data_VK5
#

_chem_comp.id                                   VK5
_chem_comp.name                                 "~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H35 N9 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-20
_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                       561.680
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VK5
_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       7OLX
_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
VK5  C1   C1   C  0  1  N  N  N  32.814  17.256  13.683  -1.610   6.758  -0.792  C1   VK5   1  
VK5  C2   C2   C  0  1  N  N  N  30.772  16.274  12.821  -3.492   5.234  -0.763  C2   VK5   2  
VK5  C3   C3   C  0  1  Y  N  N  29.538  16.580  13.635  -3.951   3.894  -0.250  C3   VK5   3  
VK5  N6   N1   N  0  1  Y  N  N  25.374   6.359  27.962   8.560  -0.132   0.734  N6   VK5   4  
VK5  C7   C4   C  0  1  Y  N  N  27.961  18.162  14.557  -4.810   2.546   1.534  C7   VK5   5  
VK5  C8   C5   C  0  1  Y  N  N  29.094  17.885  13.809  -4.389   3.770   1.057  C8   VK5   6  
VK5  C9   C6   C  0  1  Y  N  N  26.025  17.400  15.959  -5.239   0.115   1.199  C9   VK5   7  
VK5  C10  C7   C  0  1  Y  N  N  24.848  18.017  15.620  -6.066  -0.112   2.262  C10  VK5   8  
VK5  C11  C8   C  0  1  Y  N  N  24.598  17.471  17.681  -5.540  -2.056   1.454  C11  VK5   9  
VK5  C12  C9   C  0  1  Y  N  N  24.188  17.224  19.017  -5.378  -3.423   1.157  C12  VK5  10  
VK5  C13  C10  C  0  1  Y  N  N  25.039  16.587  19.863  -4.591  -3.790   0.109  C13  VK5  11  
VK5  C14  C11  C  0  1  Y  N  N  26.352  16.154  19.436  -3.953  -2.803  -0.660  C14  VK5  12  
VK5  C15  C12  C  0  1  N  N  N  27.328  15.444  20.340  -3.081  -3.204  -1.822  C15  VK5  13  
VK5  C16  C13  C  0  1  N  N  N  26.782  13.082  19.772  -1.385  -4.866  -0.926  C16  VK5  14  
VK5  C19  C14  C  0  1  Y  N  N  25.468  11.727  24.556   2.439  -1.055  -0.599  C19  VK5  15  
VK5  C20  C15  C  0  1  Y  N  N  25.809   9.462  24.890   4.401   0.029  -1.158  C20  VK5  16  
VK5  C21  C16  C  0  1  Y  N  N  25.020   9.444  26.033   5.004  -0.374   0.032  C21  VK5  17  
VK5  C22  C17  C  0  1  Y  N  N  24.438  10.641  26.435   4.275  -1.153   0.937  C22  VK5  18  
VK5  C24  C18  C  0  1  N  N  N  23.987  13.081  26.196   2.151  -2.333   1.555  C24  VK5  19  
VK5  C27  C19  C  0  1  N  N  N  27.327   7.566  27.146   7.467  -2.351   0.313  C27  VK5  20  
VK5  C30  C20  C  0  1  N  N  N  22.213   7.975  27.039   6.029   2.548   0.506  C30  VK5  21  
VK5  C31  C21  C  0  1  Y  N  N  26.724  16.397  18.164  -4.118  -1.496  -0.363  C31  VK5  22  
VK5  C29  C22  C  0  1  Y  N  N  23.637   7.587  27.241   6.857   1.289   0.544  C29  VK5  23  
VK5  N7   N2   N  0  1  Y  N  N  24.027   6.495  27.916   8.180   1.214   0.789  N7   VK5  24  
VK5  C28  C23  C  0  1  N  N  N  23.195   5.496  28.569   9.068   2.346   1.068  C28  VK5  25  
VK5  C26  C24  C  0  1  Y  N  N  25.852   7.392  27.298   7.503  -0.851   0.463  C26  VK5  26  
