data_VKW
#

_chem_comp.id                                   VKW
_chem_comp.name                                 "8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H25 Cl N6 O"
_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                       400.905
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VKW
_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       7ONR
_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
VKW  C1   C1   C   0  1  Y  N  N   3.472  42.261  10.287  -7.009  -1.291  -0.082  C1   VKW   1  
VKW  C2   C2   C   0  1  Y  N  N   3.044  42.478   9.014  -7.124  -0.634   1.084  C2   VKW   2  
VKW  C3   C3   C   0  1  Y  N  N   5.128  41.906   8.748  -5.344   0.133   0.116  C3   VKW   3  
VKW  C7   C4   C   0  1  N  N  N   7.808  40.573   6.456  -2.689   2.643   0.619  C7   VKW   4  
VKW  C8   C5   C   0  1  N  N  N   6.436  41.144   6.805  -3.917   1.799   0.968  C8   VKW   5  
VKW  C9   C6   C   0  1  N  N  N  10.185  41.086   6.325  -0.322   2.534   0.115  C9   VKW   6  
VKW  C10  C7   C   0  1  N  N  N  11.240  42.183   6.243   0.889   1.600   0.119  C10  VKW   7  
VKW  C11  C8   C   0  1  N  N  N  12.491  41.699   5.527   2.158   2.409  -0.156  C11  VKW   8  
VKW  C12  C9   C   0  1  N  N  N  13.738  42.469   5.796   3.352   1.489  -0.153  C12  VKW   9  
VKW  C13  C10  C   0  1  N  N  N  15.066  44.390   5.104   5.683   1.241  -0.383  C13  VKW  10  
VKW  C14  C11  C   0  1  Y  N  N  16.007  43.983   6.169   5.493  -0.197  -0.142  C14  VKW  11  
VKW  C15  C12  C   0  1  Y  N  N  17.178  44.712   6.406   6.562  -1.090  -0.134  C15  VKW  12  
VKW  C16  C13  C   0  1  Y  N  N  18.057  44.318   7.407   6.328  -2.428   0.097  C16  VKW  13  
VKW  C19  C14  C   0  1  Y  N  N  15.718  42.844   6.944   4.179  -0.663   0.085  C19  VKW  14  
VKW  CL   CL1  CL  0  0  N  N  N  16.296  41.074   8.918   2.361  -2.621   0.598  CL   VKW  15  
VKW  C18  C15  C   0  1  Y  N  N  16.626  42.475   7.942   3.967  -2.024   0.317  C18  VKW  16  
VKW  C17  C16  C   0  1  Y  N  N  17.786  43.197   8.179   5.038  -2.891   0.321  C17  VKW  17  
VKW  O    O1   O   0  1  N  N  N  15.231  45.364   4.378   6.789   1.708  -0.586  O    VKW  18  
VKW  N4   N1   N   0  1  N  N  N  13.952  43.596   4.971   4.580   2.025  -0.376  N4   VKW  19  
VKW  N5   N2   N   0  1  N  N  N  14.566  42.075   6.756   3.154   0.225   0.067  N5   VKW  20  
VKW  N3   N3   N   0  1  N  N  N   8.861  41.552   6.753  -1.541   1.757   0.379  N3   VKW  21  
VKW  C6   C17  C   0  1  N  N  N   8.827  41.878   8.183  -1.819   0.824  -0.721  C6   VKW  22  
VKW  C5   C18  C   0  1  N  N  N   7.495  42.507   8.542  -3.048  -0.020  -0.373  C5   VKW  23  
VKW  N2   N4   N   0  1  N  N  N   6.399  41.586   8.211  -4.196   0.866  -0.133  N2   VKW  24  
