data_VKQ
#

_chem_comp.id                                   VKQ
_chem_comp.name                                 "5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H27 N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-26
_chem_comp.pdbx_modified_date                   2021-09-10
_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                       405.493
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VKQ
_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       7ONT
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
VKQ  C1   C1   C  0  1  N  N  N  23.873  28.532  38.063  -7.669   2.200   0.621  C1   VKQ   1  
VKQ  C2   C2   C  0  1  N  N  N  25.142  27.905  37.539  -6.521   1.302   0.241  C2   VKQ   2  
VKQ  C3   C3   C  0  1  N  N  N  25.561  28.064  36.252  -5.859   0.609   1.200  C3   VKQ   3  
VKQ  C7   C4   C  0  1  Y  N  N  29.159  26.229  34.962  -2.652  -1.871  -0.010  C7   VKQ   4  
VKQ  C8   C5   C  0  1  Y  N  N  28.702  26.075  36.271  -3.352  -1.156  -0.958  C8   VKQ   5  
VKQ  C9   C6   C  0  1  Y  N  N  27.517  26.696  36.674  -4.406  -0.337  -0.566  C9   VKQ   6  
VKQ  C10  C7   C  0  1  N  N  N  25.921  27.100  38.477  -6.142   1.181  -1.113  C10  VKQ   7  
VKQ  C11  C8   C  0  1  N  N  N  30.437  25.560  34.498  -1.510  -2.756  -0.438  C11  VKQ   8  
VKQ  C12  C9   C  0  1  N  N  N  31.766  27.549  34.049   0.830  -2.738  -1.058  C12  VKQ   9  
VKQ  C13  C10  C  0  1  N  N  N  33.046  28.286  34.397   2.091  -1.871  -1.097  C13  VKQ  10  
VKQ  C14  C11  C  0  1  N  N  N  34.170  26.121  34.680   1.361  -0.721   0.905  C14  VKQ  11  
VKQ  C15  C12  C  0  1  N  N  N  32.846  25.424  34.380   0.101  -1.589   0.943  C15  VKQ  12  
VKQ  C16  C13  C  0  1  Y  N  N  35.428  28.080  33.811   3.635  -0.744   0.283  C16  VKQ  13  
VKQ  C19  C14  C  0  1  Y  N  N  37.770  29.383  33.252   5.958   0.682   0.220  C19  VKQ  14  
VKQ  C20  C15  C  0  1  Y  N  N  35.473  29.294  33.139   4.309  -0.472  -0.908  C20  VKQ  15  
VKQ  C21  C16  C  0  1  N  N  N  39.041  30.123  32.926   7.218   1.454   0.170  C21  VKQ  16  
VKQ  C22  C17  C  0  1  N  N  N  40.011  32.152  31.978   9.071   2.443  -1.064  C22  VKQ  17  
VKQ  O1   O1   O  0  1  N  N  N  40.141  29.670  33.238   7.707   1.885   1.195  O1   VKQ  18  
VKQ  N4   N1   N  0  1  N  N  N  38.887  31.278  32.281   7.823   1.679  -1.013  N4   VKQ  19  
VKQ  C18  C18  C  0  1  Y  N  N  37.831  28.169  33.928   5.338   0.453   1.449  C18  VKQ  20  
VKQ  C17  C19  C  0  1  Y  N  N  36.644  27.515  34.208   4.159  -0.269   1.485  C17  VKQ  21  
VKQ  N3   N2   N  0  1  Y  N  N  36.611  29.943  32.858   5.426   0.218  -0.905  N3   VKQ  22  
VKQ  N2   N3   N  0  1  N  N  N  34.212  27.455  34.066   2.452  -1.475   0.272  N2   VKQ  23  
VKQ  N1   N4   N  0  1  N  N  N  31.698  26.265  34.775  -0.261  -1.984  -0.425  N1   VKQ  24  
VKQ  C6   C20  C  0  1  Y  N  N  28.404  26.990  34.065  -2.996  -1.792   1.333  C6   VKQ  25  
VKQ  C5   C21  C  0  1  Y  N  N  27.231  27.605  34.464  -4.027  -0.995   1.741  C5   VKQ  26  