VK5  C25  C25  C  0  1  Y  N  N  24.789   8.207  26.817   6.403   0.019   0.336  C25  VK5  27  
VK5  N5   N3   N  0  1  Y  N  N  26.034  10.569  24.164   3.162  -0.316  -1.435  N5   VK5  28  
VK5  C23  C26  C  0  1  Y  N  N  24.641  11.812  25.717   2.977  -1.495   0.613  C23  VK5  29  
VK5  C18  C27  C  0  1  Y  N  N  25.763  12.896  23.708   1.051  -1.410  -0.953  C18  VK5  30  
VK5  O    O1   O  0  1  Y  N  N  26.166  12.714  22.410   0.487  -2.634  -0.851  O    VK5  31  
VK5  N3   N4   N  0  1  Y  N  N  25.692  14.143  24.035   0.136  -0.595  -1.418  N3   VK5  32  
VK5  N4   N5   N  0  1  Y  N  N  26.065  14.868  22.906  -0.957  -1.245  -1.613  N4   VK5  33  
VK5  C17  C28  C  0  1  Y  N  N  26.332  13.988  21.986  -0.784  -2.502  -1.273  C17  VK5  34  
VK5  N2   N6   N  0  1  N  N  N  26.729  14.174  20.734  -1.731  -3.503  -1.339  N2   VK5  35  
VK5  N8   N7   N  0  1  Y  N  N  25.866  17.044  17.296  -4.904  -1.117   0.685  N8   VK5  36  
VK5  N1   N8   N  0  1  Y  N  N  23.968  18.065  16.668  -6.232  -1.425   2.395  N1   VK5  37  
VK5  C6   C29  C  0  1  Y  N  N  27.237  17.131  15.155  -4.794   1.430   0.694  C6   VK5  38  
VK5  C5   C30  C  0  1  Y  N  N  27.683  15.823  14.980  -4.357   1.564  -0.626  C5   VK5  39  
VK5  C4   C31  C  0  1  Y  N  N  28.816  15.557  14.231  -3.938   2.794  -1.089  C4   VK5  40  
VK5  N    N9   N  0  1  N  N  N  31.971  16.057  13.645  -2.050   5.382  -0.524  N    VK5  41  
VK5  C    C32  C  0  1  N  N  N  32.749  14.911  13.170  -1.282   4.419  -1.325  C    VK5  42  
VK5  H1   H1   H  0  1  N  N  N  33.700  17.062  14.305  -2.146   7.444  -0.135  H1   VK5  43  
VK5  H2   H2   H  0  1  N  N  N  33.132  17.513  12.662  -0.539   6.840  -0.607  H2   VK5  44  
VK5  H3   H3   H  0  1  N  N  N  32.242  18.093  14.110  -1.821   7.011  -1.831  H3   VK5  45  
VK5  H4   H4   H  0  1  N  N  N  30.585  15.365  12.230  -3.692   5.301  -1.832  H4   VK5  46  
VK5  H5   H5   H  0  1  N  N  N  30.962  17.119  12.143  -4.029   6.026  -0.242  H5   VK5  47  
VK5  H6   H6   H  0  1  N  N  N  27.636  19.185  14.678  -5.146   2.449   2.556  H6   VK5  48  
VK5  H7   H7   H  0  1  N  N  N  29.641  18.697  13.354  -4.400   4.633   1.706  H7   VK5  49  
VK5  H8   H8   H  0  1  N  N  N  24.639  18.419  14.639  -6.511   0.647   2.889  H8   VK5  50  
VK5  H9   H9   H  0  1  N  N  N  23.212  17.538  19.357  -5.873  -4.174   1.755  H9   VK5  51  
VK5  H10  H10  H  0  1  N  N  N  24.728  16.399  20.880  -4.457  -4.834  -0.131  H10  VK5  52  
VK5  H11  H11  H  0  1  N  N  N  28.271  15.262  19.803  -3.499  -4.089  -2.302  H11  VK5  53  
VK5  H12  H12  H  0  1  N  N  N  27.526  16.057  21.232  -3.036  -2.387  -2.542  H12  VK5  54  
VK5  H13  H13  H  0  1  N  N  N  26.296  12.192  20.199  -1.004  -5.420  -1.784  H13  VK5  55  
VK5  H14  H14  H  0  1  N  N  N  26.258  13.379  18.851  -0.622  -4.828  -0.150  H14  VK5  56  
VK5  H15  H15  H  0  1  N  N  N  27.832  12.850  19.538  -2.274  -5.364  -0.538  H15  VK5  57  
