data_CXX
# 
_chem_comp.id                                    CXX 
_chem_comp.name                                  3-(3-CHLORO-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 H23 Cl N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-chloro-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                        314.852 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CXX 
_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        2Q6H 
_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 
CXX C1   C1   C  0 1 Y N N 40.858 37.705 8.823  2.075  -0.738 -0.574 C1   CXX 1  
CXX C2   C2   C  0 1 Y N N 41.157 36.556 9.587  3.343  -0.987 -0.098 C2   CXX 2  
CXX C3   C3   C  0 1 Y N N 41.971 36.627 10.726 3.764  -0.366 1.064  C3   CXX 3  
CXX C4   C4   C  0 1 Y N N 42.473 37.883 11.074 2.913  0.480  1.737  C4   CXX 4  
CXX C5   C5   C  0 1 N N N 42.808 40.330 10.838 0.814  1.661  2.148  C5   CXX 5  
CXX C6   C6   C  0 1 N N N 41.833 41.380 11.353 -0.659 1.701  1.828  C6   CXX 6  
CXX C8   C8   C  0 1 Y N N 38.850 43.476 10.115 -1.758 4.096  -0.866 C8   CXX 7  
CXX C9   C9   C  0 1 Y N N 38.556 42.942 8.870  -1.382 3.418  -2.013 C9   CXX 8  
CXX C10  C10  C  0 1 Y N N 39.296 41.879 8.355  -0.790 2.171  -1.914 C10  CXX 9  
CXX C11  C11  C  0 1 Y N N 40.379 41.298 9.078  -0.576 1.622  -0.657 C11  CXX 10 
CXX C13  C13  C  0 1 Y N N 42.208 39.060 10.348 1.621  0.738  1.269  C13  CXX 11 
CXX C14  C14  C  0 1 Y N N 41.383 38.979 9.197  1.213  0.135  0.100  C14  CXX 12 
CXX C17  C17  C  0 1 N N N 41.072 39.997 5.021  -2.628 -2.389 -0.506 C17  CXX 13 
CXX C18  C18  C  0 1 N N N 41.031 42.352 4.334  -4.570 -1.763 0.799  C18  CXX 14 
CXX C7   C7   C  0 1 Y N N 39.903 42.943 10.866 -1.535 3.543  0.382  C7   CXX 15 
CXX C12  C12  C  0 1 Y N N 40.715 41.860 10.425 -0.931 2.299  0.481  C12  CXX 16 
CXX C15  C15  C  0 1 N N N 42.012 40.578 7.317  -0.767 -0.799 -1.003 C15  CXX 17 
CXX C16  C16  C  0 1 N N N 42.083 39.637 6.119  -1.773 -1.251 0.056  C16  CXX 18 
CXX C19  C19  C  0 1 N N N 41.277 40.648 2.643  -4.270 -4.062 0.101  C19  CXX 19 
CXX N1   N1   N  0 1 N N N 41.099 40.175 8.439  -0.018 0.357  -0.503 N1   CXX 20 
CXX N2   N2   N  0 1 N N N 41.593 41.008 4.050  -3.595 -2.824 0.512  N2   CXX 21 
CXX CL2  CL2  CL 0 0 N N N 40.503 35.020 9.105  4.402  -2.070 -0.948 CL2  CXX 22 
CXX H1   H1   H  0 1 N N N 40.228 37.620 7.950  1.742  -1.220 -1.482 H1   CXX 23 
CXX H3   H3   H  0 1 N N N 42.200 35.748 11.310 4.760  -0.545 1.443  H3   CXX 24 
CXX H4   H4   H  0 1 N N N 43.100 37.956 11.950 3.250  0.954  2.647  H4   CXX 25 
CXX H51  1H5  H  0 1 N N N 43.481 40.074 11.669 1.216  2.669  2.050  H51  CXX 26 
CXX H61  1H6  H  0 1 N N N 41.342 40.945 12.236 -1.054 0.685  1.849  H61  CXX 27 
CXX H8   H8   H  0 1 N N N 38.269 44.299 10.503 -2.228 5.065  -0.946 H8   CXX 28 
CXX H9   H9   H  0 1 N N N 37.743 43.355 8.291  -1.551 3.862  -2.983 H9   CXX 29 
CXX H10  H10  H  0 1 N N N 39.042 41.485 7.382  -0.500 1.632  -2.803 H10  CXX 30 
CXX H171 1H17 H  0 0 N N N 40.174 40.412 5.502  -3.163 -2.040 -1.389 H171 CXX 31 
CXX H172 2H17 H  0 0 N N N 40.858 39.078 4.456  -1.985 -3.227 -0.777 H172 CXX 32 
CXX H181 1H18 H  0 0 N N N 40.892 42.470 5.419  -5.111 -1.511 -0.113 H181 CXX 33 
CXX H182 2H18 H  0 0 N N N 41.724 43.124 3.967  -5.273 -2.111 1.555  H182 CXX 34 
CXX H183 3H18 H  0 0 N N N 40.061 42.458 3.827  -4.048 -0.880 1.167  H183 CXX 35 
CXX H7   H7   H  0 1 N N N 40.111 43.377 11.833 -1.829 4.076  1.274  H7   CXX 36 
