data_V5E
#

_chem_comp.id                                   V5E
_chem_comp.name                                 "5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H24 Br N7 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-bromanyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine; 57593528"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-15
_chem_comp.pdbx_modified_date                   2021-04-23
_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                       458.355
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    V5E
_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       7O94
_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
V5E  C19  C1   C   0  1  Y  N  N   6.217  16.305   -6.133  -6.528  -4.480  -0.656  C19  V5E   1  
V5E  C18  C2   C   0  1  Y  N  N   6.175  15.878   -4.026  -5.622  -3.616   1.102  C18  V5E   2  
V5E  C17  C3   C   0  1  Y  N  N   5.517  14.862   -4.633  -5.784  -2.615   0.216  C17  V5E   3  
V5E  C16  C4   C   0  1  N  N  N   4.886  13.619   -4.050  -5.405  -1.170   0.414  C16  V5E   4  
V5E  C15  C5   C   0  1  N  N  N   4.063  12.872   -5.066  -3.931  -0.975   0.056  C15  V5E   5  
V5E  C14  C6   C   0  1  Y  N  N   1.803  12.321   -4.342  -2.268   0.849  -0.014  C14  V5E   6  
V5E  C13  C7   C   0  1  Y  N  N  -0.201  17.149   -6.443   3.207  -0.898  -1.176  C13  V5E   7  
V5E  C12  C8   C   0  1  N  N  N  -0.403  18.091   -9.723   7.501  -1.525   0.371  C12  V5E   8  
V5E  C11  C9   C   0  1  N  N  N  -1.143  18.039  -11.060   8.036  -1.017   1.712  C11  V5E   9  
V5E  C10  C10  C   0  1  N  N  N  -1.492  20.328  -11.000   5.799  -0.704   2.509  C10  V5E  10  
V5E  C9   C11  C   0  1  N  N  N  -0.721  20.449   -9.721   5.241  -1.209   1.176  C9   V5E  11  
V5E  C8   C12  C   0  1  N  N  N  -0.205  19.378   -7.628   5.673  -1.321  -1.205  C8   V5E  12  
V5E  C7   C13  C   0  1  Y  N  N   0.507  18.178   -7.056   4.469  -0.485  -1.555  C7   V5E  13  
V5E  C6   C14  C   0  1  Y  N  N   1.894  18.143   -7.022   4.629   0.696  -2.257  C6   V5E  14  
V5E  C5   C15  C   0  1  Y  N  N   2.562  17.118   -6.375   3.527   1.467  -2.580  C5   V5E  15  
V5E  C4   C16  C   0  1  Y  N  N   1.853  16.094   -5.770   2.263   1.059  -2.204  C4   V5E  16  
V5E  C3   C17  C   0  1  Y  N  N   0.463  16.098   -5.814   2.099  -0.127  -1.499  C3   V5E  17  
V5E  C2   C18  C   0  1  Y  N  N   0.132  13.878   -4.624  -0.112   0.381  -0.683  C2   V5E  18  
V5E  C1   C19  C   0  1  Y  N  N  -0.467  11.882   -3.729  -0.603   2.558  -0.104  C1   V5E  19  
V5E  N    N1   N   0  1  Y  N  N  -0.844  13.106   -4.115   0.259   1.643  -0.522  N    V5E  20  
V5E  C    C20  C   0  1  Y  N  N   0.838  11.448   -3.823  -1.906   2.187   0.166  C    V5E  21  
V5E  O    O1   O   0  1  N  N  N  -0.997  19.257  -11.802   7.080  -1.296   2.739  O    V5E  22  
V5E  N1   N2   N   0  1  N  N  N  -0.276  15.051   -5.193   0.819  -0.546  -1.122  N1   V5E  23  
V5E  N2   N3   N   0  1  N  N  N  -0.884  19.232   -8.929   6.196  -0.902   0.102  N2   V5E  24  
