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 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-07 
_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                        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 N N 22 
IXX C3  H3   SING N N 23 
IXX N2  C19  SING Y N 24 
IXX N2  C18  SING N N 25 
IXX N2  C17  SING N N 26 
IXX C4  C13  DOUB N 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 Y 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 InChI            InChI                1.02b InChI=1/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                1.02b BCGWQEUPMDMJNV-UHFFFAOYAX                                                                                   
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                                                                               
# 
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  
# 
