data_QF2
#

_chem_comp.id                                   QF2
_chem_comp.name                                 "6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H19 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-12
_chem_comp.pdbx_modified_date                   2020-07-24
_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                       345.350
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QF2
_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       6ZCM
_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
QF2  C10  C1   C  0  1  Y  N  N  -24.751  26.726  -26.890  -1.108  -0.164   0.714  C10  QF2   1  
QF2  N12  N1   N  0  1  N  N  N  -23.463  24.782  -26.406   0.714  -1.493  -0.192  N12  QF2   2  
QF2  C13  C2   C  0  1  N  N  N  -23.365  25.047  -24.946   2.090  -1.965   0.006  C13  QF2   3  
QF2  C20  C3   C  0  1  N  N  N  -22.351  28.604  -23.977   4.569   0.610   1.227  C20  QF2   4  
QF2  C22  C4   C  0  1  N  N  N  -23.193  23.389  -26.700  -0.164  -2.591  -0.618  C22  QF2   5  
QF2  C24  C5   C  0  1  N  N  N  -22.367  23.267  -27.972  -1.104  -2.327  -1.796  C24  QF2   6  
QF2  C01  C6   C  0  1  N  N  N  -26.320  30.157  -24.195  -4.585  -2.263   1.147  C01  QF2   7  
QF2  C03  C7   C  0  1  Y  N  N  -25.750  28.690  -25.962  -3.502  -0.225   0.575  C03  QF2   8  
QF2  C04  C8   C  0  1  Y  N  N  -24.728  29.474  -26.534  -3.512   1.099   0.156  C04  QF2   9  
QF2  C06  C9   C  0  1  N  N  N  -23.090  30.965  -26.813  -3.933   3.016  -0.911  C06  QF2  10  
QF2  C08  C10  C  0  1  Y  N  N  -23.723  28.877  -27.260  -2.313   1.790   0.017  C08  QF2  11  
QF2  C09  C11  C  0  1  Y  N  N  -23.730  27.487  -27.451  -1.113   1.154   0.298  C09  QF2  12  
QF2  C11  C12  C  0  1  N  N  N  -24.731  25.191  -27.056   0.199  -0.849   1.024  C11  QF2  13  
QF2  C14  C13  C  0  1  N  N  N  -22.572  26.367  -24.795   3.024  -0.784   0.062  C14  QF2  14  
QF2  C16  C14  C  0  1  N  N  N  -20.757  27.640  -25.339   4.023   1.070  -0.998  C16  QF2  15  
QF2  C19  C15  C  0  1  N  N  N  -23.088  27.425  -24.047   3.697  -0.505   1.199  C19  QF2  16  
QF2  C23  C16  C  0  1  N  N  N  -21.739  22.930  -26.611   0.116  -3.232  -1.979  C23  QF2  17  
QF2  C25  C17  C  0  1  Y  N  N  -25.757  27.315  -26.133  -2.297  -0.854   0.853  C25  QF2  18  
QF2  N15  N2   N  0  1  N  N  N  -21.424  26.508  -25.440   3.195   0.010  -1.039  N15  QF2  19  
QF2  N17  N3   N  0  1  N  N  N  -21.199  28.659  -24.627   4.705   1.372   0.122  N17  QF2  20  
QF2  O02  O1   O  0  1  N  N  N  -26.775  29.292  -25.209  -4.672  -0.905   0.713  O02  QF2  21  
QF2  O05  O2   O  0  1  N  N  N  -24.464  30.869  -26.523  -4.540   1.936  -0.176  O05  QF2  22  
QF2  O07  O3   O  0  1  N  N  N  -22.850  29.899  -27.702  -2.587   3.060  -0.402  O07  QF2  23  
QF2  O18  O4   O  0  1  N  N  N  -19.714  27.748  -25.891   4.156   1.765  -1.986  O18  QF2  24  
QF2  O21  O5   O  0  1  N  N  N  -22.740  29.535  -23.342   5.186   0.883   2.241  O21  QF2  25  
QF2  H2   H2   H  0  1  N  N  N  -24.369  25.154  -24.510   2.152  -2.523   0.941  H2   QF2  26  
QF2  H3   H3   H  0  1  N  N  N  -22.834  24.224  -24.445   2.374  -2.614  -0.823  H3   QF2  27  
QF2  H4   H4   H  0  1  N  N  N  -23.978  22.639  -26.524  -0.526  -3.240   0.179  H4   QF2  28  
QF2  H5   H5   H  0  1  N  N  N  -22.582  22.464  -28.693  -2.084  -2.803  -1.774  H5   QF2  29  
QF2  H6   H6   H  0  1  N  N  N  -22.054  24.172  -28.514  -1.071  -1.339  -2.255  H6   QF2  30  
QF2  H7   H7   H  0  1  N  N  N  -27.182  30.581  -23.660  -5.587  -2.687   1.215  H7   QF2  31  
QF2  H8   H8   H  0  1  N  N  N  -25.691  29.595  -23.489  -3.996  -2.837   0.432  H8   QF2  32  
