data_Q0E
#

_chem_comp.id                                   Q0E
_chem_comp.name                                 "4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H11 N7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-04
_chem_comp.pdbx_modified_date                   2021-05-07
_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                       277.284
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q0E
_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       6YY9
_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
Q0E  C10  C1   C  0  1  Y  N  N  20.196  15.437  34.518  -0.757   0.032  -0.247  C10  Q0E   1  
Q0E  N12  N1   N  0  1  Y  N  N  20.762  14.988  36.566   1.320  -0.167  -0.930  N12  Q0E   2  
Q0E  C15  C2   C  0  1  N  N  N  21.090  14.282  37.782   2.600   0.073  -1.602  C15  Q0E   3  
Q0E  C17  C3   C  0  1  Y  N  N  23.405  14.989  38.517   4.060   1.310   0.018  C17  Q0E   4  
Q0E  C20  C4   C  0  1  Y  N  N  24.622  13.073  36.991   5.386  -0.957   0.724  C20  Q0E   5  
Q0E  C21  C5   C  0  1  Y  N  N  23.238  13.164  36.980   4.377  -1.044  -0.222  C21  Q0E   6  
Q0E  N01  N2   N  0  1  N  N  N  19.451  13.054  30.112  -5.594  -0.627   0.457  N01  Q0E   7  
Q0E  C02  C6   C  0  1  Y  N  N  19.385  14.192  30.893  -4.497   0.196   0.294  C02  Q0E   8  
Q0E  N03  N3   N  0  1  Y  N  N  18.929  15.328  30.400  -4.635   1.518   0.306  N03  Q0E   9  
Q0E  C04  C7   C  0  1  Y  N  N  18.878  16.429  31.139  -3.594   2.312   0.151  C04  Q0E  10  
Q0E  N05  N4   N  0  1  Y  N  N  19.283  16.435  32.419  -2.374   1.850  -0.023  N05  Q0E  11  
Q0E  C06  C8   C  0  1  Y  N  N  19.747  15.343  33.017  -2.132   0.540  -0.051  C06  Q0E  12  
Q0E  C07  C9   C  0  1  Y  N  N  19.834  14.154  32.263  -3.211  -0.352   0.117  C07  Q0E  13  
Q0E  C08  C10  C  0  1  N  N  N  20.360  12.839  32.840  -3.006  -1.769   0.102  C08  Q0E  14  
Q0E  N09  N5   N  0  1  N  N  N  20.752  11.848  33.256  -2.844  -2.893   0.090  N09  Q0E  15  
Q0E  C11  C11  C  0  1  Y  N  N  20.376  14.417  35.427   0.221   0.603  -1.031  C11  Q0E  16  
Q0E  N13  N6   N  0  1  Y  N  N  20.839  16.328  36.431   1.033  -1.236  -0.073  N13  Q0E  17  
Q0E  C14  C12  C  0  1  Y  N  N  20.473  16.633  35.166  -0.201  -1.126   0.338  C14  Q0E  18  
Q0E  C16  C13  C  0  1  Y  N  N  22.608  14.159  37.781   3.705   0.116  -0.578  C16  Q0E  19  
Q0E  N18  N7   N  0  1  Y  N  N  24.723  14.866  38.497   5.029   1.356   0.911  N18  Q0E  20  
Q0E  C19  C14  C  0  1  Y  N  N  25.343  13.951  37.770   5.690   0.274   1.274  C19  Q0E  21  
Q0E  H1   H1   H  0  1  N  N  N  20.750  14.850  38.661   2.793  -0.731  -2.312  H1   Q0E  22  
Q0E  H2   H2   H  0  1  N  N  N  20.623  13.286  37.787   2.559   1.024  -2.132  H2   Q0E  23  
Q0E  H3   H3   H  0  1  N  N  N  22.953  15.758  39.125   3.542   2.218  -0.254  H3   Q0E  24  
