data_V5J
#

_chem_comp.id                                   V5J
_chem_comp.name                                 "3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H22 F N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-29
_chem_comp.pdbx_modified_date                   2021-05-21
_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                       455.484
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    V5J
_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       6XLO
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
V5J  C4   C1   C  0  1  Y  N  N   -7.641  -48.657  -10.780  -0.323  -3.765   0.009  C4   V5J   1  
V5J  C5   C2   C  0  1  Y  N  N   -6.637  -49.104  -11.636  -0.585  -2.424  -0.254  C5   V5J   2  
V5J  C6   C3   C  0  1  Y  N  N   -6.845  -49.104  -13.015   0.442  -1.495  -0.202  C6   V5J   3  
V5J  C7   C4   C  0  1  Y  N  N   -8.044  -48.584  -13.522   1.735  -1.907   0.115  C7   V5J   4  
V5J  C8   C5   C  0  1  Y  N  N   -8.342  -48.614  -14.981   2.838  -0.918   0.173  C8   V5J   5  
V5J  C10  C6   C  0  1  Y  N  N   -8.683  -47.543  -17.103   4.097   0.880  -0.772  C10  V5J   6  
V5J  N12  N1   N  0  1  N  N  N   -9.006  -46.517  -19.253   5.381   2.681  -1.687  N12  V5J   7  
V5J  C21  C7   C  0  1  N  N  N   -4.208  -49.263  -11.386  -2.329  -0.808  -0.166  C21  V5J   8  
V5J  C24  C8   C  0  1  Y  N  N   -3.281  -50.675   -9.538  -4.600  -1.291  -1.071  C24  V5J   9  
V5J  C26  C9   C  0  1  Y  N  N   -0.935  -50.681   -9.127  -6.363   0.318  -0.877  C26  V5J  10  
V5J  C28  C10  C  0  1  Y  N  N   -1.799  -49.329  -10.903  -4.196   0.832   0.004  C28  V5J  11  
V5J  C1   C11  C  0  1  N  N  N  -10.369  -47.585  -13.128   3.386  -3.702   0.721  C1   V5J  12  
V5J  C11  C12  C  0  1  N  N  N   -8.637  -46.390  -18.011   4.390   1.850  -1.826  C11  V5J  13  
V5J  C14  C13  C  0  1  N  N  N   -9.502  -48.863  -19.023   6.006   1.838   0.469  C14  V5J  14  
V5J  C16  C14  C  0  1  Y  N  N   -9.108  -48.800  -17.598   4.905   0.866   0.387  C16  V5J  15  
V5J  C18  C15  C  0  1  Y  N  N   -8.793  -49.812  -15.547   3.687  -0.870   1.287  C18  V5J  16  
V5J  C19  C16  C  0  1  N  N  N   -9.839  -47.800  -21.179   7.293   3.663  -0.480  C19  V5J  17  
V5J  C2   C17  C  0  1  Y  N  N   -9.058  -48.159  -12.634   1.989  -3.253   0.378  C2   V5J  18  
V5J  C23  C18  C  0  1  Y  N  N   -3.084  -49.778  -10.590  -3.732  -0.415  -0.415  C23  V5J  19  
V5J  C25  C19  C  0  1  Y  N  N   -2.208  -51.134   -8.807  -5.908  -0.918  -1.301  C25  V5J  20  
V5J  C27  C20  C  0  1  Y  N  N   -0.726  -49.790  -10.175  -5.510   1.188  -0.222  C27  V5J  21  
V5J  C29  C21  C  0  1  N  N  N    0.646  -49.265  -10.527  -6.013   2.535   0.231  C29  V5J  22  
V5J  C3   C22  C  0  1  Y  N  N   -8.835  -48.162  -11.270   0.961  -4.173   0.329  C3   V5J  23  
V5J  C30  C23  C  0  1  N  N  N    0.849  -47.952   -9.763  -5.206   3.638  -0.458  C30  V5J  24  
V5J  C31  C24  C  0  1  N  N  N    1.759  -50.268  -10.175  -7.490   2.678  -0.139  C31  V5J  25  
V5J  C32  C25  C  0  1  N  N  N    0.712  -48.957  -11.966  -5.858   2.652   1.690  C32  V5J  26  
