data_U0N
#

_chem_comp.id                                   U0N
_chem_comp.name                                 "4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H23 N9"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-azanyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-15
_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                       365.436
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U0N
_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       7BK1
_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
U0N  C1   C1   C  0  1  N  N  N   5.360   -5.541  13.504  -4.656   1.115  -2.105  C1   U0N   1  
U0N  N1   N1   N  0  1  N  N  N   4.597   -7.229  15.154  -4.081   0.664   0.261  N1   U0N   2  
U0N  C2   C2   C  0  1  N  N  R   5.593   -6.910  14.123  -4.736   0.112  -0.953  C2   U0N   3  
U0N  N2   N2   N  0  1  N  N  N   7.542   -4.789  16.675  -3.159  -3.060   0.030  N2   U0N   4  
U0N  C3   C3   C  0  1  N  N  N   5.390   -8.083  13.155  -6.205  -0.112  -0.535  C3   U0N   5  
U0N  N3   N3   N  0  1  N  N  N   5.383   -3.173  19.255   0.476  -2.586  -0.053  N3   U0N   6  
U0N  C4   C4   C  0  1  N  N  N   4.947   -9.234  14.044  -6.166  -0.257   1.001  C4   U0N   7  
U0N  N4   N4   N  0  1  Y  N  N   3.132   -3.524  19.605   1.716  -0.579   0.019  N4   U0N   8  
U0N  C5   C5   C  0  1  N  N  N   3.998   -8.558  14.988  -4.678  -0.108   1.381  C5   U0N   9  
U0N  N5   N5   N  0  1  N  N  N   0.868   -3.828  20.073   3.027   1.352   0.084  N5   U0N  10  
U0N  C6   C6   C  0  1  Y  N  N   4.277   -6.353  16.216  -2.714   0.485   0.210  C6   U0N  11  
U0N  N6   N6   N  0  1  Y  N  N  -2.103   -5.810  19.984   5.550  -1.149  -0.128  N6   U0N  12  
U0N  C7   C7   C  0  1  Y  N  N   5.056   -5.434  16.952  -2.067  -0.738   0.124  C7   U0N  13  
U0N  N7   N7   N  0  1  Y  N  N  -2.299   -5.144  21.158   6.321   0.019  -0.087  N7   U0N  14  
U0N  C8   C8   C  0  1  N  N  N   6.438   -5.124  16.787  -2.676  -2.033   0.072  C8   U0N  15  
U0N  N8   N8   N  0  1  Y  N  N   1.782   -5.090  18.390   0.702   1.505   0.163  N8   U0N  16  
U0N  C9   C9   C  0  1  Y  N  N   4.177   -4.826  17.919  -0.625  -0.435   0.097  C9   U0N  17  
U0N  N9   N9   N  0  1  Y  N  N   2.978   -6.314  16.680  -1.784   1.483   0.236  N9   U0N  18  
U0N  C10  C10  C  0  1  Y  N  N   4.259   -3.842  18.940   0.543  -1.205   0.020  C10  U0N  19  
U0N  C11  C11  C  0  1  Y  N  N   1.971   -4.156  19.323   1.782   0.744   0.089  C11  U0N  20  
U0N  C12  C12  C  0  1  Y  N  N  -0.334   -4.534  20.236   4.193   0.566   0.006  C12  U0N  21  
U0N  C13  C13  C  0  1  Y  N  N  -0.932   -5.448  19.406   4.241  -0.788  -0.069  C13  U0N  22  
U0N  C14  C14  C  0  1  N  N  N  -3.114   -6.756  19.514   6.063  -2.518  -0.223  C14  U0N  23  
