133 SING N N 40 
DME C14 H141 SING N N 41 
DME C14 H142 SING N N 42 
DME C14 H143 SING N N 43 
DME C15 H151 SING N N 44 
DME C15 H152 SING N N 45 
DME C15 H153 SING N N 46 
DME C16 H161 SING N N 47 
DME C16 H162 SING N N 48 
DME C16 H163 SING N N 49 
DME C17 H171 SING N N 50 
DME C17 H172 SING N N 51 
DME C17 H173 SING N N 52 
DME C18 H181 SING N N 53 
DME C18 H182 SING N N 54 
DME C18 H183 SING N N 55 
# 
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 
DME SMILES           ACDLabs              10.04 C(CCCC[N+](C)(C)C)CCCCC[N+](C)(C)C                                               
DME InChI            InChI                1.02b InChI=1/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 
DME InChIKey         InChI                1.02b MTCUAOILFDZKCO-UHFFFAOYAG                                                        
DME SMILES_CANONICAL CACTVS               3.341 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C                                                 
DME SMILES           CACTVS               3.341 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C                                                 
DME SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C                                                 
DME SMILES           "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCCCCCCCCC[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 
DME "SYSTEMATIC NAME" ACDLabs              10.04 "N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium" 
DME "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 trimethyl-(10-trimethylazaniumyldecyl)azanium    
# 
