data_IXX # _chem_comp.id IXX _chem_comp.name "3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine;10,11-Dehydroimipramine;Depramine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-07 _chem_comp.pdbx_modified_date 2020-09-28 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 280.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IXX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2Q72 _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 IXX C11 C11 C 0 1 Y N N 40.511 40.675 9.069 -1.176 1.178 -0.352 C11 IXX 1 IXX C10 C10 C 0 1 Y N N 39.549 41.528 8.454 -1.151 2.227 -1.279 C10 IXX 2 IXX C9 C9 C 0 1 Y N N 38.998 42.639 9.130 -1.868 3.381 -1.060 C9 IXX 3 IXX C8 C8 C 0 1 Y N N 39.397 42.918 10.441 -2.625 3.500 0.092 C8 IXX 4 IXX C7 C7 C 0 1 Y N N 40.335 42.108 11.081 -2.643 2.474 1.009 C7 IXX 5 IXX C2 C2 C 0 1 Y N N 40.243 35.877 8.797 -1.581 -3.355 -1.463 C2 IXX 6 IXX C6 C6 C 0 1 N N N 41.961 40.159 11.300 -1.992 0.313 1.942 C6 IXX 7 IXX C5 C5 C 0 1 N N N 42.646 38.953 10.674 -0.962 -0.788 1.889 C5 IXX 8 IXX N1 N1 N 0 1 N N N 41.018 39.557 8.285 -0.436 0.052 -0.695 N1 IXX 9 IXX C3 C3 C 0 1 Y N N 41.021 35.616 9.930 -1.813 -3.818 -0.181 C3 IXX 10 IXX N2 N2 N 0 1 N N N 41.503 41.024 4.083 4.299 0.465 0.471 N2 IXX 11 IXX C4 C4 C 0 1 Y N N 41.778 36.632 10.497 -1.608 -2.994 0.911 C4 IXX 12 IXX C1 C1 C 0 1 Y N N 40.235 37.191 8.245 -1.129 -2.062 -1.658 C1 IXX 13 IXX C12 C12 C 0 1 Y N N 40.929 40.976 10.463 -1.908 1.303 0.807 C12 IXX 14 IXX C13 C13 C 0 1 Y N N 41.794 37.945 9.980 -1.163 -1.696 0.715 C13 IXX 15 IXX C14 C14 C 0 1 Y N N 41.016 38.232 8.831 -0.916 -1.247 -0.555 C14 IXX 16 IXX C15 C15 C 0 1 N N N 42.032 39.885 7.235 0.914 0.243 -1.229 C15 IXX 17 IXX C16 C16 C 0 1 N N N 41.741 39.245 5.858 1.921 0.255 -0.077 C16 IXX 18 IXX C17 C17 C 0 1 N N N 40.806 40.102 5.039 3.332 0.454 -0.635 C17 IXX 19 IXX C18 C18 C 0 1 N N N 41.211 42.443 4.359 4.365 -0.848 1.127 C18 IXX 20 IXX C19 C19 C 0 1 N N N 41.110 40.696 2.689 5.627 0.888 0.005 C19 IXX 21 IXX H10 H10 H 0 1 N N N 39.232 41.319 7.443 -0.560 2.130 -2.178 H10 IXX 22 IXX H9 H9 H 0 1 N N N 38.273 43.269 8.637 -1.840 4.186 -1.779 H9 IXX 23 IXX H8 H8 H 0 1 N N N 38.976 43.766 10.961 -3.201 4.396 0.271 H8 IXX 24 IXX H7 H7 H 0 1 N N N 40.623 42.353 12.093 -3.238 2.576 1.904 H7 IXX 25 IXX H2 H2 H 0 1 N N N 39.655 35.092 8.346 -1.752 -4.002 -2.310 H2 IXX 26 IXX H61 1H6 H 0 1 N N N 42.762 40.862 11.572 -2.984 -0.140 1.933 H61 IXX 27 IXX H51 1H5 H 0 1 N N N 43.349 39.343 9.924 0.030 -0.341 1.824 H51 IXX 28 IXX H3 H3 H 0 1 N N N 41.033 34.626 10.362 -2.158 -4.831 -0.031 H3 IXX 29 IXX H4 H4 H 0 1 N N N 42.378 36.409 11.367 -1.792 -3.360 1.910 H4 IXX 30 IXX H1 H1 H 0 1 N N N 39.632 37.401 7.374 -0.944 -1.692 -2.656 H1 IXX 31 IXX H151 1H15 H 0 0 N N N 42.046 40.977 7.106 1.153 -0.572 -1.912 H151 IXX 32 IXX H152 2H15 H 0 0 N N N 42.994 39.479 7.580 0.963 1.191 -1.764 H152 IXX 33 IXX H161 1H16 H 0 0 N N N 42.689 39.131 5.312 1.683 1.070 0.606 H161 IXX 34 IXX H162 2H16 H 0 0 N N N 41.262 38.269 6.023 1.873 -0.694 0.458 