data_VYP
#

_chem_comp.id                                   VYP
_chem_comp.name                                 "2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H14 N6 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-22
_chem_comp.pdbx_modified_date                   2021-01-01
_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                       258.279
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VYP
_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       7K71
_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
VYP  C9   C1   C  0  1  Y  N  N  -18.787  10.274  27.108   0.665   2.240   0.210  C9   VYP   1  
VYP  C10  C2   C  0  1  Y  N  N  -19.345  11.204  27.992  -0.616   2.761   0.216  C10  VYP   2  
VYP  C4   C3   C  0  1  Y  N  N  -17.267   8.253  25.567   2.343  -1.112  -0.230  C4   VYP   3  
VYP  C6   C4   C  0  1  Y  N  N  -15.427   9.769  25.455   3.317   1.044   0.180  C6   VYP   4  
VYP  C5   C5   C  0  1  Y  N  N  -16.720   9.489  25.936   2.176   0.260  -0.018  C5   VYP   5  
VYP  C8   C6   C  0  1  Y  N  N  -17.427  10.419  26.804   0.824   0.867  -0.003  C8   VYP   6  
VYP  C12  C7   C  0  1  Y  N  N  -17.331  12.324  28.134  -1.466   0.653  -0.167  C12  VYP   7  
VYP  C2   C8   C  0  1  Y  N  N  -15.340   7.709  24.413   4.621  -0.840  -0.035  C2   VYP   8  
VYP  C15  C9   C  0  1  N  N  N  -17.040  14.196  29.738  -2.601  -1.250   0.624  C15  VYP   9  
VYP  C19  C10  C  0  1  N  N  N  -15.165  13.540  28.268  -3.814   0.623  -0.312  C19  VYP  10  
VYP  C16  C11  C  0  1  N  N  N  -16.547  15.651  29.602  -3.801  -2.157   0.337  C16  VYP  11  
VYP  C18  C12  C  0  1  N  N  N  -14.795  15.032  28.196  -5.004  -0.303  -0.589  C18  VYP  12  
VYP  N11  N1   N  0  1  Y  N  N  -18.664  12.229  28.534  -1.646   1.951   0.027  N11  VYP  13  
VYP  N3   N2   N  0  1  Y  N  N  -16.623   7.343  24.818   3.564  -1.616  -0.231  N3   VYP  14  
VYP  N7   N3   N  0  1  Y  N  N  -14.711   8.919  24.702   4.504   0.466   0.159  N7   VYP  15  
VYP  N13  N4   N  0  1  Y  N  N  -16.673  11.428  27.314  -0.257   0.114  -0.191  N13  VYP  16  
VYP  N14  N5   N  0  1  N  N  N  -16.616  13.456  28.532  -2.570  -0.159  -0.361  N14  VYP  17  
VYP  N1   N6   N  0  1  N  N  N  -14.635   6.802  23.669   5.881  -1.406  -0.050  N1   VYP  18  
VYP  O17  O1   O  0  1  N  N  N  -15.164  15.690  29.377  -4.999  -1.375   0.359  O17  VYP  19  
VYP  H24  H1   H  0  1  N  N  N  -19.379   9.479  26.679   1.523   2.878   0.362  H24  VYP  20  
VYP  H25  H2   H  0  1  N  N  N  -20.386  11.092  28.255  -0.774   3.818   0.374  H25  VYP  21  
VYP  H22  H3   H  0  1  N  N  N  -18.266   8.018  25.905   1.487  -1.750  -0.386  H22  VYP  22  
VYP  H23  H4   H  0  1  N  N  N  -14.986  10.722  25.706   3.228   2.108   0.346  H23  VYP  23  
VYP  H26  H5   H  0  1  N  N  N  -18.137  14.180  29.820  -2.692  -0.833   1.627  H26  VYP  24  
VYP  H27  H6   H  0  1  N  N  N  -16.599  13.734  30.634  -1.682  -1.831   0.553  H27  VYP  25  