QF2  H9   H9   H  0  1  N  N  N  -25.731  30.970  -24.644  -4.108  -2.302   2.126  H9   QF2  33  
QF2  H10  H10  H  0  1  N  N  N  -22.489  30.853  -25.898  -3.932   2.800  -1.979  H10  QF2  34  
QF2  H11  H11  H  0  1  N  N  N  -22.858  31.929  -27.288  -4.452   3.954  -0.711  H11  QF2  35  
QF2  H12  H12  H  0  1  N  N  N  -22.950  27.012  -28.028  -0.182   1.690   0.191  H12  QF2  36  
QF2  H13  H13  H  0  1  N  N  N  -25.595  24.731  -26.554   0.920  -0.112   1.378  H13  QF2  37  
QF2  H14  H14  H  0  1  N  N  N  -24.734  24.912  -28.120   0.040  -1.602   1.795  H14  QF2  38  
QF2  H15  H15  H  0  1  N  N  N  -24.035  27.332  -23.535   3.572  -1.124   2.075  H15  QF2  39  
QF2  H17  H17  H  0  1  N  N  N  -21.505  21.886  -26.355   0.952  -2.839  -2.558  H17  QF2  40  
QF2  H18  H18  H  0  1  N  N  N  -20.977  23.594  -26.176  -0.061  -4.303  -2.077  H18  QF2  41  
QF2  H19  H19  H  0  1  N  N  N  -26.532  26.710  -25.685  -2.289  -1.883   1.179  H19  QF2  42  
QF2  H20  H20  H  0  1  N  N  N  -20.650  29.494  -24.577   5.298   2.139   0.135  H20  QF2  43  
QF2  H1   H1   H  0  1  N  N  N  -21.066  25.761  -26.000   2.712  -0.191  -1.856  H1   QF2  44  
#   #
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
QF2  C24  C22  SING  N  N   1  
QF2  C24  C23  SING  N  N   2  
QF2  O07  C08  SING  N  N   3  
QF2  O07  C06  SING  N  N   4  
QF2  C09  C08  DOUB  Y  N   5  
QF2  C09  C10  SING  Y  N   6  
QF2  C08  C04  SING  Y  N   7  
QF2  C11  C10  SING  N  N   8  
QF2  C11  N12  SING  N  N   9  
QF2  C10  C25  DOUB  Y  N  10  
QF2  C06  O05  SING  N  N  11  
QF2  C22  C23  SING  N  N  12  
QF2  C22  N12  SING  N  N  13  
QF2  C04  O05  SING  N  N  14  
QF2  C04  C03  DOUB  Y  N  15  
QF2  N12  C13  SING  N  N  16  
QF2  C25  C03  SING  Y  N  17  
QF2  C03  O02  SING  N  N  18  
QF2  O18  C16  DOUB  N  N  19  
QF2  N15  C16  SING  N  N  20  
QF2  N15  C14  SING  N  N  21  
QF2  C16  N17  SING  N  N  22  
QF2  O02  C01  SING  N  N  23  
QF2  C13  C14  SING  N  N  24  
QF2  C14  C19  DOUB  N  N  25  
QF2  N17  C20  SING  N  N  26  
QF2  C19  C20  SING  N  N  27  
QF2  C20  O21  DOUB  N  N  28  
QF2  C13  H2   SING  N  N  29  
QF2  C13  H3   SING  N  N  30  
QF2  C22  H4   SING  N  N  31  
QF2  C24  H5   SING  N  N  32  
QF2  C24  H6   SING  N  N  33  
QF2  C01  H7   SING  N  N  34  
QF2  C01  H8   SING  N  N  35  
QF2  C01  H9   SING  N  N  36  
QF2  C06  H10  SING  N  N  37  
QF2  C06  H11  SING  N  N  38  
QF2  C09  H12  SING  N  N  39  
QF2  C11  H13  SING  N  N  40  
QF2  C11  H14  SING  N  N  41  
QF2  C19  H15  SING  N  N  42  
QF2  C23  H17  SING  N  N  43  
QF2  C23  H18  SING  N  N  44  
QF2  C25  H19  SING  N  N  45  
QF2  N17  H20  SING  N  N  46  
QF2  N15  H1   SING  N  N  47  
#   #
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
QF2  InChI             InChI                 1.03   "InChI=1S/C17H19N3O5/c1-23-13-4-10(5-14-16(13)25-9-24-14)7-20(12-2-3-12)8-11-6-15(21)19-17(22)18-11/h4-6,12H,2-3,7-9H2,1H3,(H2,18,19,21,22)"  
QF2  InChIKey          InChI                 1.03   PUMQGUSCXBWFJA-UHFFFAOYSA-N  
QF2  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(CN(CC2=CC(=O)NC(=O)N2)C3CC3)cc4OCOc14"  
QF2  SMILES            CACTVS                3.385  "COc1cc(CN(CC2=CC(=O)NC(=O)N2)C3CC3)cc4OCOc14"  
QF2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cc(cc2c1OCO2)CN(CC3=CC(=O)NC(=O)N3)C4CC4"  
QF2  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cc(cc2c1OCO2)CN(CC3=CC(=O)NC(=O)N3)C4CC4"  
#
_pdbx_chem_comp_identifier.comp_id          QF2
_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       "6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QF2  "Create component"  2020-06-12  PDBE  
QF2  "Initial release"   2020-07-29  RCSB  
##
