data_DSM
# 
_chem_comp.id                                    DSM 
_chem_comp.name                                  3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N-METHYLPROPAN-1-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        266.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DSM 
_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        2QJU 
_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 
DSM C18  C18  C 0 1 N N N 17.739 -15.329 -26.067 5.854  -0.833 -0.410 C18  DSM 1  
DSM N2   N2   N 0 1 N N N 16.443 -14.535 -25.912 4.463  -0.609 -0.824 N2   DSM 2  
DSM C17  C17  C 0 1 N N N 15.799 -13.781 -24.746 3.560  -0.618 0.335  C17  DSM 3  
DSM C16  C16  C 0 1 N N N 15.954 -12.234 -25.066 2.123  -0.383 -0.135 C16  DSM 4  
DSM C15  C15  C 0 1 N N N 15.455 -11.086 -24.195 1.184  -0.391 1.072  C15  DSM 5  
DSM N1   N1   N 0 1 N N N 16.270 -10.633 -23.010 -0.175 -0.059 0.636  N1   DSM 6  
DSM C14  C14  C 0 1 Y N N 15.878 -9.530  -22.119 -1.054 -1.100 0.363  C14  DSM 7  
DSM C1   C1   C 0 1 Y N N 15.508 -8.276  -22.701 -1.073 -2.142 1.299  C1   DSM 8  
DSM C2   C2   C 0 1 Y N N 15.121 -7.141  -21.936 -1.924 -3.212 1.149  C2   DSM 9  
DSM C3   C3   C 0 1 Y N N 15.110 -7.142  -20.539 -2.773 -3.254 0.058  C3   DSM 10 
DSM C4   C4   C 0 1 Y N N 15.503 -8.453  -19.913 -2.749 -2.237 -0.868 C4   DSM 11 
DSM C13  C13  C 0 1 Y N N 15.885 -9.554  -20.661 -1.879 -1.151 -0.737 C13  DSM 12 
DSM C5   C5   C 0 1 N N N 16.205 -10.703 -19.749 -1.940 -0.164 -1.876 C5   DSM 13 
DSM C6   C6   C 0 1 N N N 16.599 -12.014 -20.410 -0.796 0.819  -1.913 C6   DSM 14 
DSM C12  C12  C 0 1 Y N N 17.762 -11.862 -21.385 -0.811 1.751  -0.739 C12  DSM 15 
DSM C11  C11  C 0 1 Y N N 17.526 -11.194 -22.604 -0.522 1.284  0.520  C11  DSM 16 
DSM C7   C7   C 0 1 Y N N 19.015 -12.373 -21.074 -1.125 3.089  -0.920 C7   DSM 17 
DSM C8   C8   C 0 1 Y N N 20.200 -12.244 -22.035 -1.159 3.936  0.173  C8   DSM 18 
DSM C9   C9   C 0 1 Y N N 19.946 -11.577 -23.243 -0.886 3.456  1.441  C9   DSM 19 
DSM C10  C10  C 0 1 Y N N 18.637 -11.095 -23.460 -0.567 2.119  1.628  C10  DSM 20 
DSM H181 H181 H 0 0 N N N 17.927 -15.520 -27.134 6.501  -0.822 -1.287 H181 DSM 21 
DSM H182 H182 H 0 0 N N N 18.575 -14.752 -25.645 6.160  -0.043 0.277  H182 DSM 22 
DSM H183 H183 H 0 0 N N N 17.648 -16.287 -25.534 5.934  -1.799 0.089  H183 DSM 23 
DSM HN2  HN2  H 0 1 N N N 16.559 -13.810 -26.591 4.374  0.250  -1.345 HN2  DSM 24 
DSM H171 H171 H 0 0 N N N 14.736 -14.050 -24.655 3.624  -1.582 0.839  H171 DSM 25 
DSM H172 H172 H 0 0 N N N 16.284 -14.038 -23.793 3.850  0.173  1.027  H172 DSM 26 
DSM H161 H161 H 0 0 N N N 17.041 -12.076 -25.127 2.059  0.582  -0.639 H161 DSM 27 
DSM H162 H162 H 0 0 N N N 15.277 -12.140 -25.928 1.834  -1.174 -0.827 H162 DSM 28 
DSM H151 H151 H 0 0 N N N 15.370 -10.213 -24.859 1.187  -1.382 1.528  H151 DSM 29 
DSM H152 H152 H 0 0 N N N 14.535 -11.483 -23.742 1.522  0.345  1.801  H152 DSM 30 
DSM H1   H1   H 0 1 N N N 15.523 -8.187  -23.777 -0.410 -2.104 2.151  H1   DSM 31 
DSM H2   H2   H 0 1 N N N 14.824 -6.242  -22.456 -1.929 -4.011 1.875  H2   DSM 32 
DSM H3   H3   H 0 1 N N N 14.842 -6.273  -19.956 -3.454 -4.083 -0.067 H3   DSM 33 
DSM H4   H4   H 0 1 N N N 15.486 -8.539  -18.837 -3.417 -2.279 -1.716 H4   DSM 34 