VKW  N    N5   N   0  1  Y  N  N   4.048  42.262   8.105  -6.099   0.229   1.185  N    VKW  25  
VKW  N1   N6   N   0  1  Y  N  N   4.844  41.885  10.101  -5.877  -0.814  -0.703  N1   VKW  26  
VKW  C4   C19  C   0  1  N  N  N   5.757  41.543  11.197  -5.351  -1.238  -2.002  C4   VKW  27  
VKW  C    C20  C   0  1  N  N  N   2.744  42.372  11.587  -7.939  -2.354  -0.608  C    VKW  28  
VKW  H1   H1   H   0  1  N  N  N   2.041  42.782   8.752  -7.906  -0.775   1.815  H1   VKW  29  
VKW  H2   H2   H   0  1  N  N  N   7.835  40.325   5.385  -2.891   3.226  -0.279  H2   VKW  30  
VKW  H3   H3   H   0  1  N  N  N   7.983  39.662   7.048  -2.463   3.315   1.447  H3   VKW  31  
VKW  H4   H4   H   0  1  N  N  N   6.225  42.003   6.151  -3.724   1.236   1.881  H4   VKW  32  
VKW  H5   H5   H   0  1  N  N  N   5.672  40.368   6.650  -4.776   2.452   1.117  H5   VKW  33  
VKW  H6   H6   H   0  1  N  N  N  10.084  40.630   5.329  -0.199   3.291   0.890  H6   VKW  34  
VKW  H7   H7   H   0  1  N  N  N  10.532  40.328   7.042  -0.404   3.019  -0.857  H7   VKW  35  
VKW  H8   H8   H   0  1  N  N  N  11.510  42.496   7.262   0.971   1.115   1.091  H8   VKW  36  
VKW  H9   H9   H   0  1  N  N  N  10.823  43.040   5.694   0.766   0.842  -0.656  H9   VKW  37  
VKW  H10  H10  H   0  1  N  N  N  12.297  41.741   4.445   2.076   2.894  -1.129  H10  VKW  38  
VKW  H11  H11  H   0  1  N  N  N  12.668  40.656   5.828   2.281   3.166   0.618  H11  VKW  39  
VKW  H12  H12  H   0  1  N  N  N  17.399  45.584   5.808   7.568  -0.736  -0.308  H12  VKW  40  
VKW  H13  H13  H   0  1  N  N  N  18.957  44.888   7.586   7.155  -3.123   0.104  H13  VKW  41  
VKW  H14  H14  H   0  1  N  N  N  18.471  42.890   8.956   4.873  -3.943   0.500  H14  VKW  42  
VKW  H15  H15  H   0  1  N  N  N  13.274  43.822   4.271   4.667   2.979  -0.531  H15  VKW  43  
VKW  H17  H17  H   0  1  N  N  N   8.965  40.958   8.769  -2.012   1.387  -1.635  H17  VKW  44  
VKW  H18  H18  H   0  1  N  N  N   9.637  42.585   8.414  -0.960   0.171  -0.871  H18  VKW  45  
VKW  H19  H19  H   0  1  N  N  N   7.474  42.726   9.620  -3.274  -0.692  -1.200  H19  VKW  46  
VKW  H20  H20  H   0  1  N  N  N   7.369  43.442   7.976  -2.845  -0.604   0.525  H20  VKW  47  
VKW  H21  H21  H   0  1  N  N  N   5.225  41.622  12.156  -4.654  -2.064  -1.860  H21  VKW  48  
VKW  H22  H22  H   0  1  N  N  N   6.121  40.513  11.063  -6.173  -1.563  -2.639  H22  VKW  49  
VKW  H23  H23  H   0  1  N  N  N   6.611  42.237  11.193  -4.833  -0.403  -2.475  H23  VKW  50  
VKW  H24  H24  H   0  1  N  N  N   2.282  41.405  11.833  -8.728  -1.887  -1.199  H24  VKW  51  
VKW  H25  H25  H   0  1  N  N  N   3.452  42.652  12.381  -7.380  -3.049  -1.234  H25  VKW  52  
VKW  H26  H26  H   0  1  N  N  N   1.962  43.141  11.505  -8.383  -2.895   0.228  H26  VKW  53  
#   #
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
