data_EBW
# 
_chem_comp.id                                    EBW 
_chem_comp.name                                  4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H38 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2000-06-21 
_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                        406.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EBW 
_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        1E3Q 
_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 
EBW C1   C1   C 0 1 N N N 3.646  63.721 68.710 0.000   -1.680 0.000  C1   EBW 1  
EBW C2   C2   C 0 1 N N N 4.551  63.564 69.895 -1.303  -0.927 -0.074 C2   EBW 2  
EBW C5   C5   C 0 1 N N N 3.819  64.966 67.867 1.303   -0.927 0.074  C5   EBW 3  
EBW C6   C6   C 0 1 N N N 4.030  64.292 71.119 -2.464  -1.921 -0.140 C6   EBW 4  
EBW C7   C7   C 0 1 Y N N 2.819  63.644 71.785 -3.767  -1.168 -0.213 C7   EBW 5  
EBW C8   C8   C 0 1 Y N N 3.015  62.560 72.641 -4.297  -0.822 -1.442 C8   EBW 6  
EBW C9   C9   C 0 1 Y N N 1.971  62.038 73.398 -5.493  -0.131 -1.510 C9   EBW 7  
EBW C10  C10  C 0 1 Y N N 0.683  62.589 73.337 -6.158  0.214  -0.348 C10  EBW 8  
EBW C11  C11  C 0 1 Y N N 0.471  63.675 72.450 -5.628  -0.132 0.881  C11  EBW 9  
EBW N1   N1   N 1 1 N N N 4.266  69.633 63.338 7.367   0.913  0.417  N1   EBW 10 
EBW N2   N2   N 1 1 N N N -0.437 62.055 74.231 -7.366  0.914  -0.416 N2   EBW 11 
EBW C12  C12  C 0 1 Y N N 1.531  64.199 71.688 -4.435  -0.827 0.948  C12  EBW 12 
EBW C13  C13  C 0 1 N N N 3.338  64.780 66.446 2.464   -1.921 0.139  C13  EBW 13 
EBW C14  C14  C 0 1 Y N N 3.546  66.027 65.632 3.767   -1.167 0.213  C14  EBW 14 
EBW C15  C15  C 0 1 Y N N 2.741  67.154 65.818 4.297   -0.822 1.442  C15  EBW 15 
EBW C16  C16  C 0 1 Y N N 2.964  68.312 65.079 5.492   -0.131 1.510  C16  EBW 16 
EBW C17  C17  C 0 1 Y N N 4.001  68.371 64.132 6.158   0.214  0.348  C17  EBW 17 
EBW C18  C18  C 0 1 Y N N 4.794  67.235 63.959 5.625   -0.127 -0.881 C18  EBW 18 
EBW C19  C19  C 0 1 Y N N 4.566  66.083 64.698 4.432   -0.821 -0.949 C19  EBW 19 
EBW C20  C20  C 0 1 N N N 5.251  69.382 62.241 8.350   0.119  1.166  C20  EBW 20 
EBW C21  C21  C 0 1 N N N 2.998  70.110 62.715 7.153   2.197  1.098  C21  EBW 21 
EBW C22  C22  C 0 1 N N N 4.793  70.696 64.254 7.869   1.157  -0.942 C22  EBW 22 
EBW C23  C23  C 0 1 N N N 6.071  70.348 64.957 9.172   1.910  -0.868 C23  EBW 23 
EBW C24  C24  C 0 1 N N N -0.749 63.028 75.336 -7.868  1.158  0.943  C24  EBW 24 
EBW C25  C25  C 0 1 N N N -0.056 60.738 74.839 -7.151  2.198  -1.097 C25  EBW 25 
EBW C26  C26  C 0 1 N N N -1.662 61.864 73.426 -8.350  0.121  -1.166 C26  EBW 26 
EBW C27  C27  C 0 1 N N N 0.408  63.302 76.261 -9.171  1.912  0.869  C27  EBW 27 
EBW C28  C28  C 0 1 N N N 0.715  64.536 76.672 -10.238 1.435  1.460  C28  EBW 28 
EBW C29  C29  C 0 1 N N N 6.136  70.333 66.282 10.239  1.432  -1.459 C29  EBW 29 
EBW O1   O1   O 0 1 N N N 2.896  62.811 68.370 0.000   -2.888 0.000  O1   EBW 30 
EBW H22  2H2  H 0 1 N N N 4.739  62.487 70.117 -1.311  -0.300 -0.966 H22  EBW 31 
EBW H21  1H2  H 0 1 N N N 5.591  63.881 69.651 -1.411  -0.300 0.812  H21  EBW 32 
EBW H52  2H5  H 0 1 N N N 3.325  65.844 68.344 1.411   -0.300 -0.812 H52  EBW 33 
