data_FW9
#

_chem_comp.id                                   FW9
_chem_comp.name                                 "N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H18 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-24
_chem_comp.pdbx_modified_date                   2021-06-18
_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                       350.371
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FW9
_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       7CEK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
FW9  N12   N1   N  0  1  N  N  N  18.639  62.708  38.950   2.122   4.252  -0.207  N12   FW9   1  
FW9  C17   C1   C  0  1  Y  N  N  15.069  66.060  41.253  -3.213  -0.409   0.380  C17   FW9   2  
FW9  C20   C2   C  0  1  Y  N  N  16.311  67.661  43.166  -5.976  -0.508   0.543  C20   FW9   3  
FW9  C22   C3   C  0  1  N  N  N  16.352  69.894  43.365  -7.502  -1.075  -0.985  C22   FW9   4  
FW9  C24   C4   C  0  1  Y  N  N  15.439  68.207  42.208  -5.348  -0.560  -0.699  C24   FW9   5  
FW9  C26   C5   C  0  1  Y  N  N  16.230  65.244  36.866   1.024   0.343   0.103  C26   FW9   6  
FW9  C01   C6   C  0  1  N  N  N  19.733  63.287  30.724   8.015  -1.656  -0.180  C01   FW9   7  
FW9  C03   C7   C  0  1  Y  N  N  18.840  64.245  32.764   5.746  -0.951  -0.089  C03   FW9   8  
FW9  C04   C8   C  0  1  Y  N  N  18.455  64.018  34.086   4.763   0.026  -0.094  C04   FW9   9  
FW9  C05   C9   C  0  1  Y  N  N  17.752  64.968  34.834   3.423  -0.340   0.007  C05   FW9  10  
FW9  C06   C10  C  0  1  Y  N  N  17.451  66.173  34.188   3.079  -1.687   0.114  C06   FW9  11  
FW9  C07   C11  C  0  1  Y  N  N  17.836  66.400  32.867   4.065  -2.653   0.119  C07   FW9  12  
FW9  C08   C12  C  0  1  Y  N  N  18.539  65.443  32.129   5.395  -2.289   0.018  C08   FW9  13  
FW9  C09   C13  C  0  1  Y  N  N  17.360  64.686  36.251   2.366   0.700   0.002  C09   FW9  14  
FW9  C11   C14  C  0  1  Y  N  N  17.818  63.567  38.239   1.749   2.924  -0.106  C11   FW9  15  
FW9  C14   C15  C  0  1  Y  N  N  15.935  64.913  38.226   0.066   1.356   0.093  C14   FW9  16  
FW9  C16   C16  C  0  1  N  N  N  14.407  65.177  40.244  -1.709  -0.349   0.294  C16   FW9  17  
FW9  C18   C17  C  0  1  Y  N  N  15.946  65.542  42.216  -3.836  -0.358   1.613  C18   FW9  18  
FW9  C19   C18  C  0  1  Y  N  N  16.591  66.330  43.197  -5.215  -0.408   1.697  C19   FW9  19  
FW9  C25   C19  C  0  1  Y  N  N  14.811  67.443  41.257  -3.966  -0.510  -0.775  C25   FW9  20  
FW9  N10   N2   N  0  1  Y  N  N  18.183  63.836  36.925   2.687   1.990  -0.100  N10   FW9  21  
FW9  N13   N3   N  0  1  Y  N  N  16.729  64.058  38.937   0.463   2.621  -0.006  N13   FW9  22  
FW9  N15   N4   N  0  1  N  N  N  14.791  65.454  38.854  -1.282   1.049   0.185  N15   FW9  23  
FW9  O02   O1   O  0  1  N  N  N  19.510  63.221  32.125   7.055  -0.598  -0.193  O02   FW9  24  
FW9  O21   O2   O  0  1  N  N  N  16.798  68.675  43.981  -7.326  -0.573   0.353  O21   FW9  25  
FW9  O23   O3   O  0  1  N  N  N  15.348  69.592  42.398  -6.305  -0.657  -1.667  O23   FW9  26  
FW9  H121  H1   H  0  0  N  N  N  19.395  62.411  38.367   1.446   4.948  -0.204  H121  FW9  27  
FW9  H122  H2   H  0  0  N  N  N  19.002  63.182  39.752   3.061   4.489  -0.276  H122  FW9  28  
FW9  H221  H3   H  0  0  N  N  N  17.201  70.389  42.871  -7.579  -2.162  -0.979  H221  FW9  29  
FW9  H222  H4   H  0  0  N  N  N  15.934  70.562  44.132  -8.384  -0.632  -1.447  H222  FW9  30  
FW9  H261  H5   H  0  0  N  N  N  15.588  65.918  36.318   0.732  -0.694   0.182  H261  FW9  31  
FW9  H011  H6   H  0  0  N  N  N  20.278  62.389  30.396   7.934  -2.209   0.756  H011  FW9  32  
