data_UQG
#

_chem_comp.id                                   UQG
_chem_comp.name                                 "4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H17 N5 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-27
_chem_comp.pdbx_modified_date                   2020-06-19
_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                       319.360
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UQG
_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       6X5L
_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
UQG  N    N1   N  0  1  Y  N  N  23.751   8.003  28.131  -0.407  -1.081  -0.475  N    UQG   1  
UQG  C    C1   C  0  1  N  N  N  18.548   7.129  21.341   7.876   0.470   0.276  C    UQG   2  
UQG  O    O1   O  0  1  N  N  N  23.720   8.688  24.570   1.702   1.681   0.454  O    UQG   3  
UQG  C1   C2   C  0  1  Y  N  N  19.495   7.242  22.514   6.399   0.202   0.144  C1   UQG   4  
UQG  C10  C3   C  0  1  Y  N  N  22.503   7.498  28.196   0.505  -1.998  -0.731  C10  UQG   5  
UQG  C11  C4   C  0  1  Y  N  N  26.539   9.386  27.362  -2.376   0.753   0.154  C11  UQG   6  
UQG  C12  C5   C  0  1  Y  N  N  27.539   9.977  26.588  -2.775  -0.520   0.547  C12  UQG   7  
UQG  C13  C6   C  0  1  Y  N  N  28.700  10.449  27.177  -4.109  -0.863   0.525  C13  UQG   8  
UQG  C14  C7   C  0  1  Y  N  N  28.894  10.341  28.552  -5.061   0.069   0.107  C14  UQG   9  
UQG  C15  C8   C  0  1  Y  N  N  27.880   9.772  29.323  -4.658   1.346  -0.287  C15  UQG  10  
UQG  C16  C9   C  0  1  Y  N  N  26.717   9.297  28.736  -3.323   1.684  -0.263  C16  UQG  11  
UQG  C17  C10  C  0  1  N  N  N  30.184  10.746  29.172  -6.494  -0.296   0.081  C17  UQG  12  
UQG  C2   C11  C  0  1  Y  N  N  20.247   8.389  22.712   5.895  -1.047   0.461  C2   UQG  13  
UQG  C3   C12  C  0  1  Y  N  N  21.011   8.558  23.852   4.543  -1.299   0.342  C3   UQG  14  
UQG  C4   C13  C  0  1  Y  N  N  21.081   7.565  24.832   3.685  -0.292  -0.097  C4   UQG  15  
UQG  C5   C14  C  0  1  Y  N  N  20.341   6.401  24.617   4.198   0.965  -0.414  C5   UQG  16  
UQG  C6   C15  C  0  1  Y  N  N  19.568   6.246  23.478   5.551   1.207  -0.287  C6   UQG  17  
UQG  C7   C16  C  0  1  Y  N  N  22.030   7.704  25.973   2.232  -0.556  -0.226  C7   UQG  18  
UQG  C8   C17  C  0  1  Y  N  N  23.299   8.251  25.772   1.300   0.445   0.056  C8   UQG  19  
UQG  C9   C18  C  0  1  Y  N  N  24.131   8.379  26.891  -0.058   0.140  -0.083  C9   UQG  20  
UQG  N1   N2   N  0  1  Y  N  N  21.616   7.324  27.200   1.793  -1.755  -0.613  N1   UQG  21  
UQG  N2   N3   N  0  1  N  N  N  25.390   8.928  26.667  -1.027   1.099   0.183  N2   UQG  22  
UQG  N3   N4   N  0  1  N  N  N  31.257  10.897  28.429  -6.869  -1.490   0.449  N3   UQG  23  
UQG  N4   N5   N  0  1  N  N  N  30.258  10.942  30.464  -7.433   0.624  -0.331  N4   UQG  24  
UQG  H3   H1   H  0  1  N  N  N  19.069   6.662  20.492   8.373   0.232  -0.664  H3   UQG  25  
UQG  H4   H2   H  0  1  N  N  N  17.684   6.511  21.626   8.034   1.522   0.514  H4   UQG  26  
UQG  H2   H3   H  0  1  N  N  N  18.201   8.132  21.052   8.288  -0.148   1.073  H2   UQG  27  
UQG  H17  H4   H  0  1  N  N  N  24.606   9.021  24.646   1.846   2.302  -0.274  H17  UQG  28  
UQG  H9   H5   H  0  1  N  N  N  22.171   7.193  29.177   0.185  -2.980  -1.046  H9   UQG  29  
UQG  H11  H6   H  0  1  N  N  N  27.406  10.067  25.520  -2.039  -1.241   0.870  H11  UQG  30  
UQG  H12  H7   H  0  1  N  N  N  29.463  10.906  26.564  -4.418  -1.852   0.829  H12  UQG  31  
UQG  H13  H8   H  0  1  N  N  N  28.003   9.700  30.394  -5.393   2.069  -0.610  H13  UQG  32  