EBW H51  1H5  H 0 1 N N N 4.876  65.319 67.888 1.310   -0.300 0.965  H51  EBW 34 
EBW H62  2H6  H 0 1 N N N 4.849  64.432 71.862 -2.457  -2.548 0.752  H62  EBW 35 
EBW H61  1H6  H 0 1 N N N 3.809  65.356 70.869 -2.356  -2.548 -1.025 H61  EBW 36 
EBW H8   H8   H 0 1 N N N 4.017  62.105 72.721 -3.777  -1.092 -2.350 H8   EBW 37 
EBW H9   H9   H 0 1 N N N 2.167  61.174 74.056 -5.906  0.140  -2.470 H9   EBW 38 
EBW H11  H11  H 0 1 N N N -0.533 64.119 72.351 -6.148  0.137  1.788  H11  EBW 39 
EBW H12  H12  H 0 1 N N N 1.351  65.050 71.010 -4.021  -1.098 1.908  H12  EBW 40 
EBW H132 2H13 H 0 0 N N N 3.813  63.893 65.965 2.356   -2.548 1.024  H132 EBW 41 
EBW H131 1H13 H 0 0 N N N 2.275  64.442 66.414 2.457   -2.547 -0.753 H131 EBW 42 
EBW H15  H15  H 0 1 N N N 1.921  67.129 66.555 3.777   -1.092 2.349  H15  EBW 43 
EBW H16  H16  H 0 1 N N N 2.315  69.188 65.244 5.907   0.139  2.470  H16  EBW 44 
EBW H18  H18  H 0 1 N N N 5.616  67.247 63.224 6.145   0.144  -1.788 H18  EBW 45 
EBW H19  H19  H 0 1 N N N 5.205  65.198 64.540 4.018   -1.091 -1.909 H19  EBW 46 
EBW H203 3H20 H 0 0 N N N 5.446  70.311 61.656 9.292   0.664  1.220  H203 EBW 47 
EBW H202 2H20 H 0 0 N N N 6.195  68.936 62.631 8.509   -0.834 0.661  H202 EBW 48 
EBW H201 1H20 H 0 0 N N N 4.926  68.542 61.582 7.977   -0.062 2.174  H201 EBW 49 
EBW H213 3H21 H 0 0 N N N 3.193  71.039 62.130 6.780   2.016  2.106  H213 EBW 50 
EBW H212 2H21 H 0 0 N N N 2.510  69.320 62.097 6.424   2.786  0.541  H212 EBW 51 
EBW H211 1H21 H 0 0 N N N 2.187  70.249 63.467 8.095   2.742  1.151  H211 EBW 52 
EBW H222 2H22 H 0 0 N N N 4.906  71.658 63.702 7.140   1.746  -1.498 H222 EBW 53 
EBW H221 1H22 H 0 0 N N N 4.012  70.987 64.995 8.028   0.205  -1.448 H221 EBW 54 
EBW H23  H23  H 0 1 N N N 7.024  70.086 64.468 9.227   2.844  -0.328 H23  EBW 55 
EBW H242 2H24 H 0 0 N N N -1.147 63.981 74.916 -7.139  1.746  1.499  H242 EBW 56 
EBW H241 1H24 H 0 0 N N N -1.639 62.689 75.914 -8.028  0.205  1.447  H241 EBW 57 
EBW H253 3H25 H 0 0 N N N -0.872 60.348 75.490 -6.421  2.786  -0.540 H253 EBW 58 
EBW H252 2H25 H 0 0 N N N 0.239  59.995 74.061 -8.093  2.743  -1.150 H252 EBW 59 
EBW H251 1H25 H 0 0 N N N 0.912  60.802 75.387 -6.778  2.017  -2.105 H251 EBW 60 
EBW H263 3H26 H 0 0 N N N -2.478 61.474 74.077 -7.977  -0.060 -2.175 H263 EBW 61 
EBW H262 2H26 H 0 0 N N N -1.960 62.792 72.886 -9.292  0.667  -1.220 H262 EBW 62 
EBW H261 1H26 H 0 0 N N N -1.485 61.213 72.538 -8.509  -0.832 -0.662 H261 EBW 63 
EBW H27  H27  H 0 1 N N N 1.086  62.535 76.671 -9.224  2.846  0.329  H27  EBW 64 
EBW H282 2H28 H 0 0 N N N 0.036  65.302 76.261 -11.172 1.975  1.407  H282 EBW 65 
EBW H281 1H28 H 0 0 N N N 1.562  64.736 77.349 -10.185 0.501  1.999  H281 EBW 66 
EBW H292 2H29 H 0 0 N N N 5.182  70.594 66.770 11.173  1.972  -1.407 H292 EBW 67 
EBW H291 1H29 H 0 0 N N N 7.076  70.077 66.799 10.185  0.499  -2.000 H291 EBW 68 
# 
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 
EBW C1  C2   SING N N 1  
EBW C1  C5   SING N N 2  
EBW C1  O1   DOUB N N 3  
EBW C2  C6   SING N N 4  
EBW C2  H22  SING N N 5  
EBW C2  H21  SING N N 6  
EBW C5  C13  SING N N 7  
EBW C5  H52  SING N N 8  
EBW C5  H51  SING N N 9  
EBW C6  C7   SING N N 10 
