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 2011-06-04 _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 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" AU4 InChI InChI 1.03 "InChI=1S/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 1.03 SGTJPINAQYDQHG-UHFFFAOYSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AU4 "Create component" 2007-05-21 RCSB AU4 "Modify descriptor" 2011-06-04 RCSB #