VKQ  C4   C22  C  0  1  Y  N  N  26.761  27.467  35.772  -4.748  -0.255   0.797  C4   VKQ  27  
VKQ  N    N5   N  0  1  N  N  N  27.058  26.548  37.978  -5.123   0.389  -1.493  N    VKQ  28  
VKQ  O    O2   O  0  1  N  N  N  25.613  26.906  39.653  -6.753   1.809  -1.960  O    VKQ  29  
VKQ  C    C23  C  0  1  N  N  N  23.045  29.310  37.019  -7.162   3.635   0.786  C    VKQ  30  
VKQ  H1   H1   H  0  1  N  N  N  24.146  29.229  38.869  -8.428   2.171  -0.161  H1   VKQ  31  
VKQ  H2   H2   H  0  1  N  N  N  23.240  27.730  38.470  -8.102   1.858   1.561  H2   VKQ  32  
VKQ  H3   H3   H  0  1  N  N  N  24.965  28.660  35.577  -6.144   0.693   2.238  H3   VKQ  33  
VKQ  H4   H4   H  0  1  N  N  N  29.264  25.476  36.973  -3.077  -1.224  -2.000  H4   VKQ  34  
VKQ  H5   H5   H  0  1  N  N  N  30.364  25.425  33.409  -1.425  -3.597   0.252  H5   VKQ  35  
VKQ  H6   H6   H  0  1  N  N  N  30.493  24.576  34.986  -1.697  -3.130  -1.444  H6   VKQ  36  
VKQ  H7   H7   H  0  1  N  N  N  30.902  28.170  34.329   0.544  -3.009  -2.074  H7   VKQ  37  
VKQ  H8   H8   H  0  1  N  N  N  31.742  27.355  32.966   1.029  -3.642  -0.483  H8   VKQ  38  
VKQ  H9   H9   H  0  1  N  N  N  33.093  29.224  33.824   2.909  -2.438  -1.539  H9   VKQ  39  
VKQ  H10  H10  H  0  1  N  N  N  33.054  28.513  35.473   1.901  -0.980  -1.695  H10  VKQ  40  
VKQ  H11  H11  H  0  1  N  N  N  34.995  25.514  34.279   1.163   0.183   0.329  H11  VKQ  41  
VKQ  H12  H12  H  0  1  N  N  N  34.285  26.222  35.769   1.647  -0.450   1.921  H12  VKQ  42  
VKQ  H13  H13  H  0  1  N  N  N  32.785  25.218  33.301   0.291  -2.480   1.541  H13  VKQ  43  
VKQ  H14  H14  H  0  1  N  N  N  32.805  24.476  34.937  -0.718  -1.021   1.386  H14  VKQ  44  
VKQ  H15  H15  H  0  1  N  N  N  34.540  29.739  32.826   3.907  -0.834  -1.843  H15  VKQ  45  
VKQ  H16  H16  H  0  1  N  N  N  39.650  33.043  31.444   9.832   1.936  -0.471  H16  VKQ  46  
VKQ  H17  H17  H  0  1  N  N  N  40.500  32.459  32.915   9.408   2.521  -2.097  H17  VKQ  47  
VKQ  H18  H18  H  0  1  N  N  N  40.734  31.614  31.346   8.902   3.442  -0.660  H18  VKQ  48  
VKQ  H19  H19  H  0  1  N  N  N  37.969  31.554  31.995   7.432   1.334  -1.832  H19  VKQ  49  
VKQ  H20  H20  H  0  1  N  N  N  38.780  27.748  34.227   5.772   0.836   2.360  H20  VKQ  50  
VKQ  H21  H21  H  0  1  N  N  N  36.657  26.571  34.732   3.657  -0.461   2.421  H21  VKQ  51  
VKQ  H23  H23  H  0  1  N  N  N  28.742  27.099  33.045  -2.439  -2.362   2.062  H23  VKQ  52  
VKQ  H24  H24  H  0  1  N  N  N  26.672  28.199  33.756  -4.285  -0.936   2.788  H24  VKQ  53  
VKQ  H25  H25  H  0  1  N  N  N  27.609  25.990  38.599  -4.886   0.332  -2.432  H25  VKQ  54  
VKQ  H26  H26  H  0  1  N  N  N  22.146  29.725  37.498  -6.403   3.664   1.568  H26  VKQ  55  
VKQ  H27  H27  H  0  1  N  N  N  23.652  30.129  36.606  -6.729   3.977  -0.154  H27  VKQ  56  
VKQ  H28  H28  H  0  1  N  N  N  22.747  28.630  36.207  -7.993   4.284   1.061  H28  VKQ  57  