EBW C6  H62  SING N N 11 
EBW C6  H61  SING N N 12 
EBW C7  C8   DOUB Y N 13 
EBW C7  C12  SING Y N 14 
EBW C8  C9   SING Y N 15 
EBW C8  H8   SING N N 16 
EBW C9  C10  DOUB Y N 17 
EBW C9  H9   SING N N 18 
EBW C10 C11  SING Y N 19 
EBW C10 N2   SING N N 20 
EBW C11 C12  DOUB Y N 21 
EBW C11 H11  SING N N 22 
EBW N1  C17  SING N N 23 
EBW N1  C20  SING N N 24 
EBW N1  C21  SING N N 25 
EBW N1  C22  SING N N 26 
EBW N2  C24  SING N N 27 
EBW N2  C25  SING N N 28 
EBW N2  C26  SING N N 29 
EBW C12 H12  SING N N 30 
EBW C13 C14  SING N N 31 
EBW C13 H132 SING N N 32 
EBW C13 H131 SING N N 33 
EBW C14 C15  DOUB Y N 34 
EBW C14 C19  SING Y N 35 
EBW C15 C16  SING Y N 36 
EBW C15 H15  SING N N 37 
EBW C16 C17  DOUB Y N 38 
EBW C16 H16  SING N N 39 
EBW C17 C18  SING Y N 40 
EBW C18 C19  DOUB Y N 41 
EBW C18 H18  SING N N 42 
EBW C19 H19  SING N N 43 
EBW C20 H203 SING N N 44 
EBW C20 H202 SING N N 45 
EBW C20 H201 SING N N 46 
EBW C21 H213 SING N N 47 
EBW C21 H212 SING N N 48 
EBW C21 H211 SING N N 49 
EBW C22 C23  SING N N 50 
EBW C22 H222 SING N N 51 
EBW C22 H221 SING N N 52 
EBW C23 C29  DOUB N N 53 
EBW C23 H23  SING N N 54 
EBW C24 C27  SING N N 55 
EBW C24 H242 SING N N 56 
EBW C24 H241 SING N N 57 
EBW C25 H253 SING N N 58 
EBW C25 H252 SING N N 59 
EBW C25 H251 SING N N 60 
EBW C26 H263 SING N N 61 
EBW C26 H262 SING N N 62 
EBW C26 H261 SING N N 63 
EBW C27 C28  DOUB N N 64 
EBW C27 H27  SING N N 65 
EBW C28 H282 SING N N 66 
EBW C28 H281 SING N N 67 
EBW C29 H292 SING N N 68 
EBW C29 H291 SING N N 69 
# 
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 
EBW SMILES           ACDLabs              10.04 O=C(CCc1ccc(cc1)[N+](C\C=C)(C)C)CCc2ccc(cc2)[N+](C)(C\C=C)C                                                                                        
EBW InChI            InChI                1.02b InChI=1/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2 
EBW InChIKey         InChI                1.02b ZAEXMNKDGJNLTA-UHFFFAOYAJ                                                                                                                          
EBW SMILES_CANONICAL CACTVS               3.341 C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1                                                                                          
EBW SMILES           CACTVS               3.341 C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1                                                                                          
EBW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N+](C)(CC=C)c1ccc(cc1)CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C                                                                                          
EBW SMILES           "OpenEye OEToolkits" 1.5.0 C[N+](C)(CC=C)c1ccc(cc1)CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=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 
EBW "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-(3-oxopentane-1,5-diyl)bis(N,N-dimethyl-N-prop-2-en-1-ylanilinium)"                          
EBW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [4-[5-[4-(dimethyl-prop-2-enyl-azaniumyl)phenyl]-3-oxo-pentyl]phenyl]-dimethyl-prop-2-enyl-azanium 
# 
