data_VGW
#

_chem_comp.id                                   VGW
_chem_comp.name                                 "2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H24 Cl N7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-18
_chem_comp.pdbx_modified_date                   2021-12-03
_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                       485.968
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VGW
_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       7OKD
_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
VGW  C1   C1   C   0  1  Y  N  N  -25.542   9.793  16.649  -2.747  -1.505  -0.438  C1   VGW   1  
VGW  C2   C2   C   0  1  Y  N  N  -24.997  10.954  17.182  -1.375  -1.371  -0.309  C2   VGW   2  
VGW  C3   C3   C   0  1  Y  N  N  -23.980  10.883  18.131  -0.585  -2.510  -0.147  C3   VGW   3  
VGW  C4   C4   C   0  1  Y  N  N  -23.510   9.633  18.546  -1.183  -3.782  -0.117  C4   VGW   4  
VGW  N1   N1   N   0  1  N  N  N  -23.912  13.237  18.283   1.504  -1.181  -0.031  N1   VGW   5  
VGW  C5   C5   C   0  1  Y  N  N  -24.071   8.477  18.018  -2.562  -3.897  -0.248  C5   VGW   6  
VGW  C6   C6   C   0  1  N  N  N  -21.854  10.679  20.037   0.943  -4.802   0.170  C6   VGW   7  
VGW  C7   C7   C   0  1  N  N  N  -22.349  11.972  19.607   1.596  -3.563   0.147  C7   VGW   8  
VGW  C8   C8   C   0  1  N  N  N  -23.373  12.086  18.712   0.875  -2.408  -0.007  C8   VGW   9  
VGW  C9   C9   C   0  1  N  N  N  -23.297  14.554  18.519   2.963  -1.103   0.077  C9   VGW  10  
VGW  C10  C10  C   0  1  Y  N  N  -21.835  14.585  18.064   3.395   0.339   0.004  C10  VGW  11  
VGW  C11  C11  C   0  1  Y  N  N  -20.241  13.996  16.591   2.822   2.554  -0.200  C11  VGW  12  
VGW  C12  C12  C   0  1  Y  N  N  -19.256  14.586  17.364   4.163   2.897  -0.126  C12  VGW  13  
VGW  C13  C13  C   0  1  Y  N  N  -19.719  15.191  18.521   5.096   1.883   0.022  C13  VGW  14  
VGW  C14  C14  C   0  1  N  N  N  -17.787  14.541  16.997   4.595   4.339  -0.199  C14  VGW  15  
VGW  N2   N2   N   0  1  Y  N  N  -21.537  13.977  16.912   2.480   1.277  -0.132  N2   VGW  16  
VGW  C15  C15  C   0  1  N  N  N  -17.066  15.759  16.494   5.534   4.737  -1.340  C15  VGW  17  
VGW  C16  C16  C   0  1  N  N  N  -17.331  14.639  15.569   6.064   4.651   0.094  C16  VGW  18  
VGW  C17  C17  C   0  1  N  N  N  -23.462  14.896  20.000   3.408  -1.702   1.413  C17  VGW  19  
VGW  C18  C18  C   0  1  N  N  N  -24.034  15.591  17.673   3.602  -1.886  -1.072  C18  VGW  20  
VGW  C19  C19  C   0  1  N  N  N  -21.993   8.241  19.887  -1.018  -6.228   0.074  C19  VGW  21  
VGW  C20  C20  C   0  1  Y  N  N  -26.300   9.548  14.341  -3.279   0.780   0.124  C20  VGW  22  
VGW  C21  C21  C   0  1  Y  N  N  -25.087   8.996  13.938  -2.322   0.779   1.139  C21  VGW  23  
VGW  C22  C22  C   0  1  Y  N  N  -24.903   8.694  12.604  -2.086   1.940   1.843  C22  VGW  24  
VGW  N3   N3   N   0  1  Y  N  N  -20.999  15.208  18.901   4.679   0.628   0.082  N3   VGW  25  
VGW  CL   CL1  CL  0  0  N  N  N  -28.147   9.681  10.802  -4.502   4.601   0.334  CL   VGW  26  
