data_I6J
#

_chem_comp.id                                   I6J
_chem_comp.name                                 "(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H24 F2 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-01-17
_chem_comp.pdbx_modified_date                   2022-02-04
_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                       410.415
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    I6J
_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       5SD8
_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
I6J  C10   C1   C  0  1  Y  N  N  -28.082  11.233  -25.038   4.163  -0.348   0.108  C10   I6J   1  
I6J  C13   C2   C  0  1  N  N  N  -29.097   7.774  -24.475   0.506  -0.038  -0.219  C13   I6J   2  
I6J  C17   C3   C  0  1  Y  N  N  -33.478   7.936  -24.934  -2.517   2.894   0.076  C17   I6J   3  
I6J  C20   C4   C  0  1  Y  N  N  -34.209   8.429  -27.570  -5.127   2.140  -0.457  C20   I6J   4  
I6J  C21   C5   C  0  1  Y  N  N  -32.865   8.289  -27.253  -4.110   1.211  -0.554  C21   I6J   5  
I6J  C22   C6   C  0  1  N  N  N  -31.822   8.367  -28.340  -4.422  -0.211  -0.943  C22   I6J   6  
I6J  C24   C7   C  0  1  N  N  N  -29.966   6.655  -28.446  -3.250  -1.130   1.063  C24   I6J   7  
I6J  C01   C8   C  0  1  N  N  N  -29.329  11.572  -28.356   4.509  -1.431  -3.000  C01   I6J   8  
I6J  C02   C9   C  0  1  N  N  N  -29.666  11.887  -26.881   4.359  -0.043  -2.375  C02   I6J   9  
I6J  C03   C10  C  0  1  Y  N  N  -28.400  12.075  -26.065   4.952  -0.049  -0.989  C03   I6J  10  
I6J  C05   C11  C  0  1  Y  N  N  -26.497  13.305  -25.641   6.768   0.229   0.404  C05   I6J  11  
I6J  C08   C12  C  0  1  Y  N  N  -26.899  11.494  -24.324   4.756  -0.342   1.376  C08   I6J  12  
I6J  C12   C13  C  0  1  N  N  N  -28.502   8.889  -25.317   1.922   0.450   0.096  C12   I6J  13  
I6J  C14   C14  C  0  1  N  N  N  -30.607   7.984  -24.313  -0.478   1.125  -0.072  C14   I6J  14  
I6J  C16   C15  C  0  1  Y  N  N  -32.509   8.024  -25.922  -2.801   1.584  -0.282  C16   I6J  15  
I6J  C18   C16  C  0  1  Y  N  N  -34.813   8.091  -25.280  -3.537   3.822   0.166  C18   I6J  16  
I6J  C19   C17  C  0  1  Y  N  N  -35.183   8.337  -26.591  -4.840   3.445  -0.100  C19   I6J  17  
I6J  C23   C18  C  0  1  N  N  S  -31.419   6.909  -28.644  -4.585  -1.061   0.319  C23   I6J  18  
I6J  C27   C19  C  0  1  N  N  N  -31.930   6.484  -30.077  -5.017  -2.453  -0.065  C27   I6J  19  
I6J  F25   F1   F  0  1  N  N  N  -29.586   5.558  -29.209  -2.257  -1.600   0.198  F25   I6J  20  
I6J  F26   F2   F  0  1  N  N  N  -29.686   6.375  -27.130  -2.904   0.147   1.519  F26   I6J  21  
I6J  N04   N1   N  0  1  Y  N  N  -27.600  13.123  -26.359   6.235   0.231  -0.808  N04   I6J  22  
I6J  N06   N2   N  0  1  N  N  N  -25.687  14.342  -25.950   8.113   0.528   0.550  N06   I6J  23  
I6J  N07   N3   N  0  1  Y  N  N  -26.112  12.526  -24.621   6.049  -0.051   1.481  N07   I6J  24  