U0N  C15  C15  C  0  1  Y  N  N  -1.221   -4.380  21.314   5.512   1.044  -0.007  C15  U0N  24  
U0N  C16  C16  C  0  1  N  N  N  -1.096   -3.532  22.538   5.926   2.492   0.060  C16  U0N  25  
U0N  C17  C17  C  0  1  Y  N  N   2.896   -5.397  17.706  -0.514   0.961   0.169  C17  U0N  26  
U0N  C18  C18  C  0  1  N  N  N   1.806   -7.040  16.185  -2.096   2.911   0.323  C18  U0N  27  
U0N  H1   H1   H  0  1  N  N  N   5.526   -4.762  14.263  -3.611   1.327  -2.331  H1   U0N  28  
U0N  H2   H2   H  0  1  N  N  N   6.059   -5.393  12.668  -5.141   0.695  -2.987  H2   U0N  29  
U0N  H3   H3   H  0  1  N  N  N   4.326   -5.477  13.133  -5.160   2.038  -1.819  H3   U0N  30  
U0N  H4   H4   H  0  1  N  N  N   6.608   -6.956  14.545  -4.272  -0.832  -1.239  H4   U0N  31  
U0N  H5   H5   H  0  1  N  N  N   6.330   -8.329  12.639  -6.814   0.745  -0.819  H5   U0N  32  
U0N  H6   H6   H  0  1  N  N  N   4.615   -7.845  12.412  -6.594  -1.023  -0.991  H6   U0N  33  
U0N  H7   H7   H  0  1  N  N  N   5.185   -2.508  19.976  -0.386  -3.031  -0.052  H7   U0N  34  
U0N  H8   H8   H  0  1  N  N  N   6.075   -3.818  19.578   1.292  -3.109  -0.106  H8   U0N  35  
U0N  H9   H9   H  0  1  N  N  N   4.440  -10.016  13.460  -6.757   0.530   1.470  H9   U0N  36  
U0N  H10  H10  H  0  1  N  N  N   5.800   -9.673  14.582  -6.537  -1.238   1.298  H10  U0N  37  
U0N  H11  H11  H  0  1  N  N  N   2.990   -8.487  14.553  -4.206  -1.088   1.461  H11  U0N  38  
U0N  H12  H12  H  0  1  N  N  N   3.946   -9.092  15.948  -4.577   0.441   2.317  H12  U0N  39  
U0N  H13  H13  H  0  1  N  N  N   0.930   -2.964  20.573   3.096   2.318   0.135  H13  U0N  40  
U0N  H14  H14  H  0  1  N  N  N  -0.542   -5.811  18.467   3.393  -1.457  -0.081  H14  U0N  41  
U0N  H15  H15  H  0  1  N  N  N  -3.946   -6.792  20.233   6.225  -2.916   0.778  H15  U0N  42  
U0N  H16  H16  H  0  1  N  N  N  -3.491   -6.432  18.533   5.340  -3.141  -0.750  H16  U0N  43  
U0N  H17  H17  H  0  1  N  N  N  -2.665   -7.756  19.422   7.006  -2.515  -0.770  H17  U0N  44  
U0N  H18  H18  H  0  1  N  N  N  -1.980   -3.676  23.176   5.995   2.898  -0.949  H18  U0N  45  
U0N  H19  H19  H  0  1  N  N  N  -0.192   -3.821  23.094   5.185   3.055   0.628  H19  U0N  46  
U0N  H20  H20  H  0  1  N  N  N  -1.024   -2.474  22.245   6.896   2.570   0.551  H20  U0N  47  
U0N  H21  H21  H  0  1  N  N  N   0.926   -6.772  16.789  -2.143   3.210   1.370  H21  U0N  48  
U0N  H22  H22  H  0  1  N  N  N   1.625   -6.771  15.134  -1.319   3.484  -0.184  H22  U0N  49  
U0N  H23  H23  H  0  1  N  N  N   1.987   -8.122  16.260  -3.058   3.103  -0.153  H23  U0N  50  
#   #
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
U0N  C3   C4   SING  N  N   1  
U0N  C3   C2   SING  N  N   2  
U0N  C1   C2   SING  N  N   3  
U0N  C4   C5   SING  N  N   4  
U0N  C2   N1   SING  N  N   5  
U0N  C5   N1   SING  N  N   6  