H162 IXX 35 IXX H171 1H17 H 0 0 N N N 40.213 40.717 5.733 3.381 1.402 -1.170 H171 IXX 36 IXX H172 2H17 H 0 0 N N N 40.191 39.419 4.435 3.571 -0.361 -1.318 H172 IXX 37 IXX H181 1H18 H 0 0 N N N 41.138 42.598 5.446 5.035 -0.792 1.984 H181 IXX 38 IXX H182 2H18 H 0 0 N N N 42.019 43.069 3.953 3.368 -1.137 1.462 H182 IXX 39 IXX H183 3H18 H 0 0 N N N 40.258 42.720 3.885 4.739 -1.588 0.420 H183 IXX 40 IXX H191 1H19 H 0 0 N N N 40.015 40.615 2.626 5.980 0.197 -0.761 H191 IXX 41 IXX H192 2H19 H 0 0 N N N 41.458 41.491 2.013 5.562 1.892 -0.413 H192 IXX 42 IXX H193 3H19 H 0 0 N N N 41.566 39.739 2.395 6.323 0.887 0.843 H193 IXX 43 IXX H52 2H5 H 0 1 N N N 43.087 38.410 11.523 -1.025 -1.375 2.805 H52 IXX 44 IXX H62 2H6 H 0 1 N N N 41.360 39.729 12.115 -1.873 0.853 2.882 H62 IXX 45 # # 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 IXX C11 N1 SING N N 1 IXX C11 C10 DOUB Y N 2 IXX C11 C12 SING Y N 3 IXX C10 C9 SING Y N 4 IXX C10 H10 SING N N 5 IXX C9 C8 DOUB Y N 6 IXX C9 H9 SING N N 7 IXX C8 C7 SING Y N 8 IXX C8 H8 SING N N 9 IXX C7 C12 DOUB Y N 10 IXX C7 H7 SING N N 11 IXX C2 C1 SING Y N 12 IXX C2 C3 DOUB Y N 13 IXX C2 H2 SING N N 14 IXX C6 C12 SING N N 15 IXX C6 C5 SING N N 16 IXX C6 H61 SING N N 17 IXX C5 C13 SING N N 18 IXX C5 H51 SING N N 19 IXX N1 C15 SING N N 20 IXX N1 C14 SING N N 21 IXX C3 C4 SING Y N 22 IXX C3 H3 SING N N 23 IXX N2 C19 SING N N 24 IXX N2 C18 SING N N 25 IXX N2 C17 SING N N 26 IXX C4 C13 DOUB Y N 27 IXX C4 H4 SING N N 28 IXX C1 C14 DOUB Y N 29 IXX C1 H1 SING N N 30 IXX C13 C14 SING Y N 31 IXX C15 C16 SING N N 32 IXX C15 H151 SING N N 33 IXX C15 H152 SING N N 34 IXX C16 C17 SING N N 35 IXX C16 H161 SING N N 36 IXX C16 H162 SING N N 37 IXX C17 H171 SING N N 38 IXX C17 H172 SING N N 39 IXX C18 H181 SING N N 40 IXX C18 H182 SING N N 41 IXX C18 H183 SING N N 42 IXX C19 H191 SING N N 43 IXX C19 H192 SING N N 44 IXX C19 H193 SING N N 45 IXX C5 H52 SING N N 46 IXX C6 H62 SING N N 47 # # 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 IXX SMILES ACDLabs 10.04 "c1cc3c(cc1)CCc2c(cccc2)N3CCCN(C)C" IXX SMILES_CANONICAL CACTVS 3.341 "CN(C)CCCN1c2ccccc2CCc3ccccc13" IXX SMILES CACTVS 3.341 "CN(C)CCCN1c2ccccc2CCc3ccccc13" IXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCCN1c2ccccc2CCc3c1cccc3" IXX SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCCN1c2ccccc2CCc3c1cccc3" IXX InChI InChI 1.03 "InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3" IXX InChIKey InChI 1.03 BCGWQEUPMDMJNV-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 IXX "SYSTEMATIC NAME" ACDLabs 10.04 "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" IXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IXX "Create component" 2007-06-07 RCSB IXX "Modify aromatic_flag" 2011-06-04 RCSB IXX "Modify descriptor" 2011-06-04 RCSB IXX "Modify synonyms" 2020-06-05 PDBE IXX "Modify synonyms" 2020-09-28 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 IXX "5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine" ? ? 2 IXX "10,11-Dehydroimipramine" ? ? 3 IXX Depramine ? ? ##