VK5  H16  H16  H  0  1  N  N  N  26.265   8.537  24.568   4.957   0.631  -1.862  H16  VK5  58  
VK5  H17  H17  H  0  1  N  N  N  23.818  10.660  27.319   4.717  -1.480   1.867  H17  VK5  59  
VK5  H18  H18  H  0  1  N  N  N  22.994  13.179  25.734   2.214  -3.381   1.260  H18  VK5  60  
VK5  H19  H19  H  0  1  N  N  N  23.880  13.048  27.290   2.530  -2.218   2.570  H19  VK5  61  
VK5  H20  H20  H  0  1  N  N  N  24.609  13.943  25.914   1.112  -2.006   1.515  H20  VK5  62  
VK5  H21  H21  H  0  1  N  N  N  27.848   6.740  27.651   7.267  -2.808   1.282  H21  VK5  63  
VK5  H22  H22  H  0  1  N  N  N  27.588   7.565  26.077   6.680  -2.627  -0.388  H22  VK5  64  
VK5  H23  H23  H  0  1  N  N  N  27.632   8.522  27.597   8.428  -2.701  -0.062  H23  VK5  65  
VK5  H24  H24  H  0  1  N  N  N  21.836   7.519  26.112   6.021   2.947  -0.508  H24  VK5  66  
VK5  H25  H25  H  0  1  N  N  N  21.613   7.623  27.891   5.008   2.321   0.815  H25  VK5  67  
VK5  H26  H26  H  0  1  N  N  N  22.138   9.070  26.965   6.458   3.286   1.184  H26  VK5  68  
VK5  H27  H27  H  0  1  N  N  N  27.699  16.084  17.821  -3.622  -0.745  -0.960  H27  VK5  69  
VK5  H28  H28  H  0  1  N  N  N  23.835   4.731  29.032   9.096   2.530   2.142  H28  VK5  70  
VK5  H29  H29  H  0  1  N  N  N  22.582   5.979  29.344  10.072   2.116   0.712  H29  VK5  71  
VK5  H30  H30  H  0  1  N  N  N  22.538   5.023  27.825   8.696   3.234   0.556  H30  VK5  72  
VK5  H31  H31  H  0  1  N  N  N  27.139  15.008  15.434  -4.343   0.705  -1.281  H31  VK5  73  
VK5  H32  H32  H  0  1  N  N  N  29.143  14.535  14.109  -3.600   2.898  -2.109  H32  VK5  74  
VK5  H34  H34  H  0  1  N  N  N  33.635  14.779  13.808  -1.480   4.588  -2.384  H34  VK5  75  
VK5  H35  H35  H  0  1  N  N  N  32.129  14.004  13.213  -0.218   4.550  -1.130  H35  VK5  76  
VK5  H36  H36  H  0  1  N  N  N  33.067  15.089  12.132  -1.579   3.405  -1.057  H36  VK5  77  
#   #
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
VK5  C2   C3   SING  N  N   1  
VK5  C2   N    SING  N  N   2  
VK5  C    N    SING  N  N   3  
VK5  C3   C8   DOUB  Y  N   4  
VK5  C3   C4   SING  Y  N   5  
VK5  N    C1   SING  N  N   6  
VK5  C8   C7   SING  Y  N   7  
VK5  C4   C5   DOUB  Y  N   8  
VK5  C7   C6   DOUB  Y  N   9  
VK5  C5   C6   SING  Y  N  10  
VK5  C6   C9   SING  N  N  11  
VK5  C10  C9   DOUB  Y  N  12  
VK5  C10  N1   SING  Y  N  13  
VK5  C9   N8   SING  Y  N  14  
VK5  N1   C11  DOUB  Y  N  15  
VK5  N8   C11  SING  Y  N  16  
VK5  N8   C31  SING  Y  N  17  
VK5  C11  C12  SING  Y  N  18  
VK5  C31  C14  DOUB  Y  N  19  
VK5  C12  C13  DOUB  Y  N  20  
VK5  C14  C13  SING  Y  N  21  
VK5  C14  C15  SING  N  N  22  
VK5  C16  N2   SING  N  N  23  
VK5  C15  N2   SING  N  N  24  
VK5  N2   C17  SING  N  N  25  
VK5  C17  O    SING  Y  N  26  
VK5  C17  N4   DOUB  Y  N  27  
VK5  O    C18  SING  Y  N  28  
VK5  N4   N3   SING  Y  N  29  
VK5  C18  N3   DOUB  Y  N  30  
