data_TVT
#

_chem_comp.id                                   TVT
_chem_comp.name                                 "2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H16 F3 N7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-14
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       339.319
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TVT
_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       7BJD
_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
TVT  C1   C1   C  0  1  N  N  N   4.427  -5.766  17.515  -4.271   2.914  -0.203  C1   TVT   1  
TVT  N1   N1   N  0  1  N  N  N   5.403  -4.772  17.894  -4.119   1.460  -0.105  N1   TVT   2  
TVT  C2   C2   C  0  1  Y  N  N   5.092  -3.648  18.569  -2.854   0.898  -0.048  C2   TVT   3  
TVT  N2   N2   N  0  1  Y  N  N   3.827  -3.508  19.023  -1.771   1.669  -0.076  N2   TVT   4  
TVT  C3   C3   C  0  1  Y  N  N   3.554  -2.384  19.689  -0.561   1.135  -0.022  C3   TVT   5  
TVT  N3   N3   N  0  1  N  N  N   2.289  -2.163  20.162   0.546   1.966  -0.054  N3   TVT   6  
TVT  C4   C4   C  0  1  Y  N  N   1.207  -3.002  19.948   1.841   1.416   0.003  C4   TVT   7  
TVT  N4   N4   N  0  1  Y  N  N  -0.107  -4.529  19.129   3.500  -0.011   0.116  N4   TVT   8  
TVT  C5   C5   C  0  1  Y  N  N   1.102  -3.967  18.985   2.146   0.096   0.084  C5   TVT   9  
TVT  N5   N5   N  0  1  Y  N  N  -0.810  -3.966  20.174   4.035   1.282   0.049  N5   TVT  10  
TVT  C6   C6   C  0  1  Y  N  N   0.008  -3.046  20.682   3.045   2.135  -0.020  C6   TVT  11  
TVT  N6   N6   N  0  1  N  N  N  -0.934  -7.651  19.875   3.270  -3.008  -1.451  N6   TVT  12  
TVT  C7   C7   C  0  1  N  N  N  -0.420  -2.228  21.861   3.176   3.634  -0.110  C7   TVT  13  
TVT  N7   N7   N  0  1  Y  N  N   4.437  -1.405  19.932  -0.382  -0.176   0.063  N7   TVT  14  
TVT  C8   C8   C  0  1  N  N  N  -0.720  -5.575  18.328   4.266  -1.257   0.205  C8   TVT  15  
TVT  C9   C9   C  0  1  N  N  N   0.140  -6.062  17.160   5.727  -0.985  -0.157  C9   TVT  16  
TVT  C10  C10  C  0  1  N  N  N  -2.093  -5.137  17.820   4.187  -1.802   1.632  C10  TVT  17  
TVT  C11  C11  C  0  1  N  N  N  -0.879  -6.743  19.218   3.704  -2.245  -0.730  C11  TVT  18  
TVT  C12  C12  C  0  1  Y  N  N   5.686  -1.566  19.490  -1.417  -1.003   0.096  C12  TVT  19  
TVT  C13  C13  C  0  1  Y  N  N   6.090  -2.671  18.802  -2.697  -0.486   0.047  C13  TVT  20  
TVT  C14  C14  C  0  1  N  N  N   7.482  -2.770  18.264  -3.897  -1.396   0.089  C14  TVT  21  
TVT  F1   F1   F  0  1  N  N  N   8.259  -1.791  18.585  -3.471  -2.726   0.183  F1   TVT  22  
TVT  F2   F2   F  0  1  N  N  N   8.122  -3.883  18.656  -4.685  -1.079   1.200  F2   TVT  23  
TVT  F3   F3   F  0  1  N  N  N   7.490  -2.722  16.921  -4.650  -1.230  -1.079  F3   TVT  24  
TVT  H1   H1   H  0  1  N  N  N   4.927  -6.584  16.976  -3.784   3.269  -1.111  H1   TVT  25  
TVT  H2   H2   H  0  1  N  N  N   3.941  -6.165  18.417  -5.331   3.167  -0.237  H2   TVT  26  
TVT  H3   H3   H  0  1  N  N  N   3.670  -5.306  16.863  -3.812   3.387   0.665  H3   TVT  27  
TVT  H4   H4   H  0  1  N  N  N   6.078  -5.251  18.455  -4.904   0.891  -0.079  H4   TVT  28  
TVT  H5   H5   H  0  1  N  N  N   2.134  -1.335  20.702   0.429   2.927  -0.115  H5   TVT  29  
TVT  H6   H6   H  0  1  N  N  N   1.849  -4.227  18.250   1.441  -0.721   0.117  H6   TVT  30  