V5E  N3   N4   N   0  1  Y  N  N   1.430  13.545   -4.750  -1.352  -0.016  -0.436  N3   V5E  25  
V5E  N4   N5   N   0  1  N  N  N   3.096  11.971   -4.456  -3.562   0.430   0.248  N4   V5E  26  
V5E  N5   N6   N   0  1  Y  N  N   6.621  16.783   -4.968  -6.085  -4.744   0.543  N5   V5E  27  
V5E  N6   N7   N   0  1  Y  N  N   5.545  15.141   -5.975  -6.359  -3.162  -0.899  N6   V5E  28  
V5E  BR   BR1  BR  0  0  N  N  N   1.305   9.691   -3.297  -3.171   3.459   0.763  BR   V5E  29  
V5E  H22  H1   H   0  1  N  N  N   6.399  16.781   -7.085  -6.955  -5.197  -1.341  H22  V5E  30  
V5E  H21  H2   H   0  1  N  N  N   6.328  15.967   -2.961  -5.193  -3.526   2.089  H21  V5E  31  
V5E  H19  H3   H   0  1  N  N  N   4.236  13.911   -3.212  -6.021  -0.541  -0.229  H19  V5E  32  
V5E  H20  H4   H   0  1  N  N  N   5.683  12.956   -3.682  -5.566  -0.891   1.455  H20  V5E  33  
V5E  H17  H5   H   0  1  N  N  N   4.740  12.283   -5.702  -3.314  -1.604   0.699  H17  V5E  34  
V5E  H18  H6   H   0  1  N  N  N   3.521  13.602   -5.685  -3.770  -1.253  -0.986  H18  V5E  35  
V5E  H15  H7   H   0  1  N  N  N  -1.281  17.165   -6.455   3.082  -1.823  -0.632  H15  V5E  36  
V5E  H13  H8   H   0  1  N  N  N  -0.585  17.158   -9.169   8.200  -1.264  -0.423  H13  V5E  37  
V5E  H14  H9   H   0  1  N  N  N   0.676  18.204   -9.907   7.385  -2.609   0.412  H14  V5E  38  
V5E  H11  H10  H   0  1  N  N  N  -2.212  17.866  -10.868   8.976  -1.519   1.943  H11  V5E  39  
V5E  H12  H11  H   0  1  N  N  N  -0.739  17.208  -11.658   8.203   0.059   1.653  H12  V5E  40  
V5E  H10  H12  H   0  1  N  N  N  -1.403  21.269  -11.563   5.901   0.381   2.473  H10  V5E  41  
V5E  H9   H13  H   0  1  N  N  N  -2.550  20.141  -10.765   5.120  -0.979   3.316  H9   V5E  42  
V5E  H8   H14  H   0  1  N  N  N   0.345  20.596   -9.949   5.089  -2.287   1.230  H8   V5E  43  
V5E  H7   H15  H   0  1  N  N  N  -1.096  21.310   -9.149   4.290  -0.717   0.969  H7   V5E  44  
V5E  H6   H16  H   0  1  N  N  N   0.542  20.178   -7.738   5.385  -2.372  -1.161  H6   V5E  45  
V5E  H5   H17  H   0  1  N  N  N  -0.966  19.685   -6.896   6.442  -1.187  -1.965  H5   V5E  46  
V5E  H4   H18  H   0  1  N  N  N   2.459  18.925   -7.507   5.617   1.017  -2.552  H4   V5E  47  
V5E  H3   H19  H   0  1  N  N  N   3.641  17.117   -6.342   3.656   2.389  -3.128  H3   V5E  48  
V5E  H2   H20  H   0  1  N  N  N   2.377  15.296   -5.266   1.403   1.661  -2.457  H2   V5E  49  
V5E  H    H21  H   0  1  N  N  N  -1.212  11.210   -3.329  -0.290   3.584   0.025  H    V5E  50  
V5E  H1   H22  H   0  1  N  N  N  -1.265  15.200   -5.169   0.584  -1.486  -1.168  H1   V5E  51  
V5E  H16  H24  H   0  1  N  N  N   3.116  11.127   -4.991  -4.225   1.066   0.559  H16  V5E  52  
V5E  H23  H26  H   0  1  N  N  N   5.143  14.586   -6.703  -6.599  -2.692  -1.713  H23  V5E  53  
#   #
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
V5E  O    C11  SING  N  N   1  
V5E  O    C10  SING  N  N   2  
V5E  C11  C12  SING  N  N   3  
V5E  C10  C9   SING  N  N   4  