VK5  C18  C19  SING  N  N  31  
VK5  N5   C19  DOUB  Y  N  32  
VK5  N5   C20  SING  Y  N  33  
VK5  C19  C23  SING  Y  N  34  
VK5  C20  C21  DOUB  Y  N  35  
VK5  C23  C24  SING  N  N  36  
VK5  C23  C22  DOUB  Y  N  37  
VK5  C21  C22  SING  Y  N  38  
VK5  C21  C25  SING  N  N  39  
VK5  C25  C29  DOUB  Y  N  40  
VK5  C25  C26  SING  Y  N  41  
VK5  C30  C29  SING  N  N  42  
VK5  C27  C26  SING  N  N  43  
VK5  C29  N7   SING  Y  N  44  
VK5  C26  N6   DOUB  Y  N  45  
VK5  N7   N6   SING  Y  N  46  
VK5  N7   C28  SING  N  N  47  
VK5  C1   H1   SING  N  N  48  
VK5  C1   H2   SING  N  N  49  
VK5  C1   H3   SING  N  N  50  
VK5  C2   H4   SING  N  N  51  
VK5  C2   H5   SING  N  N  52  
VK5  C7   H6   SING  N  N  53  
VK5  C8   H7   SING  N  N  54  
VK5  C10  H8   SING  N  N  55  
VK5  C12  H9   SING  N  N  56  
VK5  C13  H10  SING  N  N  57  
VK5  C15  H11  SING  N  N  58  
VK5  C15  H12  SING  N  N  59  
VK5  C16  H13  SING  N  N  60  
VK5  C16  H14  SING  N  N  61  
VK5  C16  H15  SING  N  N  62  
VK5  C20  H16  SING  N  N  63  
VK5  C22  H17  SING  N  N  64  
VK5  C24  H18  SING  N  N  65  
VK5  C24  H19  SING  N  N  66  
VK5  C24  H20  SING  N  N  67  
VK5  C27  H21  SING  N  N  68  
VK5  C27  H22  SING  N  N  69  
VK5  C27  H23  SING  N  N  70  
VK5  C30  H24  SING  N  N  71  
VK5  C30  H25  SING  N  N  72  
VK5  C30  H26  SING  N  N  73  
VK5  C31  H27  SING  N  N  74  
VK5  C28  H28  SING  N  N  75  
VK5  C28  H29  SING  N  N  76  
VK5  C28  H30  SING  N  N  77  
VK5  C5   H31  SING  N  N  78  
VK5  C4   H32  SING  N  N  79  
VK5  C    H34  SING  N  N  80  
VK5  C    H35  SING  N  N  81  
VK5  C    H36  SING  N  N  82  
#   #
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
VK5  InChI             InChI                 1.03   "InChI=1S/C32H35N9O/c1-20-14-26(29-21(2)37-40(7)22(29)3)15-34-30(20)31-35-36-32(42-31)39(6)18-24-10-13-28-33-16-27(41(28)19-24)25-11-8-23(9-12-25)17-38(4)5/h8-16,19H,17-18H2,1-7H3"  
VK5  InChIKey          InChI                 1.03   CZIXXCVLEHVEBZ-UHFFFAOYSA-N  
VK5  SMILES_CANONICAL  CACTVS                3.385  "CN(C)Cc1ccc(cc1)c2cnc3ccc(CN(C)c4oc(nn4)c5ncc(cc5C)c6c(C)nn(C)c6C)cn23"  
VK5  SMILES            CACTVS                3.385  "CN(C)Cc1ccc(cc1)c2cnc3ccc(CN(C)c4oc(nn4)c5ncc(cc5C)c6c(C)nn(C)c6C)cn23"  
VK5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(cnc1c2nnc(o2)N(C)Cc3ccc4ncc(n4c3)c5ccc(cc5)CN(C)C)c6c(nn(c6C)C)C"  
VK5  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(cnc1c2nnc(o2)N(C)Cc3ccc4ncc(n4c3)c5ccc(cc5)CN(C)C)c6c(nn(c6C)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          VK5
_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       "~{N}-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-~{N}-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyridin-2-yl]-1,3,4-oxadiazol-2-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
VK5  "Create component"  2021-05-20  PDBE  
VK5  "Initial release"   2021-09-15  RCSB  
##