VYP  H33  H7   H  0  1  N  N  N  -14.928  13.047  27.314  -3.780   1.408  -1.066  H33  VYP  26  
VYP  H32  H8   H  0  1  N  N  N  -14.606  13.053  29.081  -3.924   1.071   0.676  H32  VYP  27  
VYP  H28  H9   H  0  1  N  N  N  -16.777  16.198  30.528  -3.684  -2.616  -0.644  H28  VYP  28  
VYP  H29  H10  H  0  1  N  N  N  -17.063  16.129  28.756  -3.860  -2.934   1.099  H29  VYP  29  
VYP  H31  H11  H  0  1  N  N  N  -13.709  15.128  28.053  -5.933   0.260  -0.497  H31  VYP  30  
VYP  H30  H12  H  0  1  N  N  N  -15.319  15.494  27.346  -4.922  -0.710  -1.597  H30  VYP  31  
VYP  H21  H13  H  0  1  N  N  N  -13.737   7.180  23.445   6.665  -0.849   0.080  H21  VYP  32  
VYP  H20  H14  H  0  1  N  N  N  -14.520   5.958  24.194   5.983  -2.361  -0.190  H20  VYP  33  
#   #
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
VYP  N1   C2   SING  N  N   1  
VYP  C2   N7   DOUB  Y  N   2  
VYP  C2   N3   SING  Y  N   3  
VYP  N7   C6   SING  Y  N   4  
VYP  N3   C4   DOUB  Y  N   5  
VYP  C6   C5   DOUB  Y  N   6  
VYP  C4   C5   SING  Y  N   7  
VYP  C5   C8   SING  N  N   8  
VYP  C8   C9   DOUB  Y  N   9  
VYP  C8   N13  SING  Y  N  10  
VYP  C9   C10  SING  Y  N  11  
VYP  N13  C12  DOUB  Y  N  12  
VYP  C10  N11  DOUB  Y  N  13  
VYP  C12  N14  SING  N  N  14  
VYP  C12  N11  SING  Y  N  15  
VYP  C18  C19  SING  N  N  16  
VYP  C18  O17  SING  N  N  17  
VYP  C19  N14  SING  N  N  18  
VYP  N14  C15  SING  N  N  19  
VYP  O17  C16  SING  N  N  20  
VYP  C16  C15  SING  N  N  21  
VYP  C9   H24  SING  N  N  22  
VYP  C10  H25  SING  N  N  23  
VYP  C4   H22  SING  N  N  24  
VYP  C6   H23  SING  N  N  25  
VYP  C15  H26  SING  N  N  26  
VYP  C15  H27  SING  N  N  27  
VYP  C19  H33  SING  N  N  28  
VYP  C19  H32  SING  N  N  29  
VYP  C16  H28  SING  N  N  30  
VYP  C16  H29  SING  N  N  31  
VYP  C18  H31  SING  N  N  32  
VYP  C18  H30  SING  N  N  33  
VYP  N1   H21  SING  N  N  34  
VYP  N1   H20  SING  N  N  35  
#   #
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
VYP  SMILES            ACDLabs               12.01  "c2cnc(N1CCOCC1)nc2c3cnc(nc3)N"  
VYP  InChI             InChI                 1.03   "InChI=1S/C12H14N6O/c13-11-15-7-9(8-16-11)10-1-2-14-12(17-10)18-3-5-19-6-4-18/h1-2,7-8H,3-6H2,(H2,13,15,16)"  
VYP  InChIKey          InChI                 1.03   WCSNDONKXWSCEI-UHFFFAOYSA-N  
VYP  SMILES_CANONICAL  CACTVS                3.385  "Nc1ncc(cn1)c2ccnc(n2)N3CCOCC3"  
VYP  SMILES            CACTVS                3.385  "Nc1ncc(cn1)c2ccnc(n2)N3CCOCC3"  
VYP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cnc(nc1c2cnc(nc2)N)N3CCOCC3"  
VYP  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cnc(nc1c2cnc(nc2)N)N3CCOCC3"  
#   #
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
VYP  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine"  
VYP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-(2-morpholin-4-ylpyrimidin-4-yl)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
VYP  "Create component"  2020-09-22  RCSB  
VYP  "Initial release"   2021-01-06  RCSB  
##
