data_AU4
# 
_chem_comp.id                                    AU4 
_chem_comp.name                                  "4,4'-(AMINOMETHYLENE)BIS(N,N-DIMETHYLANILINE)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H23 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-21 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        269.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AU4 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
AU4 C14  C14  C 0 1 N N N -18.231 20.402 16.153 -5.350 -1.579 -1.185 C14  AU4 1  
AU4 N15  N15  N 0 1 N N N -16.849 20.455 16.606 -4.625 -1.222 0.038  N15  AU4 2  
AU4 C15  C15  C 0 1 N N N -16.479 21.033 17.904 -5.096 -1.710 1.337  C15  AU4 3  
AU4 C12  C12  C 0 1 Y N N -15.901 19.869 15.800 -3.486 -0.417 -0.035 C12  AU4 4  
AU4 C7   C7   C 0 1 Y N N -16.050 19.290 14.538 -3.038 0.046  -1.265 C7   AU4 5  
AU4 C8   C8   C 0 1 Y N N -14.983 18.740 13.782 -1.911 0.841  -1.334 C8   AU4 6  
AU4 C11  C11  C 0 1 Y N N -14.570 19.907 16.129 -2.801 -0.074 1.124  C11  AU4 7  
AU4 C10  C10  C 0 1 Y N N -13.530 19.311 15.407 -1.675 0.722  1.048  C10  AU4 8  
AU4 C9   C9   C 0 1 Y N N -13.666 18.682 14.201 -1.229 1.176  -0.179 C9   AU4 9  
AU4 C13  C13  C 0 1 N N N -12.567 18.147 13.354 0.001  2.044  -0.257 C13  AU4 10 
AU4 N8   N8   N 0 1 N N N -12.900 17.271 12.281 -0.000 2.997  0.860  N8   AU4 11 
AU4 C4   C4   C 0 1 Y N N -11.191 18.102 13.876 1.232  1.179  -0.178 C4   AU4 12 
AU4 C5   C5   C 0 1 Y N N -10.133 17.593 13.171 1.916  0.845  -1.333 C5   AU4 13 
AU4 C6   C6   C 0 1 Y N N -8.799  17.629 13.628 3.045  0.053  -1.264 C6   AU4 14 
AU4 C1   C1   C 0 1 Y N N -8.362  18.186 14.828 3.493  -0.410 -0.033 C1   AU4 15 
AU4 C2   C2   C 0 1 Y N N -9.440  18.704 15.485 2.804  -0.073 1.125  C2   AU4 16 
AU4 C3   C3   C 0 1 Y N N -10.759 18.678 15.037 1.679  0.725  1.049  C3   AU4 17 
AU4 N16  N16  N 0 1 N N N -7.092  18.253 15.329 4.634  -1.212 0.040  N16  AU4 18 
AU4 C17  C17  C 0 1 N N N -6.838  18.891 16.624 5.105  -1.699 1.339  C17  AU4 19 
AU4 C16  C16  C 0 1 N N N -6.019  17.673 14.532 5.360  -1.567 -1.182 C16  AU4 20 
AU4 H141 1H14 H 0 0 N N N -18.903 20.389 17.024 -4.944 -2.505 -1.590 H141 AU4 21 
AU4 H142 2H14 H 0 0 N N N -18.449 21.286 15.536 -6.406 -1.715 -0.954 H142 AU4 22 
AU4 H143 3H14 H 0 0 N N N -18.386 19.491 15.557 -5.238 -0.781 -1.919 H143 AU4 23 
AU4 H151 1H15 H 0 0 N N N -16.386 20.230 18.650 -4.627 -2.669 1.556  H151 AU4 24 
AU4 H152 2H15 H 0 0 N N N -15.517 21.559 17.810 -4.832 -0.991 2.112  H152 AU4 25 
AU4 H153 3H15 H 0 0 N N N -17.256 21.743 18.224 -6.179 -1.833 1.308  H153 AU4 26 
AU4 H7   H7   H 0 1 N N N -17.041 19.259 14.110 -3.571 -0.216 -2.168 H7   AU4 27 
AU4 H8   H8   H 0 1 N N N -15.216 18.337 12.808 -1.563 1.202  -2.290 H8   AU4 28 
AU4 H11  H11  H 0 1 N N N -14.300 20.445 17.026 -3.149 -0.428 2.083  H11  AU4 29 
AU4 H10  H10  H 0 1 N N N -12.540 19.351 15.837 -1.143 0.990  1.949  H10  AU4 30 
AU4 H13  H13  H 0 1 N N N -12.442 19.085 12.793 0.001  2.590  -1.201 H13  AU4 31 
AU4 HN81 1HN8 H 0 0 N N N -12.978 17.796 11.433 -0.782 3.632  0.794  HN81 AU4 32 
AU4 HN82 2HN8 H 0 0 N N N -12.184 16.580 12.180 -0.000 2.515  1.747  HN82 AU4 33 
AU4 H5   H5   H 0 1 N N N -10.331 17.139 12.211 1.567  1.205  -2.290 H5   AU4 34 