DSM H51  H51  H 0 1 N N N 17.052 -10.391 -19.120 -1.949 -0.719 -2.814 H51  DSM 35 
DSM H52  H52  H 0 1 N N N 15.270 -10.917 -19.210 -2.873 0.394  -1.800 H52  DSM 36 
DSM H61  H61  H 0 1 N N N 16.898 -12.722 -19.623 0.144  0.267  -1.914 H61  DSM 37 
DSM H62  H62  H 0 1 N N N 15.730 -12.371 -20.983 -0.862 1.404  -2.830 H62  DSM 38 
DSM H7   H7   H 0 1 N N N 19.158 -12.875 -20.129 -1.341 3.468  -1.908 H7   DSM 39 
DSM H8   H8   H 0 1 N N N 21.175 -12.643 -21.797 -1.401 4.979  0.035  H8   DSM 40 
DSM H9   H9   H 0 1 N N N 20.723 -11.437 -23.980 -0.924 4.122  2.290  H9   DSM 41 
DSM H10  H10  H 0 1 N N N 18.468 -10.588 -24.399 -0.352 1.732  2.614  H10  DSM 42 
# 
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 
DSM C18 N2   SING N N 1  
DSM C18 H181 SING N N 2  
DSM C18 H182 SING N N 3  
DSM C18 H183 SING N N 4  
DSM N2  C17  SING N N 5  
DSM N2  HN2  SING N N 6  
DSM C17 C16  SING N N 7  
DSM C17 H171 SING N N 8  
DSM C17 H172 SING N N 9  
DSM C16 C15  SING N N 10 
DSM C16 H161 SING N N 11 
DSM C16 H162 SING N N 12 
DSM C15 N1   SING N N 13 
DSM C15 H151 SING N N 14 
DSM C15 H152 SING N N 15 
DSM N1  C11  SING N N 16 
DSM N1  C14  SING N N 17 
DSM C14 C1   SING Y N 18 
DSM C14 C13  DOUB Y N 19 
DSM C1  C2   DOUB Y N 20 
DSM C1  H1   SING N N 21 
DSM C2  C3   SING Y N 22 
DSM C2  H2   SING N N 23 
DSM C3  C4   DOUB Y N 24 
DSM C3  H3   SING N N 25 
DSM C4  C13  SING Y N 26 
DSM C4  H4   SING N N 27 
DSM C13 C5   SING N N 28 
DSM C5  C6   SING N N 29 
DSM C5  H51  SING N N 30 
DSM C5  H52  SING N N 31 
DSM C6  C12  SING N N 32 
DSM C6  H61  SING N N 33 
DSM C6  H62  SING N N 34 
DSM C12 C11  DOUB Y N 35 
DSM C12 C7   SING Y N 36 
DSM C11 C10  SING Y N 37 
DSM C7  C8   DOUB Y N 38 
DSM C7  H7   SING N N 39 
DSM C8  C9   SING Y N 40 
DSM C8  H8   SING N N 41 
DSM C9  C10  DOUB Y N 42 
DSM C9  H9   SING N N 43 
DSM C10 H10  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 
DSM SMILES           ACDLabs              10.04 c1cc3c(cc1)CCc2c(cccc2)N3CCCNC                                                                            
DSM InChI            InChI                1.02b InChI=1/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3 
DSM InChIKey         InChI                1.02b HCYAFALTSJYZDH-UHFFFAOYAV                                                                                 
DSM SMILES_CANONICAL CACTVS               3.341 CNCCCN1c2ccccc2CCc3ccccc13                                                                                
DSM SMILES           CACTVS               3.341 CNCCCN1c2ccccc2CCc3ccccc13                                                                                
DSM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNCCCN1c2ccccc2CCc3c1cccc3                                                                                
DSM SMILES           "OpenEye OEToolkits" 1.5.0 CNCCCN1c2ccccc2CCc3c1cccc3                                                                                
# 
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 
DSM "SYSTEMATIC NAME" ACDLabs              10.04 3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine 
DSM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-propan-1-amine  
# 