V5E  C12  N2   SING  N  N   5  
V5E  C9   N2   SING  N  N   6  
V5E  N2   C8   SING  N  N   7  
V5E  C8   C7   SING  N  N   8  
V5E  C7   C6   DOUB  Y  N   9  
V5E  C7   C13  SING  Y  N  10  
V5E  C6   C5   SING  Y  N  11  
V5E  C13  C3   DOUB  Y  N  12  
V5E  C5   C4   DOUB  Y  N  13  
V5E  C19  N6   SING  Y  N  14  
V5E  C19  N5   DOUB  Y  N  15  
V5E  N6   C17  SING  Y  N  16  
V5E  C3   C4   SING  Y  N  17  
V5E  C3   N1   SING  N  N  18  
V5E  N1   C2   SING  N  N  19  
V5E  C15  N4   SING  N  N  20  
V5E  C15  C16  SING  N  N  21  
V5E  N5   C18  SING  Y  N  22  
V5E  N3   C2   DOUB  Y  N  23  
V5E  N3   C14  SING  Y  N  24  
V5E  C17  C16  SING  N  N  25  
V5E  C17  C18  DOUB  Y  N  26  
V5E  C2   N    SING  Y  N  27  
V5E  N4   C14  SING  N  N  28  
V5E  C14  C    DOUB  Y  N  29  
V5E  N    C1   DOUB  Y  N  30  
V5E  C    C1   SING  Y  N  31  
V5E  C    BR   SING  N  N  32  
V5E  C19  H22  SING  N  N  33  
V5E  C18  H21  SING  N  N  34  
V5E  C16  H19  SING  N  N  35  
V5E  C16  H20  SING  N  N  36  
V5E  C15  H17  SING  N  N  37  
V5E  C15  H18  SING  N  N  38  
V5E  C13  H15  SING  N  N  39  
V5E  C12  H13  SING  N  N  40  
V5E  C12  H14  SING  N  N  41  
V5E  C11  H11  SING  N  N  42  
V5E  C11  H12  SING  N  N  43  
V5E  C10  H10  SING  N  N  44  
V5E  C10  H9   SING  N  N  45  
V5E  C9   H8   SING  N  N  46  
V5E  C9   H7   SING  N  N  47  
V5E  C8   H6   SING  N  N  48  
V5E  C8   H5   SING  N  N  49  
V5E  C6   H4   SING  N  N  50  
V5E  C5   H3   SING  N  N  51  
V5E  C4   H2   SING  N  N  52  
V5E  C1   H    SING  N  N  53  
V5E  N1   H1   SING  N  N  54  
V5E  N4   H16  SING  N  N  55  
V5E  N6   H23  SING  N  N  56  
#   #
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
V5E  InChI             InChI                 1.03   "InChI=1S/C20H24BrN7O/c21-18-12-24-20(27-19(18)23-5-4-17-11-22-14-25-17)26-16-3-1-2-15(10-16)13-28-6-8-29-9-7-28/h1-3,10-12,14H,4-9,13H2,(H,22,25)(H2,23,24,26,27)"  
V5E  InChIKey          InChI                 1.03   IOYFYUOBKSQTFF-UHFFFAOYSA-N  
V5E  SMILES_CANONICAL  CACTVS                3.385  "Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH]cnc4"  
V5E  SMILES            CACTVS                3.385  "Brc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1NCCc4[nH]cnc4"  
V5E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Nc2ncc(c(n2)NCCc3cnc[nH]3)Br)CN4CCOCC4"  
V5E  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Nc2ncc(c(n2)NCCc3cnc[nH]3)Br)CN4CCOCC4"  
#
_pdbx_chem_comp_identifier.comp_id          V5E
_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       "5-bromanyl-~{N}4-[2-(1~{H}-imidazol-5-yl)ethyl]-~{N}2-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  V5E  "5-bromanyl-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine"  PDB      ?  
2  V5E  57593528                                                                                                 PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
V5E  "Create component"  2021-04-15  PDBE  
V5E  "Initial release"   2021-04-28  RCSB  
##