VGW  C23  C23  C   0  1  Y  N  N  -26.967   9.424  12.041  -3.663   3.110   0.628  C23  VGW  27  
VGW  N5   N4   N   0  1  Y  N  N  -25.823   8.897  11.655  -2.748   3.051   1.575  N5   VGW  28  
VGW  C24  C24  C   0  1  Y  N  N  -27.277   9.778  13.348  -3.964   1.983  -0.141  C24  VGW  29  
VGW  C25  C25  C   0  1  N  N  N  -28.522  10.393  13.702  -4.957   2.046  -1.170  C25  VGW  30  
VGW  N6   N5   N   0  1  N  N  N  -29.523  10.887  13.941  -5.745   2.095  -1.987  N6   VGW  31  
VGW  N4   N6   N   0  1  N  N  N  -26.517   9.898  15.660  -3.545  -0.367  -0.607  N4   VGW  32  
VGW  O    O1   O   0  1  N  N  N  -20.948  10.527  20.847   1.604  -5.818   0.309  O    VGW  33  
VGW  N    N7   N   0  1  N  N  N  -22.470   9.555  19.474  -0.391  -4.904   0.043  N    VGW  34  
VGW  C    C26  C   0  1  Y  N  N  -25.080   8.557  17.077  -3.335  -2.767  -0.408  C    VGW  35  
VGW  H1   H1   H   0  1  N  N  N  -25.364  11.917  16.859  -0.920  -0.393  -0.333  H1   VGW  36  
VGW  H2   H2   H   0  1  N  N  N  -24.823  13.282  18.692   0.980  -0.370  -0.119  H2   VGW  37  
VGW  H3   H3   H   0  1  N  N  N  -23.717   7.510  18.345  -3.028  -4.871  -0.226  H3   VGW  38  
VGW  H4   H4   H   0  1  N  N  N  -21.896  12.868  20.005   2.670  -3.517   0.252  H4   VGW  39  
VGW  H5   H5   H   0  1  N  N  N  -19.942  13.520  15.669   2.067   3.318  -0.310  H5   VGW  40  
VGW  H6   H6   H   0  1  N  N  N  -18.997  15.681  19.158   6.149   2.113   0.083  H6   VGW  41  
VGW  H7   H7   H   0  1  N  N  N  -17.180  13.876  17.629   3.852   5.069   0.120  H7   VGW  42  
VGW  H8   H8   H   0  1  N  N  N  -16.038  15.964  16.827   5.839   3.957  -2.037  H8   VGW  43  
VGW  H9   H9   H   0  1  N  N  N  -17.609  16.708  16.376   5.408   5.730  -1.771  H9   VGW  44  
VGW  H10  H10  H   0  1  N  N  N  -18.071  14.756  14.764   6.287   5.588   0.605  H10  VGW  45  
VGW  H11  H11  H   0  1  N  N  N  -16.500  14.012  15.215   6.718   3.814   0.339  H11  VGW  46  
VGW  H12  H12  H   0  1  N  N  N  -22.932  14.150  20.610   2.967  -2.691   1.532  H12  VGW  47  
VGW  H13  H13  H   0  1  N  N  N  -23.042  15.894  20.195   4.495  -1.784   1.429  H13  VGW  48  
VGW  H14  H14  H   0  1  N  N  N  -24.531  14.890  20.261   3.080  -1.056   2.227  H14  VGW  49  
VGW  H15  H15  H   0  1  N  N  N  -25.096  15.611  17.960   3.404  -1.375  -2.014  H15  VGW  50  
VGW  H16  H16  H   0  1  N  N  N  -23.590  16.583  17.841   4.678  -1.951  -0.912  H16  VGW  51  
VGW  H17  H17  H   0  1  N  N  N  -23.947  15.325  16.609   3.178  -2.890  -1.107  H17  VGW  52  
VGW  H18  H18  H   0  1  N  N  N  -21.178   8.359  20.616  -1.071  -6.629  -0.938  H18  VGW  53  
VGW  H19  H19  H   0  1  N  N  N  -22.819   7.679  20.348  -0.424  -6.896   0.699  H19  VGW  54  
VGW  H20  H20  H   0  1  N  N  N  -21.622   7.693  19.008  -2.024  -6.144   0.485  H20  VGW  55  
VGW  H21  H21  H   0  1  N  N  N  -24.304   8.807  14.657  -1.772  -0.122   1.370  H21  VGW  56  
VGW  H22  H22  H   0  1  N  N  N  -23.956   8.267  12.308  -1.345   1.941   2.629  H22  VGW  57  
VGW  H23  H23  H   0  1  N  N  N  -27.419  10.244  15.917  -4.284  -0.382  -1.234  H23  VGW  58  
