data_HXN
#

_chem_comp.id                                   HXN
_chem_comp.name                                 "3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H25 Br N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-02
_chem_comp.pdbx_modified_date                   2020-05-01
_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                       405.335
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HXN
_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       6QDG
_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
HXN  BR   BR1  BR  0  0  N  N  N   7.019  54.813  60.577  -3.786   3.139   0.049  BR   HXN   1  
HXN  C14  C1   C   0  1  Y  N  N   5.677  53.529  60.975  -2.163   2.196  -0.178  C14  HXN   2  
HXN  C13  C2   C   0  1  Y  N  N   5.877  52.241  60.499  -2.094   0.879   0.175  C13  HXN   3  
HXN  C15  C3   C   0  1  Y  N  N   4.534  53.844  61.723  -1.055   2.852  -0.709  C15  HXN   4  
HXN  C16  C4   C   0  1  Y  N  N   3.557  52.885  62.008   0.129   2.200  -0.886  C16  HXN   5  
HXN  C17  C5   C   0  1  Y  N  N   3.724  51.584  61.543   0.236   0.849  -0.529  C17  HXN   6  
HXN  C12  C6   C   0  1  Y  N  N   4.939  51.260  60.758  -0.893   0.182   0.006  C12  HXN   7  
HXN  C7   C7   C   0  1  Y  N  N   5.120  49.869  60.272  -0.763  -1.186   0.354  C7   HXN   8  
HXN  N3   N1   N   0  1  N  N  N   6.241  49.486  59.507  -1.828  -1.887   0.879  N3   HXN   9  
HXN  C9   C8   C   0  1  N  N  N   7.254  50.476  59.132  -2.211  -2.999  -0.001  C9   HXN  10  
HXN  C10  C9   C   0  1  N  N  N   8.486  49.718  58.620  -3.536  -3.595   0.477  C10  HXN  11  
HXN  C11  C10  C   0  1  N  N  N   8.729  50.004  57.184  -3.920  -4.709  -0.405  C11  HXN  12  
HXN  N4   N2   N   0  1  N  N  N   9.100  49.980  56.060  -4.216  -5.570  -1.085  N4   HXN  13  
HXN  C8   C11  C   0  1  N  N  N   6.369  48.101  59.061  -1.527  -2.367   2.234  C8   HXN  14  
HXN  N2   N3   N   0  1  Y  N  N   4.147  48.982  60.573   0.408  -1.774   0.163  N2   HXN  15  
HXN  N5   N4   N   0  1  Y  N  N   2.827  50.596  61.776   1.378   0.163  -0.683  N5   HXN  16  
HXN  C6   C12  C   0  1  Y  N  N   3.049  49.334  61.296   1.444  -1.110  -0.342  C6   HXN  17  
HXN  N1   N5   N   0  1  N  N  N   2.130  48.309  61.543   2.641  -1.781  -0.517  N1   HXN  18  
HXN  C5   C13  C   0  1  N  N  N   2.586  47.019  62.025   2.748  -3.195  -0.148  C5   HXN  19  
HXN  C4   C14  C   0  1  N  N  N   0.728  48.513  61.260   3.801  -1.079  -1.071  C4   HXN  20  
HXN  C3   C15  C   0  1  N  N  N   0.757  48.364  59.740   4.611  -0.456   0.067  C3   HXN  21  
HXN  C2   C16  C   0  1  N  N  N  -0.611  48.633  59.155   5.823   0.278  -0.511  C2   HXN  22  
HXN  N    N6   N   0  1  N  N  N  -0.341  49.629  58.147   6.601   0.876   0.582  N    HXN  23  
HXN  C1   C17  C   0  1  N  N  N  -1.397  49.963  57.199   7.891   1.383   0.094  C1   HXN  24  
HXN  C    C18  C   0  1  N  N  N   0.965  50.281  58.096   5.838   1.937   1.252  C    HXN  25  
HXN  H1   H1   H   0  1  N  N  N   6.763  52.006  59.928  -2.960   0.379   0.582  H1   HXN  26  
HXN  H2   H2   H   0  1  N  N  N   4.405  54.852  62.088  -1.135   3.893  -0.985  H2   HXN  27  
HXN  H3   H3   H   0  1  N  N  N   2.682  53.151  62.583   0.980   2.721  -1.299  H3   HXN  28  
HXN  H4   H4   H   0  1  N  N  N   7.526  51.083  60.008  -2.324  -2.633  -1.022  H4   HXN  29  
HXN  H5   H5   H   0  1  N  N  N   6.862  51.131  58.340  -1.437  -3.766   0.026  H5   HXN  30  
HXN  H6   H6   H   0  1  N  N  N   8.323  48.638  58.749  -3.423  -3.961   1.497  H6   HXN  31  
HXN  H7   H7   H   0  1  N  N  N   9.366  50.028  59.202  -4.310  -2.828   0.450  H7   HXN  32  
HXN  H8   H8   H   0  1  N  N  N   5.520  47.513  59.439  -1.212  -1.528   2.855  H8   HXN  33  
HXN  H9   H9   H   0  1  N  N  N   6.376  48.069  57.961  -2.418  -2.823   2.664  H9   HXN  34  
HXN  H10  H10  H   0  1  N  N  N   7.308  47.677  59.446  -0.727  -3.105   2.188  H10  HXN  35  
HXN  H11  H11  H   0  1  N  N  N   3.674  47.050  62.184   2.485  -3.815  -1.005  H11  HXN  36  