I6J  N09   N4   N  0  1  N  N  N  -26.556  10.686  -23.305   4.006  -0.634   2.506  N09   I6J  25  
I6J  O11   O1   O  0  1  N  N  N  -28.868  10.145  -24.659   2.841  -0.635  -0.041  O11   I6J  26  
I6J  O15   O2   O  0  1  N  N  N  -31.152   7.874  -25.645  -1.801   0.669  -0.366  O15   I6J  27  
I6J  O28   O3   O  0  1  N  N  N  -32.574   7.345  -30.696  -5.179  -2.736  -1.229  O28   I6J  28  
I6J  O29   O4   O  0  1  N  N  N  -31.594   5.312  -30.361  -5.223  -3.378   0.885  O29   I6J  29  
I6J  H131  H1   H  0  0  N  N  N  -28.915   6.808  -24.969   0.471  -0.417  -1.240  H131  I6J  30  
I6J  H132  H2   H  0  0  N  N  N  -28.621   7.774  -23.483   0.234  -0.834   0.475  H132  I6J  31  
I6J  H171  H3   H  0  0  N  N  N  -33.197   7.749  -23.908  -1.499   3.187   0.288  H171  I6J  32  
I6J  H201  H4   H  0  0  N  N  N  -34.499   8.612  -28.594  -6.146   1.849  -0.664  H201  I6J  33  
I6J  H221  H5   H  0  0  N  N  N  -32.241   8.844  -29.239  -5.347  -0.235  -1.519  H221  I6J  34  
I6J  H222  H6   H  0  0  N  N  N  -30.950   8.941  -27.993  -3.607  -0.610  -1.547  H222  I6J  35  
I6J  H241  H7   H  0  0  N  N  N  -29.409   7.546  -28.770  -3.342  -1.806   1.913  H241  I6J  36  
I6J  H013  H8   H  0  0  N  N  N  -30.261  11.440  -28.926   4.152  -1.406  -4.030  H013  I6J  37  
I6J  H011  H9   H  0  0  N  N  N  -28.751  12.404  -28.786   5.559  -1.724  -2.987  H011  I6J  38  
I6J  H012  H10  H  0  0  N  N  N  -28.735  10.648  -28.407   3.924  -2.152  -2.430  H012  I6J  39  
I6J  H021  H11  H  0  0  N  N  N  -30.263  12.810  -26.837   4.880   0.691  -2.990  H021  I6J  40  
I6J  H022  H12  H  0  0  N  N  N  -30.247  11.054  -26.458   3.302   0.217  -2.317  H022  I6J  41  
I6J  H121  H13  H  0  0  N  N  N  -28.916   8.859  -26.336   2.194   1.246  -0.597  H121  I6J  42  
I6J  H122  H14  H  0  0  N  N  N  -27.408   8.788  -25.363   1.957   0.830   1.117  H122  I6J  43  
I6J  H142  H15  H  0  0  N  N  N  -31.035   7.212  -23.657  -0.443   1.504   0.949  H142  I6J  44  
I6J  H141  H16  H  0  0  N  N  N  -30.815   8.979  -23.893  -0.206   1.921  -0.765  H141  I6J  45  
I6J  H181  H17  H  0  0  N  N  N  -35.573   8.019  -24.516  -3.316   4.841   0.444  H181  I6J  46  
I6J  H191  H18  H  0  0  N  N  N  -36.225   8.456  -26.848  -5.637   4.171  -0.025  H191  I6J  47  
I6J  H231  H19  H  0  0  N  N  N  -31.961   6.277  -27.925  -5.339  -0.612   0.965  H231  I6J  48  
I6J  H062  H20  H  0  0  N  N  N  -26.070  14.846  -26.724   8.652   0.735  -0.229  H062  I6J  49  
I6J  H061  H21  H  0  0  N  N  N  -25.610  14.952  -25.161   8.517   0.530   1.433  H061  I6J  50  
I6J  H091  H22  H  0  0  N  N  N  -25.701  11.007  -22.897   3.063  -0.845   2.422  H091  I6J  51  
I6J  H092  H23  H  0  0  N  N  N  -27.279  10.696  -22.614   4.425  -0.627   3.381  H092  I6J  52  
I6J  H1    H24  H  0  1  N  N  N  -31.919   5.090  -31.225  -5.500  -4.257   0.590  H1    I6J  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
I6J  C02  C01   SING  N  N   1  
I6J  C03  C02   SING  N  N   2  
I6J  N04  C03   DOUB  Y  N   3  