Q0E  H4   H4   H  0  1  N  N  N  25.127  12.325  36.398   5.931  -1.840   1.026  H4   Q0E  25  
Q0E  H5   H5   H  0  1  N  N  N  22.648  12.492  36.374   4.118  -1.992  -0.669  H5   Q0E  26  
Q0E  H6   H6   H  0  1  N  N  N  19.114  13.260  29.193  -5.483  -1.590   0.451  H6   Q0E  27  
Q0E  H7   H7   H  0  1  N  N  N  20.400  12.742  30.057  -6.475  -0.241   0.578  H7   Q0E  28  
Q0E  H8   H8   H  0  1  N  N  N  18.502  17.342  30.701  -3.749   3.381   0.167  H8   Q0E  29  
Q0E  H9   H9   H  0  1  N  N  N  20.232  13.361  35.250   0.124   1.504  -1.619  H9   Q0E  30  
Q0E  H10  H10  H  0  1  N  N  N  20.408  17.623  34.739  -0.709  -1.803   1.009  H10  Q0E  31  
Q0E  H11  H11  H  0  1  N  N  N  26.421  13.892  37.787   6.475   0.350   2.012  H11  Q0E  32  
#   #
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
Q0E  N01  C02  SING  N  N   1  
Q0E  N03  C02  DOUB  Y  N   2  
Q0E  N03  C04  SING  Y  N   3  
Q0E  C02  C07  SING  Y  N   4  
Q0E  C04  N05  DOUB  Y  N   5  
Q0E  C07  C08  SING  N  N   6  
Q0E  C07  C06  DOUB  Y  N   7  
Q0E  N05  C06  SING  Y  N   8  
Q0E  C08  N09  TRIP  N  N   9  
Q0E  C06  C10  SING  N  N  10  
Q0E  C10  C14  SING  Y  N  11  
Q0E  C10  C11  DOUB  Y  N  12  
Q0E  C14  N13  DOUB  Y  N  13  
Q0E  C11  N12  SING  Y  N  14  
Q0E  N13  N12  SING  Y  N  15  
Q0E  N12  C15  SING  N  N  16  
Q0E  C21  C20  DOUB  Y  N  17  
Q0E  C21  C16  SING  Y  N  18  
Q0E  C20  C19  SING  Y  N  19  
Q0E  C19  N18  DOUB  Y  N  20  
Q0E  C16  C15  SING  N  N  21  
Q0E  C16  C17  DOUB  Y  N  22  
Q0E  N18  C17  SING  Y  N  23  
Q0E  C15  H1   SING  N  N  24  
Q0E  C15  H2   SING  N  N  25  
Q0E  C17  H3   SING  N  N  26  
Q0E  C20  H4   SING  N  N  27  
Q0E  C21  H5   SING  N  N  28  
Q0E  N01  H6   SING  N  N  29  
Q0E  N01  H7   SING  N  N  30  
Q0E  C04  H8   SING  N  N  31  
Q0E  C11  H9   SING  N  N  32  
Q0E  C14  H10  SING  N  N  33  
Q0E  C19  H11  SING  N  N  34  
#   #
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
Q0E  InChI             InChI                 1.03   "InChI=1S/C14H11N7/c15-4-12-13(18-9-19-14(12)16)11-6-20-21(8-11)7-10-2-1-3-17-5-10/h1-3,5-6,8-9H,7H2,(H2,16,18,19)"  
Q0E  InChIKey          InChI                 1.03   CXHWYZDXLJBAJA-UHFFFAOYSA-N  
Q0E  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N"  
Q0E  SMILES            CACTVS                3.385  "Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N"  
Q0E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cnc1)Cn2cc(cn2)c3c(c(ncn3)N)C#N"  
Q0E  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cnc1)Cn2cc(cn2)c3c(c(ncn3)N)C#N"  
#
_pdbx_chem_comp_identifier.comp_id          Q0E
_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-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-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
Q0E  "Create component"  2020-05-04  PDBE  
Q0E  "Initial release"   2021-05-12  RCSB  
##
