data_VUA
#

_chem_comp.id                                   VUA
_chem_comp.name                                 "4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H24 N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-15
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       296.410
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VUA
_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       7K41
_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
VUA  N1   N1   N  0  1  Y  N  N   -8.664  -10.998  12.805   0.318  -1.698  -0.127  N1   VUA   1  
VUA  N3   N2   N  0  1  N  N  N   -8.790  -11.949   8.837  -3.532  -0.362  -0.362  N3   VUA   2  
VUA  C4   C1   C  0  1  Y  N  N   -5.224  -10.303  11.564   5.418   0.588   1.284  C4   VUA   3  
VUA  C5   C2   C  0  1  Y  N  N   -5.325   -9.313   9.400   5.544   0.530  -1.106  C5   VUA   4  
VUA  C6   C3   C  0  1  Y  N  N   -9.055  -12.619  11.118  -1.962  -2.193  -0.234  C6   VUA   5  
VUA  C7   C4   C  0  1  Y  N  N   -9.001  -12.235  12.433  -0.647  -2.606  -0.155  C7   VUA   6  
VUA  C8   C5   C  0  1  Y  N  N   -5.499   -9.205  10.768   4.827   0.778   0.049  C8   VUA   7  
VUA  C10  C6   C  0  1  Y  N  N   -8.368  -10.102  11.863   0.036  -0.404  -0.174  C10  VUA   8  
VUA  C13  C7   C  0  1  N  N  N   -9.129  -13.266   8.296  -3.571   1.105  -0.400  C13  VUA   9  
VUA  C15  C8   C  0  1  N  N  N  -10.141  -11.984   6.378  -5.901   1.050   0.495  C15  VUA  10  
VUA  C17  C9   C  0  1  N  N  N   -5.998   -7.933  11.387   3.400   1.256  -0.038  C17  VUA  11  
VUA  C1   C10  C  0  1  Y  N  N   -4.619  -11.581   9.613   7.446  -0.092   0.208  C1   VUA  12  
VUA  C2   C11  C  0  1  Y  N  N   -4.785  -11.482  10.991   6.729   0.156   1.364  C2   VUA  13  
VUA  C3   C12  C  0  1  Y  N  N   -4.891  -10.488   8.814   6.853   0.092  -1.026  C3   VUA  14  
VUA  C9   C13  C  0  1  Y  N  N   -8.755  -11.629  10.207  -2.228  -0.822  -0.282  C9   VUA  15  
VUA  C11  C14  C  0  1  N  N  N  -10.324  -13.108   7.380  -5.009   1.573  -0.635  C11  VUA  16  
VUA  C12  C15  C  0  1  N  N  N   -9.779  -10.693   7.074  -5.805  -0.477   0.544  C12  VUA  17  
VUA  C14  C16  C  0  1  N  N  N   -8.488  -10.931   7.844  -4.344  -0.886   0.744  C14  VUA  18  
VUA  C16  C17  C  0  1  N  N  N  -11.415  -11.755   5.635  -7.351   1.463   0.234  C16  VUA  19  
VUA  C18  C18  C  0  1  N  N  N   -7.544   -7.905  11.344   2.459   0.049  -0.058  C18  VUA  20  
VUA  N2   N3   N  0  1  Y  N  N   -8.420  -10.380  10.550  -1.212   0.033  -0.250  N2   VUA  21  
VUA  N4   N4   N  0  1  N  N  N   -7.991   -8.846  12.342   1.072   0.513  -0.142  N4   VUA  22  
VUA  H1   H1   H  0  1  N  N  N   -5.353  -10.239  12.634   4.858   0.782   2.187  H1   VUA  23  
VUA  H2   H2   H  0  1  N  N  N   -5.533   -8.458   8.774   5.082   0.678  -2.071  H2   VUA  24  
VUA  H3   H3   H  0  1  N  N  N   -9.314  -13.624  10.818  -2.767  -2.913  -0.258  H3   VUA  25  
VUA  H4   H4   H  0  1  N  N  N   -9.240  -12.960  13.197  -0.407  -3.658  -0.117  H4   VUA  26  
VUA  H5   H5   H  0  1  N  N  N   -9.378  -13.953   9.118  -3.209   1.503   0.548  H5   VUA  27  
VUA  H6   H6   H  0  1  N  N  N   -8.276  -13.667   7.729  -2.936   1.464  -1.211  H6   VUA  28  
VUA  H7   H7   H  0  1  N  N  N   -9.343  -12.254   5.670  -5.568   1.467   1.445  H7   VUA  29  
VUA  H8   H8   H  0  1  N  N  N   -5.660   -7.878  12.432   3.172   1.880   0.827  H8   VUA  30  
VUA  H9   H9   H  0  1  N  N  N   -5.601   -7.073  10.827   3.266   1.836  -0.950  H9   VUA  31  
VUA  H10  H10  H  0  1  N  N  N   -4.280  -12.506   9.171   8.470  -0.431   0.271  H10  VUA  32  
VUA  H11  H11  H  0  1  N  N  N   -4.569  -12.334  11.619   7.192   0.012   2.329  H11  VUA  33  
VUA  H12  H12  H  0  1  N  N  N   -4.766  -10.550   7.743   7.413  -0.102  -1.929  H12  VUA  34  
VUA  H13  H13  H  0  1  N  N  N  -11.212  -12.894   7.992  -5.040   2.663  -0.648  H13  VUA  35  