CXX H151 1H15 H  0 0 N N N 43.027 40.648 7.735  -0.075 -1.613 -1.219 H151 CXX 37 
CXX H152 2H15 H  0 0 N N N 41.598 41.519 6.926  -1.298 -0.522 -1.914 H152 CXX 38 
CXX H161 1H16 H  0 0 N N N 41.869 38.616 6.467  -2.416 -0.414 0.328  H161 CXX 39 
CXX H162 2H16 H  0 0 N N N 43.091 39.723 5.686  -1.239 -1.601 0.940  H162 CXX 40 
CXX H191 1H19 H  0 0 N N N 41.199 41.564 2.038  -3.530 -4.851 -0.037 H191 CXX 41 
CXX H192 2H19 H  0 0 N N N 42.077 40.010 2.240  -4.980 -4.362 0.872  H192 CXX 42 
CXX H193 3H19 H  0 0 N N N 40.321 40.104 2.610  -4.800 -3.894 -0.836 H193 CXX 43 
CXX H52  2H5  H  0 1 N N N 43.301 40.783 9.965  0.934  1.344  3.184  H52  CXX 44 
CXX H62  2H6  H  0 1 N N N 42.454 42.273 11.518 -1.170 2.292  2.588  H62  CXX 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 
CXX C1  C14  DOUB Y N 1  
CXX C1  C2   SING Y N 2  
CXX C1  H1   SING N N 3  
CXX C2  CL2  SING N N 4  
CXX C2  C3   DOUB Y N 5  
CXX C3  C4   SING Y N 6  
CXX C3  H3   SING N N 7  
CXX C4  C13  DOUB Y N 8  
CXX C4  H4   SING N N 9  
CXX C5  C13  SING N N 10 
CXX C5  C6   SING N N 11 
CXX C5  H51  SING N N 12 
CXX C6  C12  SING N N 13 
CXX C6  H61  SING N N 14 
CXX C8  C9   DOUB N N 15 
CXX C8  C7   SING N N 16 
CXX C8  H8   SING Y N 17 
CXX C9  C10  SING Y N 18 
CXX C9  H9   SING N N 19 
CXX C10 C11  DOUB Y N 20 
CXX C10 H10  SING N N 21 
CXX C11 N1   SING Y N 22 
CXX C11 C12  SING N N 23 
CXX C13 C14  SING N N 24 
CXX C14 N1   SING Y N 25 
CXX C17 N2   SING Y N 26 
CXX C17 C16  SING N N 27 
CXX C17 H171 SING N N 28 
CXX C17 H172 SING N N 29 
CXX C18 N2   SING N N 30 
CXX C18 H181 SING N N 31 
CXX C18 H182 SING N N 32 
CXX C18 H183 SING N N 33 
CXX C7  C12  DOUB N N 34 
CXX C7  H7   SING N N 35 
CXX C15 C16  SING Y N 36 
CXX C15 N1   SING N N 37 
CXX C15 H151 SING N N 38 
CXX C15 H152 SING N N 39 
CXX C16 H161 SING N N 40 
CXX C16 H162 SING N N 41 
CXX C19 N2   SING N N 42 
CXX C19 H191 SING N N 43 
CXX C19 H192 SING N N 44 
CXX C19 H193 SING N N 45 
CXX C5  H52  SING N N 46 
CXX 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 
CXX SMILES           ACDLabs              10.04 Clc1ccc3c(c1)N(c2ccccc2CC3)CCCN(C)C                                                                                          
CXX InChI            InChI                1.02b InChI=1/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 
CXX InChIKey         InChI                1.02b GDLIGKIOYRNHDA-UHFFFAOYAD                                                                                                    
CXX SMILES_CANONICAL CACTVS               3.341 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13                                                                                            
CXX SMILES           CACTVS               3.341 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13                                                                                            
CXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl                                                                                            
CXX SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CCCN1c2ccccc2CCc3c1cc(cc3)Cl                                                                                            
# 
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 
CXX "SYSTEMATIC NAME" ACDLabs              10.04 3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine 
CXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(9-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethyl-propan-1-amine  
# 
