data_CQF
#

_chem_comp.id                                   CQF
_chem_comp.name                                 "(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H21 Cl N6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-13
_chem_comp.pdbx_modified_date                   2019-09-13
_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                       404.895
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CQF
_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       6K04
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
CQF  C01   C1   C   0  1  Y  N  N   6.630  71.870  -2.199   2.236  -0.808   1.434  C01   CQF   1  
CQF  C02   C2   C   0  1  Y  N  N   7.963  72.503  -2.616   2.569  -0.293   0.182  C02   CQF   2  
CQF  C03   C3   C   0  1  Y  N  N   8.849  71.938  -3.721   1.669  -0.390  -0.878  C03   CQF   3  
CQF  C04   C4   C   0  1  Y  N  N   8.345  70.691  -4.440   0.446  -0.996  -0.684  C04   CQF   4  
CQF  C05   C5   C   0  1  Y  N  N   7.070  70.094  -4.035   0.143  -1.552   0.555  C05   CQF   5  
CQF  C06   C6   C   0  1  Y  N  N   6.167  70.629  -2.935   1.022  -1.443   1.615  C06   CQF   6  
CQF  C07   C7   C   0  1  N  N  R   9.217  70.084  -5.551  -0.598  -0.999  -1.758  C07   CQF   7  
CQF  C08   C8   C   0  1  N  N  N   8.602  70.165  -6.934  -0.669  -2.323  -2.532  C08   CQF   8  
CQF  C09   C9   C   0  1  N  N  N   7.103  70.017  -6.927  -0.577  -3.484  -1.528  C09   CQF   9  
CQF  C10   C10  C   0  1  Y  N  N   6.632  68.831  -6.070  -1.405  -3.185  -0.311  C10   CQF  10  
CQF  C14   C11  C   0  1  Y  N  N   6.138  67.732  -4.257  -2.024  -2.295   1.572  C14   CQF  11  
CQF  C15   C12  C   0  1  N  N  N   5.952  67.391  -2.788  -2.078  -1.467   2.830  C15   CQF  12  
CQF  C16   C13  C   0  1  Y  N  N   8.416  73.727  -1.874   3.886   0.361  -0.022  C16   CQF  13  
CQF  C17   C14  C   0  1  Y  N  N   7.901  74.142  -0.686   4.859   0.525   0.920  C17   CQF  14  
CQF  C20   C15  C   0  1  Y  N  N   9.414  74.571  -2.252   4.360   0.918  -1.225  C20   CQF  15  
CQF  C21   C16  C   0  1  N  N  N   8.338  76.030   0.858   7.150   1.539   0.981  C21   CQF  16  
CQF  C23   C17  C   0  1  Y  N  N  11.519  70.481  -4.738  -2.261   0.554  -0.774  C23   CQF  17  
CQF  C24   C18  C   0  1  Y  N  N  12.892  70.996  -5.110  -1.381   1.607  -0.992  C24   CQF  18  
CQF  C25   C19  C   0  1  Y  N  N  14.044  70.685  -4.193  -1.738   2.890  -0.631  C25   CQF  19  
CQF  C26   C20  C   0  1  Y  N  N  13.760  69.879  -2.945  -2.972   3.129  -0.051  C26   CQF  20  
CQF  C27   C21  C   0  1  Y  N  N  12.389  69.381  -2.566  -3.851   2.083   0.167  C27   CQF  21  
CQF  C28   C22  C   0  1  Y  N  N  11.240  69.685  -3.485  -3.498   0.797  -0.192  C28   CQF  22  
CQF  N11   N1   N   0  1  Y  N  N   6.620  68.900  -4.747  -1.047  -2.289   0.646  N11   CQF  23  
CQF  N12   N2   N   0  1  Y  N  N   6.168  67.634  -6.441  -2.546  -3.690   0.051  N12   CQF  24  
CQF  N13   N3   N   0  1  Y  N  N   5.864  66.965  -5.291  -2.920  -3.164   1.168  N13   CQF  25  
CQF  N18   N4   N   0  1  Y  N  N   8.559  75.241  -0.341   5.892   1.162   0.332  N18   CQF  26  
CQF  N19   N5   N   0  1  Y  N  N   9.504  75.510  -1.320   5.557   1.396  -1.007  N19   CQF  27  
CQF  N22   N6   N   0  1  N  N  N  10.463  70.795  -5.633  -1.904  -0.745  -1.145  N22   CQF  28  
CQF  CL2   CL1  CL  0  0  N  N  N  15.090  69.513  -1.875  -3.418   4.744   0.403  CL29  CQF  29  
CQF  H011  H1   H   0  0  N  N  N   6.038  72.297  -1.403   2.927  -0.715   2.259  H011  CQF  30  
CQF  H031  H2   H   0  0  N  N  N   9.790  72.400  -3.982   1.929   0.009  -1.847  H031  CQF  31  
CQF  H061  H3   H   0  0  N  N  N   5.234  70.144  -2.688   0.759  -1.845   2.583  H061  CQF  32  
CQF  H071  H4   H   0  0  N  N  N   9.405  69.028  -5.309  -0.380  -0.195  -2.461  H071  CQF  33  
CQF  H082  H5   H   0  0  N  N  N   9.029  69.363  -7.554  -1.614  -2.380  -3.072  H082  CQF  34  
CQF  H081  H6   H   0  0  N  N  N   8.855  71.142  -7.372   0.161  -2.381  -3.235  H081  CQF  35  
CQF  H092  H7   H   0  0  N  N  N   6.659  70.940  -6.526  -0.943  -4.397  -1.997  H092  CQF  36  