I6J  C05  N04   SING  Y  N   4  
I6J  N06  C05   SING  N  N   5  
I6J  N07  C05   DOUB  Y  N   6  
I6J  C08  N07   SING  Y  N   7  
I6J  N09  C08   SING  N  N   8  
I6J  C10  C08   DOUB  Y  N   9  
I6J  O11  C10   SING  N  N  10  
I6J  C12  O11   SING  N  N  11  
I6J  C13  C12   SING  N  N  12  
I6J  C14  C13   SING  N  N  13  
I6J  O15  C14   SING  N  N  14  
I6J  C16  O15   SING  N  N  15  
I6J  C17  C16   DOUB  Y  N  16  
I6J  C18  C17   SING  Y  N  17  
I6J  C19  C18   DOUB  Y  N  18  
I6J  C20  C19   SING  Y  N  19  
I6J  C21  C20   DOUB  Y  N  20  
I6J  C22  C21   SING  N  N  21  
I6J  C23  C22   SING  N  N  22  
I6J  F25  C24   SING  N  N  23  
I6J  F26  C24   SING  N  N  24  
I6J  C24  C23   SING  N  N  25  
I6J  C27  C23   SING  N  N  26  
I6J  O28  C27   DOUB  N  N  27  
I6J  O29  C27   SING  N  N  28  
I6J  C03  C10   SING  Y  N  29  
I6J  C16  C21   SING  Y  N  30  
I6J  C13  H131  SING  N  N  31  
I6J  C13  H132  SING  N  N  32  
I6J  C17  H171  SING  N  N  33  
I6J  C20  H201  SING  N  N  34  
I6J  C22  H221  SING  N  N  35  
I6J  C22  H222  SING  N  N  36  
I6J  C24  H241  SING  N  N  37  
I6J  C01  H013  SING  N  N  38  
I6J  C01  H011  SING  N  N  39  
I6J  C01  H012  SING  N  N  40  
I6J  C02  H021  SING  N  N  41  
I6J  C02  H022  SING  N  N  42  
I6J  C12  H121  SING  N  N  43  
I6J  C12  H122  SING  N  N  44  
I6J  C14  H142  SING  N  N  45  
I6J  C14  H141  SING  N  N  46  
I6J  C18  H181  SING  N  N  47  
I6J  C19  H191  SING  N  N  48  
I6J  C23  H231  SING  N  N  49  
I6J  N06  H062  SING  N  N  50  
I6J  N06  H061  SING  N  N  51  
I6J  N09  H091  SING  N  N  52  
I6J  N09  H092  SING  N  N  53  
I6J  O29  H1    SING  N  N  54  
#   #
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
I6J  SMILES            ACDLabs               12.01  "CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C(=O)O)C(F)F"  
I6J  InChI             InChI                 1.03   "InChI=1S/C19H24F2N4O4/c1-2-13-15(17(22)25-19(23)24-13)29-9-5-8-28-14-7-4-3-6-11(14)10-12(16(20)21)18(26)27/h3-4,6-7,12,16H,2,5,8-10H2,1H3,(H,26,27)(H4,22,23,24,25)/t12-/m1/s1"  
I6J  InChIKey          InChI                 1.03   UXIGBQRLXSDLOT-GFCCVEGCSA-N  
I6J  SMILES_CANONICAL  CACTVS                3.385  "CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](C(F)F)C(O)=O"  
I6J  SMILES            CACTVS                3.385  "CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C(F)F)C(O)=O"  
I6J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@H](C(F)F)C(=O)O"  
I6J  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C(F)F)C(=O)O"  
#   #
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
I6J  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid"  
I6J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-2-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methyl]-3,3-bis(fluoranyl)propanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
I6J  "Create component"  2022-01-17  RCSB  
I6J  "Initial release"   2022-02-09  RCSB  
##