VUA  H14  H14  H  0  1  N  N  N  -10.475  -14.049   6.831  -5.366   1.187  -1.589  H14  VUA  36  
VUA  H15  H15  H  0  1  N  N  N   -9.631   -9.895   6.331  -6.405  -0.853   1.373  H15  VUA  37  
VUA  H16  H16  H  0  1  N  N  N  -10.582  -10.403   7.768  -6.175  -0.896  -0.392  H16  VUA  38  
VUA  H17  H17  H  0  1  N  N  N   -7.698  -11.284   7.164  -4.270  -1.973   0.766  H17  VUA  39  
VUA  H18  H18  H  0  1  N  N  N   -8.161  -10.003   8.336  -3.979  -0.479   1.687  H18  VUA  40  
VUA  H19  H19  H  0  1  N  N  N  -11.708  -12.679   5.115  -7.986   1.085   1.036  H19  VUA  41  
VUA  H20  H20  H  0  1  N  N  N  -12.206  -11.467   6.343  -7.418   2.550   0.199  H20  VUA  42  
VUA  H21  H21  H  0  1  N  N  N  -11.271  -10.950   4.899  -7.682   1.048  -0.718  H21  VUA  43  
VUA  H22  H22  H  0  1  N  N  N   -7.914   -6.896  11.578   2.687  -0.575  -0.922  H22  VUA  44  
VUA  H23  H23  H  0  1  N  N  N   -7.903   -8.205  10.349   2.593  -0.531   0.855  H23  VUA  45  
VUA  H24  H24  H  0  1  N  N  N   -7.246   -8.977  12.996   0.880   1.463  -0.175  H24  VUA  46  
#   #
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
VUA  C16  C15  SING  N  N   1  
VUA  C15  C12  SING  N  N   2  
VUA  C15  C11  SING  N  N   3  
VUA  C12  C14  SING  N  N   4  
VUA  C11  C13  SING  N  N   5  
VUA  C14  N3   SING  N  N   6  
VUA  C13  N3   SING  N  N   7  
VUA  C3   C5   DOUB  Y  N   8  
VUA  C3   C1   SING  Y  N   9  
VUA  N3   C9   SING  N  N  10  
VUA  C5   C8   SING  Y  N  11  
VUA  C1   C2   DOUB  Y  N  12  
VUA  C9   N2   DOUB  Y  N  13  
VUA  C9   C6   SING  Y  N  14  
VUA  N2   C10  SING  Y  N  15  
VUA  C8   C17  SING  N  N  16  
VUA  C8   C4   DOUB  Y  N  17  
VUA  C2   C4   SING  Y  N  18  
VUA  C6   C7   DOUB  Y  N  19  
VUA  C18  C17  SING  N  N  20  
VUA  C18  N4   SING  N  N  21  
VUA  C10  N4   SING  N  N  22  
VUA  C10  N1   DOUB  Y  N  23  
VUA  C7   N1   SING  Y  N  24  
VUA  C4   H1   SING  N  N  25  
VUA  C5   H2   SING  N  N  26  
VUA  C6   H3   SING  N  N  27  
VUA  C7   H4   SING  N  N  28  
VUA  C13  H5   SING  N  N  29  
VUA  C13  H6   SING  N  N  30  
VUA  C15  H7   SING  N  N  31  
VUA  C17  H8   SING  N  N  32  
VUA  C17  H9   SING  N  N  33  
VUA  C1   H10  SING  N  N  34  
VUA  C2   H11  SING  N  N  35  
VUA  C3   H12  SING  N  N  36  
VUA  C11  H13  SING  N  N  37  
VUA  C11  H14  SING  N  N  38  
VUA  C12  H15  SING  N  N  39  
VUA  C12  H16  SING  N  N  40  
VUA  C14  H17  SING  N  N  41  
VUA  C14  H18  SING  N  N  42  
VUA  C16  H19  SING  N  N  43  
VUA  C16  H20  SING  N  N  44  
VUA  C16  H21  SING  N  N  45  
VUA  C18  H22  SING  N  N  46  
VUA  C18  H23  SING  N  N  47  
VUA  N4   H24  SING  N  N  48  
#   #
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
VUA  SMILES            ACDLabs               12.01  "n2ccc(N1CCC(CC1)C)nc2NCCc3ccccc3"  
VUA  InChI             InChI                 1.03   "InChI=1S/C18H24N4/c1-15-9-13-22(14-10-15)17-8-12-20-18(21-17)19-11-7-16-5-3-2-4-6-16/h2-6,8,12,15H,7,9-11,13-14H2,1H3,(H,19,20,21)"  
VUA  InChIKey          InChI                 1.03   FAHPWKWHSCNRBO-UHFFFAOYSA-N  
VUA  SMILES_CANONICAL  CACTVS                3.385  "CC1CCN(CC1)c2ccnc(NCCc3ccccc3)n2"  
VUA  SMILES            CACTVS                3.385  "CC1CCN(CC1)c2ccnc(NCCc3ccccc3)n2"  
VUA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1CCN(CC1)c2ccnc(n2)NCCc3ccccc3"  
VUA  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCN(CC1)c2ccnc(n2)NCCc3ccccc3"  
#   #
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
VUA  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine"  
VUA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-(4-methylpiperidin-1-yl)-~{N}-(2-phenylethyl)pyrimidin-2-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VUA  "Create component"  2020-09-15  RCSB  
VUA  "Initial release"   2021-01-13  RCSB  
##