CQF  H091  H8   H   0  0  N  N  N   6.759  69.864  -7.961   0.462  -3.624  -1.232  H091  CQF  37  
CQF  H153  H9   H   0  0  N  N  N   5.540  66.375  -2.696  -2.581  -0.522   2.622  H153  CQF  38  
CQF  H151  H10  H   0  0  N  N  N   6.923  67.441  -2.274  -2.628  -2.009   3.599  H151  CQF  39  
CQF  H152  H11  H   0  0  N  N  N   5.258  68.111  -2.330  -1.064  -1.270   3.179  H152  CQF  40  
CQF  H171  H12  H   0  0  N  N  N   7.107  73.667  -0.129   4.811   0.204   1.950  H171  CQF  41  
CQF  H201  H13  H   0  0  N  N  N  10.019  74.491  -3.143   3.828   0.946  -2.165  H201  CQF  42  
CQF  H212  H14  H   0  0  N  N  N   9.038  76.879   0.873   7.870   0.728   0.878  H212  CQF  43  
CQF  H211  H15  H   0  0  N  N  N   7.304  76.407   0.864   7.547   2.438   0.509  H211  CQF  44  
CQF  H213  H16  H   0  0  N  N  N   8.504  75.402   1.746   6.970   1.734   2.038  H213  CQF  45  
CQF  H241  H17  H   0  0  N  N  N  13.042  71.572  -6.011  -0.417   1.421  -1.444  H241  CQF  46  
CQF  H251  H18  H   0  0  N  N  N  15.043  71.027  -4.419  -1.054   3.709  -0.800  H251  CQF  47  
CQF  H271  H19  H   0  0  N  N  N  12.236  68.819  -1.656  -4.813   2.272   0.620  H271  CQF  48  
CQF  H281  H20  H   0  0  N  N  N  10.241  69.344  -3.256  -4.185  -0.020  -0.022  H281  CQF  49  
CQF  H221  H21  H   0  0  N  N  N  10.816  70.653  -6.558  -2.520  -1.479  -0.996  H221  CQF  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
CQF  C08  C09   SING  N  N   1  
CQF  C08  C07   SING  N  N   2  
CQF  C09  C10   SING  N  N   3  
CQF  N12  C10   DOUB  Y  N   4  
CQF  N12  N13   SING  Y  N   5  
CQF  C10  N11   SING  Y  N   6  
CQF  N22  C07   SING  N  N   7  
CQF  N22  C23   SING  N  N   8  
CQF  C07  C04   SING  N  N   9  
CQF  N13  C14   DOUB  Y  N  10  
CQF  C24  C23   DOUB  Y  N  11  
CQF  C24  C25   SING  Y  N  12  
CQF  N11  C14   SING  Y  N  13  
CQF  N11  C05   SING  N  N  14  
CQF  C23  C28   SING  Y  N  15  
CQF  C04  C05   DOUB  Y  N  16  
CQF  C04  C03   SING  Y  N  17  
CQF  C14  C15   SING  N  N  18  
CQF  C25  C26   DOUB  Y  N  19  
CQF  C05  C06   SING  Y  N  20  
CQF  C03  C02   DOUB  Y  N  21  
CQF  C28  C27   DOUB  Y  N  22  
CQF  C26  C27   SING  Y  N  23  
CQF  C26  CL2   SING  N  N  24  
CQF  C06  C01   DOUB  Y  N  25  
CQF  C02  C01   SING  Y  N  26  
CQF  C02  C16   SING  N  N  27  
CQF  C20  C16   SING  Y  N  28  
CQF  C20  N19   DOUB  Y  N  29  
CQF  C16  C17   DOUB  Y  N  30  
CQF  N19  N18   SING  Y  N  31  
CQF  C17  N18   SING  Y  N  32  
CQF  N18  C21   SING  N  N  33  
CQF  C01  H011  SING  N  N  34  
CQF  C03  H031  SING  N  N  35  
CQF  C06  H061  SING  N  N  36  
CQF  C07  H071  SING  N  N  37  
CQF  C08  H082  SING  N  N  38  
CQF  C08  H081  SING  N  N  39  
CQF  C09  H092  SING  N  N  40  
CQF  C09  H091  SING  N  N  41  
CQF  C15  H153  SING  N  N  42  
CQF  C15  H151  SING  N  N  43  
CQF  C15  H152  SING  N  N  44  
CQF  C17  H171  SING  N  N  45  
CQF  C20  H201  SING  N  N  46  
CQF  C21  H212  SING  N  N  47  
CQF  C21  H211  SING  N  N  48  
CQF  C21  H213  SING  N  N  49  
CQF  C24  H241  SING  N  N  50  
CQF  C25  H251  SING  N  N  51  
CQF  C27  H271  SING  N  N  52  
CQF  C28  H281  SING  N  N  53  
CQF  N22  H221  SING  N  N  54  
#   #
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
CQF  InChI             InChI                 1.03   "InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1"  
CQF  InChIKey          InChI                 1.03   MDRXOFSNECSECW-HXUWFJFHSA-N  
CQF  SMILES_CANONICAL  CACTVS                3.385  "Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[C@@H](Nc5ccc(Cl)cc5)c3c2"  
CQF  SMILES            CACTVS                3.385  "Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2"  
CQF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1nnc2n1-c3ccc(cc3[C@@H](CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C"  
CQF  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1nnc2n1-c3ccc(cc3C(CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C"  
#
_pdbx_chem_comp_identifier.comp_id          CQF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CQF  "Create component"  2019-05-13  PDBJ  
CQF  "Initial release"   2019-09-18  RCSB  
##