V5J  C9   C26  C  0  1  Y  N  N   -8.289  -47.462  -15.768   3.041  -0.031  -0.881  C9   V5J  27  
V5J  F34  F1   F  0  1  N  N  N   -7.414  -48.629   -9.453  -1.324  -4.670  -0.041  F34  V5J  28  
V5J  N13  N2   N  0  1  N  N  N   -9.439  -47.742  -19.775   6.197   2.694  -0.556  N13  V5J  29  
V5J  N17  N3   N  0  1  Y  N  N   -9.123  -49.881  -16.812   4.670  -0.004   1.362  N17  V5J  30  
V5J  N20  N4   N  0  1  N  N  N   -5.467  -49.558  -11.015  -1.885  -2.014  -0.572  N20  V5J  31  
V5J  N33  N5   N  0  1  N  N  N    0.763  -48.724  -13.077  -5.739   2.742   2.816  N33  V5J  32  
V5J  O15  O1   O  0  1  N  N  N   -9.907  -49.907  -19.495   6.733   1.870   1.446  O15  V5J  33  
V5J  O22  O2   O  0  1  N  N  N   -3.940  -48.602  -12.374  -1.577  -0.044   0.406  O22  V5J  34  
V5J  H1   H1   H  0  1  N  N  N   -6.093  -49.499  -13.683   0.241  -0.453  -0.406  H1   V5J  35  
V5J  H2   H2   H  0  1  N  N  N   -4.279  -51.010   -9.297  -4.246  -2.256  -1.403  H2   V5J  36  
V5J  H3   H3   H  0  1  N  N  N   -0.090  -51.027   -8.551  -7.388   0.605  -1.060  H3   V5J  37  
V5J  H4   H4   H  0  1  N  N  N   -1.649  -48.626  -11.709  -3.531   1.514   0.513  H4   V5J  38  
V5J  H5   H5   H  0  1  N  N  N  -11.113  -48.391  -13.216   3.529  -3.652   1.801  H5   V5J  39  
V5J  H6   H6   H  0  1  N  N  N  -10.730  -46.830  -12.415   3.531  -4.728   0.382  H6   V5J  40  
V5J  H7   H7   H  0  1  N  N  N  -10.217  -47.117  -14.112   4.108  -3.051   0.229  H7   V5J  41  
V5J  H8   H8   H  0  1  N  N  N   -8.296  -45.432  -17.647   3.784   1.877  -2.719  H8   V5J  42  
V5J  H9   H9   H  0  1  N  N  N   -8.870  -50.695  -14.930   3.530  -1.562   2.102  H9   V5J  43  
V5J  H10  H10  H  0  1  N  N  N   -9.729  -46.804  -21.634   7.304   4.271  -1.384  H10  V5J  44  
V5J  H11  H11  H  0  1  N  N  N   -9.200  -48.519  -21.713   7.149   4.306   0.388  H11  V5J  45  
V5J  H12  H12  H  0  1  N  N  N  -10.889  -48.120  -21.248   8.241   3.133  -0.386  H12  V5J  46  
V5J  H13  H13  H  0  1  N  N  N   -2.354  -51.835   -7.998  -6.578  -1.593  -1.812  H13  V5J  47  
V5J  H14  H14  H  0  1  N  N  N   -9.586  -47.781  -10.594   1.160  -5.214   0.533  H14  V5J  48  
V5J  H15  H15  H  0  1  N  N  N    0.805  -48.146   -8.681  -5.320   3.552  -1.538  H15  V5J  49  
V5J  H16  H16  H  0  1  N  N  N    1.830  -47.526  -10.020  -5.569   4.612  -0.130  H16  V5J  50  
V5J  H17  H17  H  0  1  N  N  N    0.057  -47.241  -10.040  -4.153   3.536  -0.194  H17  V5J  51  
V5J  H18  H18  H  0  1  N  N  N    1.716  -50.503   -9.101  -8.065   1.892   0.352  H18  V5J  52  
V5J  H19  H19  H  0  1  N  N  N    1.619  -51.190  -10.758  -7.854   3.652   0.189  H19  V5J  53  
V5J  H20  H20  H  0  1  N  N  N    2.738  -49.828  -10.415  -7.605   2.592  -1.219  H20  V5J  54  
V5J  H21  H21  H  0  1  N  N  N   -7.949  -46.526  -15.351   2.406  -0.047  -1.753  H21  V5J  55  
V5J  H22  H22  H  0  1  N  N  N   -5.578  -50.157  -10.222  -2.465  -2.597  -1.085  H22  V5J  56  
#   #
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
V5J  C19  N13  SING  N  N   1  
V5J  N13  N12  SING  N  N   2  
