data_HMJ
#

_chem_comp.id                                   HMJ
_chem_comp.name                                 "2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H17 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-07-12
_chem_comp.pdbx_modified_date                   2019-04-05
_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                       255.312
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HMJ
_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       6E1U
_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
HMJ  C10  C1   C  0  1  Y  N  N  39.374  37.723  23.884   0.125   0.489   0.316  C10  HMJ   1  
HMJ  C15  C2   C  0  1  Y  N  N  35.922  35.805  20.776   4.992  -0.216  -0.292  C15  HMJ   2  
HMJ  C17  C3   C  0  1  Y  N  N  36.786  37.813  19.769   4.579   2.129   0.022  C17  HMJ   3  
HMJ  C01  C4   C  0  1  N  N  N  40.227  41.905  26.374  -5.336   0.044  -1.526  C01  HMJ   4  
HMJ  C03  C5   C  0  1  N  N  N  41.678  41.364  28.192  -5.846   1.842   0.013  C03  HMJ   5  
HMJ  C04  C6   C  0  1  N  N  N  41.879  40.168  26.100  -4.607  -0.091   0.779  C04  HMJ   6  
HMJ  C05  C7   C  0  1  N  N  N  41.104  39.312  25.086  -3.284  -0.824   0.547  C05  HMJ   7  
HMJ  C07  C8   C  0  1  Y  N  N  39.806  37.244  25.121  -0.959  -0.370   0.339  C07  HMJ   8  
HMJ  C08  C9   C  0  1  Y  N  N  39.319  36.088  25.719  -0.767  -1.736   0.162  C08  HMJ   9  
HMJ  C09  C10  C  0  1  Y  N  N  38.343  35.375  25.034   0.498  -2.246  -0.038  C09  HMJ  10  
HMJ  C11  C11  C  0  1  Y  N  N  38.376  36.975  23.211   1.403  -0.019   0.109  C11  HMJ  11  
HMJ  C12  C12  C  0  1  Y  N  N  37.883  35.825  23.784   1.598  -1.396  -0.064  C12  HMJ  12  
HMJ  C14  C13  C  0  1  Y  N  N  36.788  36.008  21.882   3.632  -0.478  -0.184  C14  HMJ  13  
HMJ  C16  C14  C  0  1  Y  N  N  35.922  36.710  19.732   5.458   1.078  -0.188  C16  HMJ  14  
HMJ  C18  C15  C  0  1  Y  N  N  37.644  38.017  20.864   3.226   1.888   0.132  C18  HMJ  15  
HMJ  C19  C16  C  0  1  Y  N  N  37.634  37.095  21.926   2.746   0.587   0.030  C19  HMJ  16  
HMJ  N02  N1   N  0  1  N  N  N  40.954  40.829  27.043  -4.876   0.803  -0.355  N02  HMJ  17  
HMJ  O06  O1   O  0  1  N  N  N  40.803  38.079  25.694  -2.211   0.120   0.535  O06  HMJ  18  
HMJ  O13  O2   O  0  1  Y  N  N  36.957  35.286  22.982   2.918  -1.624  -0.245  O13  HMJ  19  
HMJ  H1   H1   H  0  1  N  N  N  39.783  38.627  23.457  -0.021   1.550   0.453  H1   HMJ  20  
HMJ  H2   H2   H  0  1  N  N  N  35.266  34.947  20.751   5.686  -1.027  -0.457  H2   HMJ  21  
HMJ  H3   H3   H  0  1  N  N  N  36.793  38.514  18.947   4.956   3.138   0.101  H3   HMJ  22  
HMJ  H4   H4   H  0  1  N  N  N  39.543  42.386  27.089  -6.253  -0.489  -1.276  H4   HMJ  23  
HMJ  H5   H5   H  0  1  N  N  N  40.942  42.649  25.993  -5.529   0.730  -2.351  H5   HMJ  24  
HMJ  H6   H6   H  0  1  N  N  N  39.648  41.490  25.536  -4.569  -0.671  -1.820  H6   HMJ  25  
HMJ  H7   H7   H  0  1  N  N  N  40.969  41.850  28.879  -6.825   1.388   0.167  H7   HMJ  26  
HMJ  H8   H8   H  0  1  N  N  N  42.192  40.544  28.716  -5.524   2.331   0.933  H8   HMJ  27  
HMJ  H9   H9   H  0  1  N  N  N  42.419  42.101  27.848  -5.910   2.580  -0.787  H9   HMJ  28  