VGW  H24  H24  H   0  1  N  N  N  -25.511   7.653  16.673  -4.406  -2.861  -0.509  H24  VGW  59  
#   #
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
VGW  CL   C23  SING  N  N   1  
VGW  N5   C23  DOUB  Y  N   2  
VGW  N5   C22  SING  Y  N   3  
VGW  C23  C24  SING  Y  N   4  
VGW  C22  C21  DOUB  Y  N   5  
VGW  C24  C25  SING  N  N   6  
VGW  C24  C20  DOUB  Y  N   7  
VGW  C25  N6   TRIP  N  N   8  
VGW  C21  C20  SING  Y  N   9  
VGW  C20  N4   SING  N  N  10  
VGW  C16  C15  SING  N  N  11  
VGW  C16  C14  SING  N  N  12  
VGW  N4   C1   SING  N  N  13  
VGW  C15  C14  SING  N  N  14  
VGW  C11  N2   DOUB  Y  N  15  
VGW  C11  C12  SING  Y  N  16  
VGW  C1   C    DOUB  Y  N  17  
VGW  C1   C2   SING  Y  N  18  
VGW  N2   C10  SING  Y  N  19  
VGW  C14  C12  SING  N  N  20  
VGW  C    C5   SING  Y  N  21  
VGW  C2   C3   DOUB  Y  N  22  
VGW  C12  C13  DOUB  Y  N  23  
VGW  C18  C9   SING  N  N  24  
VGW  C5   C4   DOUB  Y  N  25  
VGW  C10  C9   SING  N  N  26  
VGW  C10  N3   DOUB  Y  N  27  
VGW  C3   C4   SING  Y  N  28  
VGW  C3   C8   SING  N  N  29  
VGW  N1   C9   SING  N  N  30  
VGW  N1   C8   SING  N  N  31  
VGW  C9   C17  SING  N  N  32  
VGW  C13  N3   SING  Y  N  33  
VGW  C4   N    SING  N  N  34  
VGW  C8   C7   DOUB  N  N  35  
VGW  N    C19  SING  N  N  36  
VGW  N    C6   SING  N  N  37  
VGW  C7   C6   SING  N  N  38  
VGW  C6   O    DOUB  N  N  39  
VGW  C2   H1   SING  N  N  40  
VGW  N1   H2   SING  N  N  41  
VGW  C5   H3   SING  N  N  42  
VGW  C7   H4   SING  N  N  43  
VGW  C11  H5   SING  N  N  44  
VGW  C13  H6   SING  N  N  45  
VGW  C14  H7   SING  N  N  46  
VGW  C15  H8   SING  N  N  47  
VGW  C15  H9   SING  N  N  48  
VGW  C16  H10  SING  N  N  49  
VGW  C16  H11  SING  N  N  50  
VGW  C17  H12  SING  N  N  51  
VGW  C17  H13  SING  N  N  52  
VGW  C17  H14  SING  N  N  53  
VGW  C18  H15  SING  N  N  54  
VGW  C18  H16  SING  N  N  55  
VGW  C18  H17  SING  N  N  56  
VGW  C19  H18  SING  N  N  57  
VGW  C19  H19  SING  N  N  58  
VGW  C19  H20  SING  N  N  59  
VGW  C21  H21  SING  N  N  60  
VGW  C22  H22  SING  N  N  61  
VGW  N4   H23  SING  N  N  62  
VGW  C    H24  SING  N  N  63  
#   #
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
VGW  InChI             InChI                 1.03   "InChI=1S/C26H24ClN7O/c1-26(2,25-30-13-16(14-31-25)15-4-5-15)33-21-11-23(35)34(3)22-7-6-17(10-18(21)22)32-20-8-9-29-24(27)19(20)12-28/h6-11,13-15,33H,4-5H2,1-3H3,(H,29,32)"  
VGW  InChIKey          InChI                 1.03   NSEPTCJLWMVQFB-UHFFFAOYSA-N  
VGW  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14"  
VGW  SMILES            CACTVS                3.385  "CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14"  
VGW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc(cc4)Nc5ccnc(c5C#N)Cl)C"  
VGW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(c1ncc(cn1)C2CC2)NC3=CC(=O)N(c4c3cc(cc4)Nc5ccnc(c5C#N)Cl)C"  
#
_pdbx_chem_comp_identifier.comp_id          VGW
_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       "2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VGW  "Create component"  2021-05-18  PDBE  
VGW  "Initial release"   2021-12-08  RCSB  
##