AU4 H6   H6   H 0 1 N N N -8.049  17.185 12.990 3.579  -0.208 -2.166 H6   AU4 35 
AU4 H2   H2   H 0 1 N N N -9.254  19.177 16.438 3.149  -0.430 2.083  H2   AU4 36 
AU4 H3   H3   H 0 1 N N N -11.502 19.153 15.660 1.145  0.991  1.949  H3   AU4 37 
AU4 H171 1H17 H 0 0 N N N -6.774  18.121 17.407 4.327  -2.304 1.804  H171 AU4 38 
AU4 H172 2H17 H 0 0 N N N -5.890  19.447 16.579 6.001  -2.304 1.197  H172 AU4 39 
AU4 H173 3H17 H 0 0 N N N -7.659  19.584 16.858 5.338  -0.850 1.982  H173 AU4 40 
AU4 H161 1H16 H 0 0 N N N -6.367  17.527 13.499 6.124  -0.815 -1.382 H161 AU4 41 
AU4 H162 2H16 H 0 0 N N N -5.153  18.351 14.535 5.833  -2.540 -1.054 H162 AU4 42 
AU4 H163 3H16 H 0 0 N N N -5.727  16.703 14.961 4.663  -1.609 -2.019 H163 AU4 43 
# 
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 
AU4 C14 N15  SING N N 1  
AU4 C14 H141 SING N N 2  
AU4 C14 H142 SING N N 3  
AU4 C14 H143 SING N N 4  
AU4 N15 C12  SING N N 5  
AU4 N15 C15  SING N N 6  
AU4 C15 H151 SING N N 7  
AU4 C15 H152 SING N N 8  
AU4 C15 H153 SING N N 9  
AU4 C12 C7   DOUB Y N 10 
AU4 C12 C11  SING Y N 11 
AU4 C7  C8   SING Y N 12 
AU4 C7  H7   SING N N 13 
AU4 C8  C9   DOUB Y N 14 
AU4 C8  H8   SING N N 15 
AU4 C11 C10  DOUB Y N 16 
AU4 C11 H11  SING N N 17 
AU4 C10 C9   SING Y N 18 
AU4 C10 H10  SING N N 19 
AU4 C9  C13  SING N N 20 
AU4 C13 N8   SING N N 21 
AU4 C13 C4   SING N N 22 
AU4 C13 H13  SING N N 23 
AU4 N8  HN81 SING N N 24 
AU4 N8  HN82 SING N N 25 
AU4 C4  C5   SING Y N 26 
AU4 C4  C3   DOUB Y N 27 
AU4 C5  C6   DOUB Y N 28 
AU4 C5  H5   SING N N 29 
AU4 C6  C1   SING Y N 30 
AU4 C6  H6   SING N N 31 
AU4 C1  N16  SING N N 32 
AU4 C1  C2   DOUB Y N 33 
AU4 C2  C3   SING Y N 34 
AU4 C2  H2   SING N N 35 
AU4 C3  H3   SING N N 36 
AU4 N16 C16  SING N N 37 
AU4 N16 C17  SING N N 38 
AU4 C17 H171 SING N N 39 
AU4 C17 H172 SING N N 40 
AU4 C17 H173 SING N N 41 
AU4 C16 H161 SING N N 42 
AU4 C16 H162 SING N N 43 
AU4 C16 H163 SING N N 44 
# 
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 
AU4 SMILES           ACDLabs              10.04 N(c1ccc(cc1)C(c2ccc(N(C)C)cc2)N)(C)C                                                            
AU4 InChI            InChI                1.02b InChI=1/C17H23N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,17H,18H2,1-4H3 
AU4 InChIKey         InChI                1.02b SGTJPINAQYDQHG-UHFFFAOYAF                                                                       
AU4 SMILES_CANONICAL CACTVS               3.341 CN(C)c1ccc(cc1)C(N)c2ccc(cc2)N(C)C                                                              
AU4 SMILES           CACTVS               3.341 CN(C)c1ccc(cc1)C(N)c2ccc(cc2)N(C)C                                                              
AU4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)N                                                              
AU4 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)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 
AU4 "SYSTEMATIC NAME" ACDLabs              10.04 "4,4'-(aminomethanediyl)bis(N,N-dimethylaniline)"            
AU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[amino-(4-dimethylaminophenyl)methyl]-N,N-dimethyl-aniline 
# 