HXN  H12  H12  H   0  1  N  N  N   2.083  46.784  62.975   3.771  -3.414   0.159  H12  HXN  37  
HXN  H13  H13  H   0  1  N  N  N   2.346  46.244  61.282   2.068  -3.408   0.677  H13  HXN  38  
HXN  H14  H14  H   0  1  N  N  N   0.388  49.513  61.568   4.426  -1.785  -1.618  H14  HXN  39  
HXN  H15  H15  H   0  1  N  N  N   0.097  47.748  61.736   3.462  -0.294  -1.747  H15  HXN  40  
HXN  H16  H16  H   0  1  N  N  N   1.066  47.340  59.483   3.987   0.250   0.614  H16  HXN  41  
HXN  H17  H17  H   0  1  N  N  N   1.478  49.081  59.320   4.951  -1.241   0.743  H17  HXN  42  
HXN  H18  H18  H   0  1  N  N  N  -1.299  49.021  59.920   6.448  -0.428  -1.058  H18  HXN  43  
HXN  H19  H19  H   0  1  N  N  N  -1.036  47.722  58.708   5.484   1.062  -1.187  H19  HXN  44  
HXN  H21  H21  H   0  1  N  N  N  -2.290  49.359  57.416   7.717   2.143  -0.668  H21  HXN  45  
HXN  H22  H22  H   0  1  N  N  N  -1.646  51.031  57.289   8.446   1.821   0.923  H22  HXN  46  
HXN  H23  H23  H   0  1  N  N  N  -1.051  49.752  56.176   8.465   0.562  -0.336  H23  HXN  47  
HXN  H24  H24  H   0  1  N  N  N   1.606  49.882  58.896   4.920   1.518   1.665  H24  HXN  48  
HXN  H25  H25  H   0  1  N  N  N   1.434  50.087  57.120   6.437   2.362   2.057  H25  HXN  49  
HXN  H26  H26  H   0  1  N  N  N   0.839  51.365  58.233   5.590   2.717   0.532  H26  HXN  50  
#   #
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
HXN  N4   C11  TRIP  N  N   1  
HXN  C11  C10  SING  N  N   2  
HXN  C1   N    SING  N  N   3  
HXN  C    N    SING  N  N   4  
HXN  N    C2   SING  N  N   5  
HXN  C10  C9   SING  N  N   6  
HXN  C8   N3   SING  N  N   7  
HXN  C9   N3   SING  N  N   8  
HXN  C2   C3   SING  N  N   9  
HXN  N3   C7   SING  N  N  10  
HXN  C3   C4   SING  N  N  11  
HXN  C7   N2   DOUB  Y  N  12  
HXN  C7   C12  SING  Y  N  13  
HXN  C13  C12  DOUB  Y  N  14  
HXN  C13  C14  SING  Y  N  15  
HXN  N2   C6   SING  Y  N  16  
HXN  BR   C14  SING  N  N  17  
HXN  C12  C17  SING  Y  N  18  
HXN  C14  C15  DOUB  Y  N  19  
HXN  C4   N1   SING  N  N  20  
HXN  C6   N1   SING  N  N  21  
HXN  C6   N5   DOUB  Y  N  22  
HXN  N1   C5   SING  N  N  23  
HXN  C17  N5   SING  Y  N  24  
HXN  C17  C16  DOUB  Y  N  25  
HXN  C15  C16  SING  Y  N  26  
HXN  C13  H1   SING  N  N  27  
HXN  C15  H2   SING  N  N  28  
HXN  C16  H3   SING  N  N  29  
HXN  C9   H4   SING  N  N  30  
HXN  C9   H5   SING  N  N  31  
HXN  C10  H6   SING  N  N  32  
HXN  C10  H7   SING  N  N  33  
HXN  C8   H8   SING  N  N  34  
HXN  C8   H9   SING  N  N  35  
HXN  C8   H10  SING  N  N  36  
HXN  C5   H11  SING  N  N  37  
HXN  C5   H12  SING  N  N  38  
HXN  C5   H13  SING  N  N  39  
HXN  C4   H14  SING  N  N  40  
HXN  C4   H15  SING  N  N  41  
HXN  C3   H16  SING  N  N  42  
HXN  C3   H17  SING  N  N  43  
HXN  C2   H18  SING  N  N  44  
HXN  C2   H19  SING  N  N  45  
HXN  C1   H21  SING  N  N  46  
HXN  C1   H22  SING  N  N  47  
HXN  C1   H23  SING  N  N  48  
HXN  C    H24  SING  N  N  49  
HXN  C    H25  SING  N  N  50  
HXN  C    H26  SING  N  N  51  
#   #
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
HXN  InChI             InChI                 1.03   "InChI=1S/C18H25BrN6/c1-23(2)10-6-12-25(4)18-21-16-8-7-14(19)13-15(16)17(22-18)24(3)11-5-9-20/h7-8,13H,5-6,10-12H2,1-4H3"  
HXN  InChIKey          InChI                 1.03   YQHWFKUKSRPCIG-UHFFFAOYSA-N  
HXN  SMILES_CANONICAL  CACTVS                3.385  "CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#N"  
HXN  SMILES            CACTVS                3.385  "CN(C)CCCN(C)c1nc2ccc(Br)cc2c(n1)N(C)CCC#N"  
HXN  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CN(C)CCCN(C)c1nc2ccc(cc2c(n1)N(C)CCC#N)Br"  
HXN  SMILES            "OpenEye OEToolkits"  2.0.6  "CN(C)CCCN(C)c1nc2ccc(cc2c(n1)N(C)CCC#N)Br"  
#
_pdbx_chem_comp_identifier.comp_id          HXN
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "3-[[6-bromanyl-2-[3-(dimethylamino)propyl-methyl-amino]quinazolin-4-yl]-methyl-amino]propanenitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HXN  "Create component"  2019-01-02  EBI   
HXN  "Initial release"   2020-05-06  RCSB  
##