#   #
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
VKQ  C22  N4   SING  N  N   1  
VKQ  N4   C21  SING  N  N   2  
VKQ  N3   C20  DOUB  Y  N   3  
VKQ  N3   C19  SING  Y  N   4  
VKQ  C21  O1   DOUB  N  N   5  
VKQ  C21  C19  SING  N  N   6  
VKQ  C20  C16  SING  Y  N   7  
VKQ  C19  C18  DOUB  Y  N   8  
VKQ  C16  N2   SING  N  N   9  
VKQ  C16  C17  DOUB  Y  N  10  
VKQ  C18  C17  SING  Y  N  11  
VKQ  C12  C13  SING  N  N  12  
VKQ  C12  N1   SING  N  N  13  
VKQ  C6   C5   DOUB  Y  N  14  
VKQ  C6   C7   SING  Y  N  15  
VKQ  N2   C13  SING  N  N  16  
VKQ  N2   C14  SING  N  N  17  
VKQ  C15  C14  SING  N  N  18  
VKQ  C15  N1   SING  N  N  19  
VKQ  C5   C4   SING  Y  N  20  
VKQ  C11  N1   SING  N  N  21  
VKQ  C11  C7   SING  N  N  22  
VKQ  C7   C8   DOUB  Y  N  23  
VKQ  C4   C3   SING  N  N  24  
VKQ  C4   C9   DOUB  Y  N  25  
VKQ  C3   C2   DOUB  N  N  26  
VKQ  C8   C9   SING  Y  N  27  
VKQ  C9   N    SING  N  N  28  
VKQ  C    C1   SING  N  N  29  
VKQ  C2   C1   SING  N  N  30  
VKQ  C2   C10  SING  N  N  31  
VKQ  N    C10  SING  N  N  32  
VKQ  C10  O    DOUB  N  N  33  
VKQ  C1   H1   SING  N  N  34  
VKQ  C1   H2   SING  N  N  35  
VKQ  C3   H3   SING  N  N  36  
VKQ  C8   H4   SING  N  N  37  
VKQ  C11  H5   SING  N  N  38  
VKQ  C11  H6   SING  N  N  39  
VKQ  C12  H7   SING  N  N  40  
VKQ  C12  H8   SING  N  N  41  
VKQ  C13  H9   SING  N  N  42  
VKQ  C13  H10  SING  N  N  43  
VKQ  C14  H11  SING  N  N  44  
VKQ  C14  H12  SING  N  N  45  
VKQ  C15  H13  SING  N  N  46  
VKQ  C15  H14  SING  N  N  47  
VKQ  C20  H15  SING  N  N  48  
VKQ  C22  H16  SING  N  N  49  
VKQ  C22  H17  SING  N  N  50  
VKQ  C22  H18  SING  N  N  51  
VKQ  N4   H19  SING  N  N  52  
VKQ  C18  H20  SING  N  N  53  
VKQ  C17  H21  SING  N  N  54  
VKQ  C6   H23  SING  N  N  55  
VKQ  C5   H24  SING  N  N  56  
VKQ  N    H25  SING  N  N  57  
VKQ  C    H26  SING  N  N  58  
VKQ  C    H27  SING  N  N  59  
VKQ  C    H28  SING  N  N  60  
#   #
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
VKQ  InChI             InChI                 1.03   "InChI=1S/C23H27N5O2/c1-3-17-13-18-5-4-16(12-21(18)26-22(17)29)15-27-8-10-28(11-9-27)19-6-7-20(25-14-19)23(30)24-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,24,30)(H,26,29)"  
VKQ  InChIKey          InChI                 1.03   CEIZJAXIHJZKRG-UHFFFAOYSA-N  
VKQ  SMILES_CANONICAL  CACTVS                3.385  "CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O"  
VKQ  SMILES            CACTVS                3.385  "CCC1=Cc2ccc(CN3CCN(CC3)c4ccc(nc4)C(=O)NC)cc2NC1=O"  
VKQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC1=Cc2ccc(cc2NC1=O)CN3CCN(CC3)c4ccc(nc4)C(=O)NC"  
VKQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC1=Cc2ccc(cc2NC1=O)CN3CCN(CC3)c4ccc(nc4)C(=O)NC"  
#
_pdbx_chem_comp_identifier.comp_id          VKQ
_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       "5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VKQ  "Create component"  2021-05-26  PDBE  
VKQ  "Initial release"   2021-09-15  RCSB  
##