U0N  N1   C6   SING  N  N   7  
U0N  C18  N9   SING  N  N   8  
U0N  C6   N9   SING  Y  N   9  
U0N  C6   C7   DOUB  Y  N  10  
U0N  N2   C8   TRIP  N  N  11  
U0N  N9   C17  SING  Y  N  12  
U0N  C8   C7   SING  N  N  13  
U0N  C7   C9   SING  Y  N  14  
U0N  C17  C9   DOUB  Y  N  15  
U0N  C17  N8   SING  Y  N  16  
U0N  C9   C10  SING  Y  N  17  
U0N  N8   C11  DOUB  Y  N  18  
U0N  C10  N3   SING  N  N  19  
U0N  C10  N4   DOUB  Y  N  20  
U0N  C11  N4   SING  Y  N  21  
U0N  C11  N5   SING  N  N  22  
U0N  C13  N6   SING  Y  N  23  
U0N  C13  C12  DOUB  Y  N  24  
U0N  C14  N6   SING  N  N  25  
U0N  N6   N7   SING  Y  N  26  
U0N  N5   C12  SING  N  N  27  
U0N  C12  C15  SING  Y  N  28  
U0N  N7   C15  DOUB  Y  N  29  
U0N  C15  C16  SING  N  N  30  
U0N  C1   H1   SING  N  N  31  
U0N  C1   H2   SING  N  N  32  
U0N  C1   H3   SING  N  N  33  
U0N  C2   H4   SING  N  N  34  
U0N  C3   H5   SING  N  N  35  
U0N  C3   H6   SING  N  N  36  
U0N  N3   H7   SING  N  N  37  
U0N  N3   H8   SING  N  N  38  
U0N  C4   H9   SING  N  N  39  
U0N  C4   H10  SING  N  N  40  
U0N  C5   H11  SING  N  N  41  
U0N  C5   H12  SING  N  N  42  
U0N  N5   H13  SING  N  N  43  
U0N  C13  H14  SING  N  N  44  
U0N  C14  H15  SING  N  N  45  
U0N  C14  H16  SING  N  N  46  
U0N  C14  H17  SING  N  N  47  
U0N  C16  H18  SING  N  N  48  
U0N  C16  H19  SING  N  N  49  
U0N  C16  H20  SING  N  N  50  
U0N  C18  H21  SING  N  N  51  
U0N  C18  H22  SING  N  N  52  
U0N  C18  H23  SING  N  N  53  
#   #
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
U0N  InChI             InChI                 1.03   "InChI=1S/C18H23N9/c1-10-6-5-7-27(10)17-12(8-19)14-15(20)22-18(23-16(14)26(17)4)21-13-9-25(3)24-11(13)2/h9-10H,5-7H2,1-4H3,(H3,20,21,22,23)/t10-/m1/s1"  
U0N  InChIKey          InChI                 1.03   HZCHVYOFMPDLIU-SNVBAGLBSA-N  
U0N  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N"  
U0N  SMILES            CACTVS                3.385  "C[CH]1CCCN1c2n(C)c3nc(Nc4cn(C)nc4C)nc(N)c3c2C#N"  
U0N  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(cn(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCC[C@H]4C)C#N)N"  
U0N  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(cn(n1)C)Nc2nc(c3c(c(n(c3n2)C)N4CCCC4C)C#N)N"  
#
_pdbx_chem_comp_identifier.comp_id          U0N
_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       "4-azanyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     U0N
_pdbx_chem_comp_synonyms.name        "4-azanyl-2-[(1,3-dimethylpyrazol-4-yl)amino]-7-methyl-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
_pdbx_chem_comp_synonyms.provenance  PDB
_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
U0N  "Create component"  2021-01-15  PDBE  
U0N  "Modify synonyms"   2021-03-13  RCSB  
U0N  "Initial release"   2021-07-07  RCSB  
##