VKW  O    C13  DOUB  N  N   1  
VKW  N4   C13  SING  N  N   2  
VKW  N4   C12  SING  N  N   3  
VKW  C13  C14  SING  N  N   4  
VKW  C11  C12  SING  N  N   5  
VKW  C11  C10  SING  N  N   6  
VKW  C12  N5   DOUB  N  N   7  
VKW  C14  C15  DOUB  Y  N   8  
VKW  C14  C19  SING  Y  N   9  
VKW  C10  C9   SING  N  N  10  
VKW  C9   N3   SING  N  N  11  
VKW  C15  C16  SING  Y  N  12  
VKW  C7   N3   SING  N  N  13  
VKW  C7   C8   SING  N  N  14  
VKW  N3   C6   SING  N  N  15  
VKW  N5   C19  SING  N  N  16  
VKW  C8   N2   SING  N  N  17  
VKW  C19  C18  DOUB  Y  N  18  
VKW  C16  C17  DOUB  Y  N  19  
VKW  C18  C17  SING  Y  N  20  
VKW  C18  CL   SING  N  N  21  
VKW  N    C3   DOUB  Y  N  22  
VKW  N    C2   SING  Y  N  23  
VKW  C6   C5   SING  N  N  24  
VKW  N2   C5   SING  N  N  25  
VKW  N2   C3   SING  N  N  26  
VKW  C3   N1   SING  Y  N  27  
VKW  C2   C1   DOUB  Y  N  28  
VKW  N1   C1   SING  Y  N  29  
VKW  N1   C4   SING  N  N  30  
VKW  C1   C    SING  N  N  31  
VKW  C2   H1   SING  N  N  32  
VKW  C7   H2   SING  N  N  33  
VKW  C7   H3   SING  N  N  34  
VKW  C8   H4   SING  N  N  35  
VKW  C8   H5   SING  N  N  36  
VKW  C9   H6   SING  N  N  37  
VKW  C9   H7   SING  N  N  38  
VKW  C10  H8   SING  N  N  39  
VKW  C10  H9   SING  N  N  40  
VKW  C11  H10  SING  N  N  41  
VKW  C11  H11  SING  N  N  42  
VKW  C15  H12  SING  N  N  43  
VKW  C16  H13  SING  N  N  44  
VKW  C17  H14  SING  N  N  45  
VKW  N4   H15  SING  N  N  46  
VKW  C6   H17  SING  N  N  47  
VKW  C6   H18  SING  N  N  48  
VKW  C5   H19  SING  N  N  49  
VKW  C5   H20  SING  N  N  50  
VKW  C4   H21  SING  N  N  51  
VKW  C4   H22  SING  N  N  52  
VKW  C4   H23  SING  N  N  53  
VKW  C    H24  SING  N  N  54  
VKW  C    H25  SING  N  N  55  
VKW  C    H26  SING  N  N  56  
#   #
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
VKW  InChI             InChI                 1.03   "InChI=1S/C20H25ClN6O/c1-14-13-22-20(25(14)2)27-11-9-26(10-12-27)8-4-7-17-23-18-15(19(28)24-17)5-3-6-16(18)21/h3,5-6,13H,4,7-12H2,1-2H3,(H,23,24,28)"  
VKW  InChIKey          InChI                 1.03   HVYNZDGGVRBTFE-UHFFFAOYSA-N  
VKW  SMILES_CANONICAL  CACTVS                3.385  "Cn1c(C)cnc1N2CCN(CCCC3=Nc4c(Cl)cccc4C(=O)N3)CC2"  
VKW  SMILES            CACTVS                3.385  "Cn1c(C)cnc1N2CCN(CCCC3=Nc4c(Cl)cccc4C(=O)N3)CC2"  
VKW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cnc(n1C)N2CCN(CC2)CCCC3=Nc4c(cccc4Cl)C(=O)N3"  
VKW  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cnc(n1C)N2CCN(CC2)CCCC3=Nc4c(cccc4Cl)C(=O)N3"  
#
_pdbx_chem_comp_identifier.comp_id          VKW
_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       "8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VKW  "Create component"  2021-05-26  PDBE  
VKW  "Initial release"   2021-09-15  RCSB  
##