V5J  N13  C14  SING  N  N   3  
V5J  O15  C14  DOUB  N  N   4  
V5J  N12  C11  DOUB  N  N   5  
V5J  C14  C16  SING  N  N   6  
V5J  C11  C10  SING  N  N   7  
V5J  C16  C10  DOUB  Y  N   8  
V5J  C16  N17  SING  Y  N   9  
V5J  C10  C9   SING  Y  N  10  
V5J  N17  C18  DOUB  Y  N  11  
V5J  C9   C8   DOUB  Y  N  12  
V5J  C18  C8   SING  Y  N  13  
V5J  C8   C7   SING  N  N  14  
V5J  C7   C6   DOUB  Y  N  15  
V5J  C7   C2   SING  Y  N  16  
V5J  C1   C2   SING  N  N  17  
V5J  N33  C32  TRIP  N  N  18  
V5J  C6   C5   SING  Y  N  19  
V5J  C2   C3   DOUB  Y  N  20  
V5J  O22  C21  DOUB  N  N  21  
V5J  C32  C29  SING  N  N  22  
V5J  C5   N20  SING  N  N  23  
V5J  C5   C4   DOUB  Y  N  24  
V5J  C21  N20  SING  N  N  25  
V5J  C21  C23  SING  N  N  26  
V5J  C3   C4   SING  Y  N  27  
V5J  C28  C23  DOUB  Y  N  28  
V5J  C28  C27  SING  Y  N  29  
V5J  C4   F34  SING  N  N  30  
V5J  C23  C24  SING  Y  N  31  
V5J  C29  C27  SING  N  N  32  
V5J  C29  C31  SING  N  N  33  
V5J  C29  C30  SING  N  N  34  
V5J  C27  C26  DOUB  Y  N  35  
V5J  C24  C25  DOUB  Y  N  36  
V5J  C26  C25  SING  Y  N  37  
V5J  C6   H1   SING  N  N  38  
V5J  C24  H2   SING  N  N  39  
V5J  C26  H3   SING  N  N  40  
V5J  C28  H4   SING  N  N  41  
V5J  C1   H5   SING  N  N  42  
V5J  C1   H6   SING  N  N  43  
V5J  C1   H7   SING  N  N  44  
V5J  C11  H8   SING  N  N  45  
V5J  C18  H9   SING  N  N  46  
V5J  C19  H10  SING  N  N  47  
V5J  C19  H11  SING  N  N  48  
V5J  C19  H12  SING  N  N  49  
V5J  C25  H13  SING  N  N  50  
V5J  C3   H14  SING  N  N  51  
V5J  C30  H15  SING  N  N  52  
V5J  C30  H16  SING  N  N  53  
V5J  C30  H17  SING  N  N  54  
V5J  C31  H18  SING  N  N  55  
V5J  C31  H19  SING  N  N  56  
V5J  C31  H20  SING  N  N  57  
V5J  C9   H21  SING  N  N  58  
V5J  N20  H22  SING  N  N  59  
#   #
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
V5J  SMILES            ACDLabs               12.01  "c2(F)c(NC(c1cccc(c1)C(C)(C)C#N)=O)cc(c(C)c2)c3cnc4c(c3)C=NN(C4=O)C"  
V5J  InChI             InChI                 1.03   "InChI=1S/C26H22FN5O2/c1-15-8-21(27)22(31-24(33)16-6-5-7-19(10-16)26(2,3)14-28)11-20(15)17-9-18-13-30-32(4)25(34)23(18)29-12-17/h5-13H,1-4H3,(H,31,33)"  
V5J  InChIKey          InChI                 1.03   SXCTZLXYGLXXRY-UHFFFAOYSA-N  
V5J  SMILES_CANONICAL  CACTVS                3.385  "CN1N=Cc2cc(cnc2C1=O)c3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C"  
V5J  SMILES            CACTVS                3.385  "CN1N=Cc2cc(cnc2C1=O)c3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C"  
V5J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=O)c4cccc(c4)C(C)(C)C#N)F"  
V5J  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=O)c4cccc(c4)C(C)(C)C#N)F"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
V5J  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide"  
V5J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-(2-cyanopropan-2-yl)-~{N}-[2-fluoranyl-4-methyl-5-(7-methyl-8-oxidanylidene-pyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
V5J  "Create component"  2020-06-29  RCSB  
V5J  "Initial release"   2021-05-26  RCSB  
##