HMJ  H10  H10  H  0  1  N  N  N  42.569  39.523  26.664  -5.414  -0.818   0.868  H10  HMJ  29  
HMJ  H11  H11  H  0  1  N  N  N  42.453  40.935  25.560  -4.542   0.494   1.696  H11  HMJ  30  
HMJ  H12  H12  H  0  1  N  N  N  41.721  39.145  24.190  -3.123  -1.546   1.348  H12  HMJ  31  
HMJ  H13  H13  H  0  1  N  N  N  40.173  39.824  24.800  -3.320  -1.345  -0.410  H13  HMJ  32  
HMJ  H14  H14  H  0  1  N  N  N  39.685  35.757  26.679  -1.616  -2.403   0.181  H14  HMJ  33  
HMJ  H15  H15  H  0  1  N  N  N  37.936  34.471  25.463   0.635  -3.309  -0.174  H15  HMJ  34  
HMJ  H16  H16  H  0  1  N  N  N  35.259  36.568  18.891   6.516   1.275  -0.273  H16  HMJ  35  
HMJ  H17  H17  H  0  1  N  N  N  38.303  38.872  20.889   2.541   2.707   0.298  H17  HMJ  36  
#   #
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
HMJ  C16  C17  DOUB  Y  N   1  
HMJ  C16  C15  SING  Y  N   2  
HMJ  C17  C18  SING  Y  N   3  
HMJ  C15  C14  DOUB  Y  N   4  
HMJ  C18  C19  DOUB  Y  N   5  
HMJ  C14  C19  SING  Y  N   6  
HMJ  C14  O13  SING  Y  N   7  
HMJ  C19  C11  SING  Y  N   8  
HMJ  O13  C12  SING  Y  N   9  
HMJ  C11  C12  DOUB  Y  N  10  
HMJ  C11  C10  SING  Y  N  11  
HMJ  C12  C09  SING  Y  N  12  
HMJ  C10  C07  DOUB  Y  N  13  
HMJ  C09  C08  DOUB  Y  N  14  
HMJ  C05  O06  SING  N  N  15  
HMJ  C05  C04  SING  N  N  16  
HMJ  C07  O06  SING  N  N  17  
HMJ  C07  C08  SING  Y  N  18  
HMJ  C04  N02  SING  N  N  19  
HMJ  C01  N02  SING  N  N  20  
HMJ  N02  C03  SING  N  N  21  
HMJ  C10  H1   SING  N  N  22  
HMJ  C15  H2   SING  N  N  23  
HMJ  C17  H3   SING  N  N  24  
HMJ  C01  H4   SING  N  N  25  
HMJ  C01  H5   SING  N  N  26  
HMJ  C01  H6   SING  N  N  27  
HMJ  C03  H7   SING  N  N  28  
HMJ  C03  H8   SING  N  N  29  
HMJ  C03  H9   SING  N  N  30  
HMJ  C04  H10  SING  N  N  31  
HMJ  C04  H11  SING  N  N  32  
HMJ  C05  H12  SING  N  N  33  
HMJ  C05  H13  SING  N  N  34  
HMJ  C08  H14  SING  N  N  35  
HMJ  C09  H15  SING  N  N  36  
HMJ  C16  H16  SING  N  N  37  
HMJ  C18  H17  SING  N  N  38  
#   #
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
HMJ  SMILES            ACDLabs               12.01  "c1c(OCCN(C)C)ccc3c1c2c(cccc2)o3"  
HMJ  InChI             InChI                 1.03   "InChI=1S/C16H17NO2/c1-17(2)9-10-18-12-7-8-16-14(11-12)13-5-3-4-6-15(13)19-16/h3-8,11H,9-10H2,1-2H3"  
HMJ  InChIKey          InChI                 1.03   GQEGJXFTHBKSKR-UHFFFAOYSA-N  
HMJ  SMILES_CANONICAL  CACTVS                3.385  "CN(C)CCOc1ccc2oc3ccccc3c2c1"  
HMJ  SMILES            CACTVS                3.385  "CN(C)CCOc1ccc2oc3ccccc3c2c1"  
HMJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CN(C)CCOc1ccc2c(c1)c3ccccc3o2"  
HMJ  SMILES            "OpenEye OEToolkits"  2.0.6  "CN(C)CCOc1ccc2c(c1)c3ccccc3o2"  
#   #
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
HMJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-[(dibenzo[b,d]furan-2-yl)oxy]-N,N-dimethylethan-1-amine"  
HMJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-dibenzofuran-2-yloxy-~{N},~{N}-dimethyl-ethanamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HMJ  "Create component"  2018-07-12  RCSB  
HMJ  "Initial release"   2019-04-10  RCSB  
##