FW9  H013  H7   H  0  0  N  N  N  18.767  63.341  30.201   7.825  -2.329  -1.017  H013  FW9  33  
FW9  H012  H8   H  0  0  N  N  N  20.327  64.182  30.489   9.017  -1.238  -0.270  H012  FW9  34  
FW9  H041  H9   H  0  0  N  N  N  18.709  63.075  34.548   5.035   1.067  -0.177  H041  FW9  35  
FW9  H061  H10  H  0  0  N  N  N  16.911  66.941  34.722   2.041  -1.974   0.193  H061  FW9  36  
FW9  H071  H11  H  0  0  N  N  N  17.584  67.341  32.401   3.796  -3.696   0.201  H071  FW9  37  
FW9  H081  H12  H  0  0  N  N  N  18.836  65.628  31.107   6.162  -3.049   0.022  H081  FW9  38  
FW9  H161  H13  H  0  0  N  N  N  13.318  65.308  40.333  -1.276  -0.792   1.191  H161  FW9  39  
FW9  H162  H14  H  0  0  N  N  N  14.671  64.134  40.473  -1.373  -0.901  -0.583  H162  FW9  40  
FW9  H181  H15  H  0  0  N  N  N  16.140  64.480  42.208  -3.244  -0.280   2.513  H181  FW9  41  
FW9  H191  H16  H  0  0  N  N  N  17.264  65.902  43.925  -5.699  -0.368   2.661  H191  FW9  42  
FW9  H251  H17  H  0  0  N  N  N  14.141  67.888  40.536  -3.476  -0.550  -1.737  H251  FW9  43  
FW9  H151  H18  H  0  0  N  N  N  14.893  66.447  38.794  -1.943   1.759   0.178  H151  FW9  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
FW9  C01  O02   SING  N  N   1  
FW9  O02  C03   SING  N  N   2  
FW9  C08  C03   DOUB  Y  N   3  
FW9  C08  C07   SING  Y  N   4  
FW9  C03  C04   SING  Y  N   5  
FW9  C07  C06   DOUB  Y  N   6  
FW9  C04  C05   DOUB  Y  N   7  
FW9  C06  C05   SING  Y  N   8  
FW9  C05  C09   SING  N  N   9  
FW9  C09  C26   DOUB  Y  N  10  
FW9  C09  N10   SING  Y  N  11  
FW9  C26  C14   SING  Y  N  12  
FW9  N10  C11   DOUB  Y  N  13  
FW9  C14  N15   SING  N  N  14  
FW9  C14  N13   DOUB  Y  N  15  
FW9  C11  N13   SING  Y  N  16  
FW9  C11  N12   SING  N  N  17  
FW9  N15  C16   SING  N  N  18  
FW9  C16  C17   SING  N  N  19  
FW9  C17  C25   DOUB  Y  N  20  
FW9  C17  C18   SING  Y  N  21  
FW9  C25  C24   SING  Y  N  22  
FW9  C24  O23   SING  N  N  23  
FW9  C24  C20   DOUB  Y  N  24  
FW9  C18  C19   DOUB  Y  N  25  
FW9  O23  C22   SING  N  N  26  
FW9  C20  C19   SING  Y  N  27  
FW9  C20  O21   SING  N  N  28  
FW9  C22  O21   SING  N  N  29  
FW9  N12  H121  SING  N  N  30  
FW9  N12  H122  SING  N  N  31  
FW9  C22  H221  SING  N  N  32  
FW9  C22  H222  SING  N  N  33  
FW9  C26  H261  SING  N  N  34  
FW9  C01  H011  SING  N  N  35  
FW9  C01  H013  SING  N  N  36  
FW9  C01  H012  SING  N  N  37  
FW9  C04  H041  SING  N  N  38  
FW9  C06  H061  SING  N  N  39  
FW9  C07  H071  SING  N  N  40  
FW9  C08  H081  SING  N  N  41  
FW9  C16  H161  SING  N  N  42  
FW9  C16  H162  SING  N  N  43  
FW9  C18  H181  SING  N  N  44  
FW9  C19  H191  SING  N  N  45  
FW9  C25  H251  SING  N  N  46  
FW9  N15  H151  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
FW9  InChI             InChI                 1.03   "InChI=1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)"  
FW9  InChIKey          InChI                 1.03   FABQUVYDAXWUQP-UHFFFAOYSA-N  
FW9  SMILES_CANONICAL  CACTVS                3.385  "COc1cccc(c1)c2cc(NCc3ccc4OCOc4c3)nc(N)n2"  
FW9  SMILES            CACTVS                3.385  "COc1cccc(c1)c2cc(NCc3ccc4OCOc4c3)nc(N)n2"  
FW9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1)c2cc(nc(n2)N)NCc3ccc4c(c3)OCO4"  
FW9  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cccc(c1)c2cc(nc(n2)N)NCc3ccc4c(c3)OCO4"  
#
_pdbx_chem_comp_identifier.comp_id          FW9
_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       "~{N}4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FW9  "Create component"  2020-06-24  PDBJ  
FW9  "Initial release"   2021-06-23  RCSB  
##