UQG  H14  H9   H  0  1  N  N  N  25.946   8.856  29.350  -3.011   2.672  -0.567  H14  UQG  33  
UQG  H5   H10  H  0  1  N  N  N  20.236   9.166  21.962   6.561  -1.827   0.800  H5   UQG  34  
UQG  H6   H11  H  0  1  N  N  N  21.564   9.476  23.987   4.151  -2.275   0.589  H6   UQG  35  
UQG  H7   H12  H  0  1  N  N  N  20.372   5.609  25.350   3.538   1.749  -0.754  H7   UQG  36  
UQG  H8   H13  H  0  1  N  N  N  19.011   5.332  23.337   5.950   2.181  -0.528  H8   UQG  37  
UQG  H10  H14  H  0  1  N  N  N  25.533   9.036  25.683  -0.764   2.010   0.390  H10  UQG  38  
UQG  H    H15  H  0  1  N  N  N  32.054  11.161  28.972  -7.809  -1.729   0.432  H    UQG  39  
UQG  H16  H16  H  0  1  N  N  N  29.447  10.819  31.036  -7.154   1.512  -0.605  H16  UQG  40  
UQG  H15  H17  H  0  1  N  N  N  31.126  11.214  30.880  -8.372   0.385  -0.348  H15  UQG  41  
#   #
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
UQG  C    C1   SING  N  N   1  
UQG  C1   C2   DOUB  Y  N   2  
UQG  C1   C6   SING  Y  N   3  
UQG  C2   C3   SING  Y  N   4  
UQG  C6   C5   DOUB  Y  N   5  
UQG  C3   C4   DOUB  Y  N   6  
UQG  O    C8   SING  N  N   7  
UQG  C5   C4   SING  Y  N   8  
UQG  C4   C7   SING  N  N   9  
UQG  C8   C7   DOUB  Y  N  10  
UQG  C8   C9   SING  Y  N  11  
UQG  C7   N1   SING  Y  N  12  
UQG  C12  C13  DOUB  Y  N  13  
UQG  C12  C11  SING  Y  N  14  
UQG  N2   C9   SING  N  N  15  
UQG  N2   C11  SING  N  N  16  
UQG  C9   N    DOUB  Y  N  17  
UQG  C13  C14  SING  Y  N  18  
UQG  N1   C10  DOUB  Y  N  19  
UQG  C11  C16  DOUB  Y  N  20  
UQG  N    C10  SING  Y  N  21  
UQG  N3   C17  DOUB  N  N  22  
UQG  C14  C17  SING  N  N  23  
UQG  C14  C15  DOUB  Y  N  24  
UQG  C16  C15  SING  Y  N  25  
UQG  C17  N4   SING  N  N  26  
UQG  C    H3   SING  N  N  27  
UQG  C    H4   SING  N  N  28  
UQG  C    H2   SING  N  N  29  
UQG  O    H17  SING  N  N  30  
UQG  C10  H9   SING  N  N  31  
UQG  C12  H11  SING  N  N  32  
UQG  C13  H12  SING  N  N  33  
UQG  C15  H13  SING  N  N  34  
UQG  C16  H14  SING  N  N  35  
UQG  C2   H5   SING  N  N  36  
UQG  C3   H6   SING  N  N  37  
UQG  C5   H7   SING  N  N  38  
UQG  C6   H8   SING  N  N  39  
UQG  N2   H10  SING  N  N  40  
UQG  N3   H    SING  N  N  41  
UQG  N4   H16  SING  N  N  42  
UQG  N4   H15  SING  N  N  43  
#   #
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
UQG  SMILES            ACDLabs               12.01  "n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc(cc3)/C(N)=N"  
UQG  InChI             InChI                 1.03   "InChI=1S/C18H17N5O/c1-11-2-4-12(5-3-11)15-16(24)18(22-10-21-15)23-14-8-6-13(7-9-14)17(19)20/h2-10,24H,1H3,(H3,19,20)(H,21,22,23)"  
UQG  InChIKey          InChI                 1.03   FQSMNGLHSXWGEE-UHFFFAOYSA-N  
UQG  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3)C(N)=N)c2O"  
UQG  SMILES            CACTVS                3.385  "Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3)C(N)=N)c2O"  
UQG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C(\c1ccc(cc1)Nc2c(c(ncn2)c3ccc(cc3)C)O)/N"  
UQG  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1)c2c(c(ncn2)Nc3ccc(cc3)C(=N)N)O"  
#   #
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
UQG  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide"  
UQG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[[6-(4-methylphenyl)-5-oxidanyl-pyrimidin-4-yl]amino]benzenecarboximidamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UQG  "Create component"  2020-05-27  RCSB  
UQG  "Initial release"   2020-06-24  RCSB  
##