TVT  H7   H7   H  0  1  N  N  N  -1.434  -2.527  22.167   3.190   4.058   0.894  H7   TVT  31  
TVT  H8   H8   H  0  1  N  N  N   0.278  -2.393  22.695   4.103   3.887  -0.624  H8   TVT  32  
TVT  H9   H9   H  0  1  N  N  N  -0.419  -1.162  21.588   2.330   4.040  -0.664  H9   TVT  33  
TVT  H10  H10  H  0  1  N  N  N   1.126  -6.375  17.535   6.143  -0.253   0.535  H10  TVT  34  
TVT  H11  H11  H  0  1  N  N  N  -0.354  -6.915  16.672   6.296  -1.912  -0.091  H11  TVT  35  
TVT  H12  H12  H  0  1  N  N  N   0.267  -5.246  16.433   5.782  -0.596  -1.174  H12  TVT  36  
TVT  H13  H13  H  0  1  N  N  N  -2.704  -4.789  18.666   3.146  -1.996   1.891  H13  TVT  37  
TVT  H14  H14  H  0  1  N  N  N  -1.972  -4.319  17.095   4.757  -2.730   1.699  H14  TVT  38  
TVT  H15  H15  H  0  1  N  N  N  -2.592  -5.988  17.333   4.603  -1.070   2.325  H15  TVT  39  
TVT  H16  H16  H  0  1  N  N  N   6.408  -0.787  19.686  -1.261  -2.069   0.164  H16  TVT  40  
#   #
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
TVT  F3   C14  SING  N  N   1  
TVT  C9   C8   SING  N  N   2  
TVT  C1   N1   SING  N  N   3  
TVT  C10  C8   SING  N  N   4  
TVT  N1   C2   SING  N  N   5  
TVT  C14  F1   SING  N  N   6  
TVT  C14  F2   SING  N  N   7  
TVT  C14  C13  SING  N  N   8  
TVT  C8   N4   SING  N  N   9  
TVT  C8   C11  SING  N  N  10  
TVT  C2   C13  DOUB  Y  N  11  
TVT  C2   N2   SING  Y  N  12  
TVT  C13  C12  SING  Y  N  13  
TVT  C5   N4   SING  Y  N  14  
TVT  C5   C4   DOUB  Y  N  15  
TVT  N2   C3   DOUB  Y  N  16  
TVT  N4   N5   SING  Y  N  17  
TVT  C11  N6   TRIP  N  N  18  
TVT  C12  N7   DOUB  Y  N  19  
TVT  C3   N7   SING  Y  N  20  
TVT  C3   N3   SING  N  N  21  
TVT  C4   N3   SING  N  N  22  
TVT  C4   C6   SING  Y  N  23  
TVT  N5   C6   DOUB  Y  N  24  
TVT  C6   C7   SING  N  N  25  
TVT  C1   H1   SING  N  N  26  
TVT  C1   H2   SING  N  N  27  
TVT  C1   H3   SING  N  N  28  
TVT  N1   H4   SING  N  N  29  
TVT  N3   H5   SING  N  N  30  
TVT  C5   H6   SING  N  N  31  
TVT  C7   H7   SING  N  N  32  
TVT  C7   H8   SING  N  N  33  
TVT  C7   H9   SING  N  N  34  
TVT  C9   H10  SING  N  N  35  
TVT  C9   H11  SING  N  N  36  
TVT  C9   H12  SING  N  N  37  
TVT  C10  H13  SING  N  N  38  
TVT  C10  H14  SING  N  N  39  
TVT  C10  H15  SING  N  N  40  
TVT  C12  H16  SING  N  N  41  
#   #
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
TVT  InChI             InChI                 1.03   "InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)"  
TVT  InChIKey          InChI                 1.03   ZPPUMAMZIMPJGP-UHFFFAOYSA-N  
TVT  SMILES_CANONICAL  CACTVS                3.385  "CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F"  
TVT  SMILES            CACTVS                3.385  "CNc1nc(Nc2cn(nc2C)C(C)(C)C#N)ncc1C(F)(F)F"  
TVT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(cn(n1)C(C)(C)C#N)Nc2ncc(c(n2)NC)C(F)(F)F"  
TVT  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(cn(n1)C(C)(C)C#N)Nc2ncc(c(n2)NC)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          TVT
_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-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TVT
_pdbx_chem_comp_synonyms.name        "2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TVT  "Create component"  2021-01-14  PDBE  
TVT  "Modify synonyms"   2021-03-01  PDBE  
TVT  "Initial release"   2021-07-07  RCSB  
##
