data_GUV
#

_chem_comp.id                                   GUV
_chem_comp.name                                 "1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H14 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-06-01
_chem_comp.pdbx_modified_date                   2019-04-05
_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                       242.276
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GUV
_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       5QI2
_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
GUV  N1   N1   N  0  1  Y  N  N  15.885  21.160  21.305   4.204  -1.079   0.094  N1   GUV   1  
GUV  N3   N2   N  0  1  N  N  N  22.117  24.455  23.752  -2.935   0.629  -0.446  N3   GUV   2  
GUV  C4   C1   C  0  1  Y  N  N  17.476  22.847  21.855   3.161   1.000   0.301  C4   GUV   3  
GUV  C5   C2   C  0  1  Y  N  N  17.868  22.088  22.951   1.942   0.380   0.014  C5   GUV   4  
GUV  C6   C3   C  0  1  Y  N  N  18.948  22.523  23.883   0.687   1.169  -0.034  C6   GUV   5  
GUV  C7   C4   C  0  1  Y  N  N  18.923  22.186  25.231   0.728   2.556   0.104  C7   GUV   6  
GUV  C8   C5   C  0  1  Y  N  N  19.941  22.581  26.087  -0.441   3.288   0.059  C8   GUV   7  
GUV  C10  C6   C  0  1  Y  N  N  21.049  23.685  24.270  -1.704   1.270  -0.262  C10  GUV   8  
GUV  C13  C7   C  0  1  N  N  N  24.427  25.141  20.982  -4.496  -2.605   0.344  C13  GUV   9  
GUV  C1   C8   C  0  1  N  N  N  15.669  19.153  22.640   2.979  -3.117  -0.440  C1   GUV  10  
GUV  C2   C9   C  0  1  Y  N  N  16.317  20.475  22.368   3.039  -1.635  -0.174  C2   GUV  11  
GUV  C3   C10  C  0  1  Y  N  N  16.476  22.335  21.050   4.302   0.220   0.334  C3   GUV  12  
GUV  N2   N3   N  0  1  Y  N  N  17.284  20.899  23.198   1.926  -0.932  -0.216  N2   GUV  13  
GUV  C9   C11  C  0  1  Y  N  N  20.998  23.338  25.619  -1.655   2.651  -0.123  C9   GUV  14  
GUV  C11  C12  C  0  1  Y  N  N  20.022  23.280  23.420  -0.534   0.527  -0.223  C11  GUV  15  
GUV  C12  C13  C  0  1  N  N  N  22.860  24.165  22.623  -3.135  -0.604   0.061  C12  GUV  16  
GUV  O1   O1   O  0  1  N  N  N  22.803  23.064  22.057  -2.283  -1.120   0.758  O1   GUV  17  
GUV  N4   N4   N  0  1  N  N  N  23.625  25.184  22.186  -4.278  -1.265  -0.207  N4   GUV  18  
GUV  H1   H1   H  0  1  N  N  N  22.357  25.288  24.250  -3.644   1.072  -0.937  H1   GUV  19  
GUV  H2   H2   H  0  1  N  N  N  17.935  23.801  21.640   3.210   2.062   0.491  H2   GUV  20  
GUV  H3   H3   H  0  1  N  N  N  18.098  21.607  25.619   1.674   3.057   0.246  H3   GUV  21  
GUV  H4   H4   H  0  1  N  N  N  19.907  22.294  27.128  -0.408   4.362   0.167  H4   GUV  22  
GUV  H5   H5   H  0  1  N  N  N  24.952  26.099  20.856  -4.465  -2.560   1.432  H5   GUV  23  
GUV  H6   H6   H  0  1  N  N  N  25.163  24.327  21.061  -5.469  -2.977   0.022  H6   GUV  24  
GUV  H7   H7   H  0  1  N  N  N  23.775  24.963  20.114  -3.714  -3.276  -0.014  H7   GUV  25  
GUV  H8   H8   H  0  1  N  N  N  14.902  18.956  21.876   2.816  -3.648   0.498  H8   GUV  26  
GUV  H9   H9   H  0  1  N  N  N  16.430  18.359  22.610   2.158  -3.330  -1.125  H9   GUV  27  
GUV  H10  H10  H  0  1  N  N  N  15.199  19.173  23.634   3.918  -3.445  -0.885  H10  GUV  28  
GUV  H11  H11  H  0  1  N  N  N  16.160  22.901  20.186   5.262   0.664   0.552  H11  GUV  29  
GUV  H12  H12  H  0  1  N  N  N  21.779  23.658  26.293  -2.567   3.229  -0.153  H12  GUV  30  
GUV  H13  H13  H  0  1  N  N  N  20.059  23.560  22.377  -0.570  -0.547  -0.335  H13  GUV  31  
GUV  H14  H14  H  0  1  N  N  N  23.640  26.024  22.728  -4.958  -0.854  -0.763  H14  GUV  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
GUV  C13  N4   SING  N  N   1  
GUV  C3   N1   DOUB  Y  N   2  
GUV  C3   C4   SING  Y  N   3  
GUV  N1   C2   SING  Y  N   4  
GUV  C4   C5   DOUB  Y  N   5  
GUV  O1   C12  DOUB  N  N   6  
GUV  N4   C12  SING  N  N   7  
GUV  C2   C1   SING  N  N   8  
GUV  C2   N2   DOUB  Y  N   9  
GUV  C12  N3   SING  N  N  10  
GUV  C5   N2   SING  Y  N  11  
GUV  C5   C6   SING  N  N  12  
GUV  C11  C6   DOUB  Y  N  13  
GUV  C11  C10  SING  Y  N  14  
GUV  N3   C10  SING  N  N  15  
GUV  C6   C7   SING  Y  N  16  
GUV  C10  C9   DOUB  Y  N  17  
GUV  C7   C8   DOUB  Y  N  18  
GUV  C9   C8   SING  Y  N  19  
GUV  N3   H1   SING  N  N  20  
GUV  C4   H2   SING  N  N  21  
GUV  C7   H3   SING  N  N  22  
GUV  C8   H4   SING  N  N  23  
GUV  C13  H5   SING  N  N  24  
GUV  C13  H6   SING  N  N  25  
GUV  C13  H7   SING  N  N  26  
GUV  C1   H8   SING  N  N  27  
GUV  C1   H9   SING  N  N  28  
GUV  C1   H10  SING  N  N  29  
GUV  C3   H11  SING  N  N  30  
GUV  C9   H12  SING  N  N  31  
GUV  C11  H13  SING  N  N  32  
GUV  N4   H14  SING  N  N  33  
#   #
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
GUV  InChI             InChI                 1.03   "InChI=1S/C13H14N4O/c1-9-15-7-6-12(16-9)10-4-3-5-11(8-10)17-13(18)14-2/h3-8H,1-2H3,(H2,14,17,18)"  
GUV  InChIKey          InChI                 1.03   AEADJOBCASCCHA-UHFFFAOYSA-N  
GUV  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)Nc1cccc(c1)c2ccnc(C)n2"  
GUV  SMILES            CACTVS                3.385  "CNC(=O)Nc1cccc(c1)c2ccnc(C)n2"  
GUV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1nccc(n1)c2cccc(c2)NC(=O)NC"  
GUV  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1nccc(n1)c2cccc(c2)NC(=O)NC"  
#
_pdbx_chem_comp_identifier.comp_id          GUV
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "1-methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GUV  "Create component"  2018-06-01  RCSB  
GUV  "Initial release"   2019-04-10  RCSB  
##
