data_GXJ
#

_chem_comp.id                                   GXJ
_chem_comp.name                                 "(2R)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H26 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-01-03
_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                       374.434
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GXJ
_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       5SCR
_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
GXJ  C10   C1   C  0  1  Y  N  N  -2.171   2.620  15.125   3.069  -1.490  -0.064  C10   GXJ   1  
GXJ  C13   C2   C  0  1  Y  N  N  -1.088   3.833  17.424   5.123  -3.307   0.299  C13   GXJ   2  
GXJ  C15   C3   C  0  1  Y  N  N  -0.914   2.171  15.588   4.380  -1.117  -0.321  C15   GXJ   3  
GXJ  C17   C4   C  0  1  N  N  R   0.906   1.571  13.830   4.813   1.214   0.406  C17   GXJ   4  
GXJ  C22   C5   C  0  1  Y  N  N  -6.352  -2.556  14.562  -4.493   0.614   1.332  C22   GXJ   5  
GXJ  C01   C6   C  0  1  N  N  N  -2.098  -1.443  16.640  -4.290   0.901  -3.160  C01   GXJ   6  
GXJ  C02   C7   C  0  1  N  N  N  -3.543  -0.843  16.612  -4.154  -0.362  -2.308  C02   GXJ   7  
GXJ  C03   C8   C  0  1  Y  N  N  -4.597  -1.836  16.067  -4.725  -0.107  -0.937  C03   GXJ   8  
GXJ  C04   C9   C  0  1  Y  N  N  -5.437  -1.572  14.968  -3.921   0.391   0.074  C04   GXJ   9  
GXJ  O05   O1   O  0  1  N  N  N  -5.367  -0.327  14.288  -2.605   0.659  -0.150  O05   GXJ  10  
GXJ  C06   C10  C  0  1  N  N  N  -4.486  -0.314  13.155  -1.677  -0.401   0.090  C06   GXJ  11  
GXJ  C07   C11  C  0  1  N  N  N  -4.579   1.154  12.566  -0.258   0.084  -0.215  C07   GXJ  12  
GXJ  C08   C12  C  0  1  N  N  N  -4.090   2.227  13.612   0.735  -1.051   0.042  C08   GXJ  13  
GXJ  O09   O2   O  0  1  N  N  N  -2.711   1.995  13.965   2.060  -0.597  -0.242  O09   GXJ  14  
GXJ  C11   C13  C  0  1  Y  N  N  -2.889   3.640  15.771   2.789  -2.777   0.370  C11   GXJ  15  
GXJ  C12   C14  C  0  1  Y  N  N  -2.341   4.253  16.931   3.817  -3.683   0.550  C12   GXJ  16  
GXJ  C14   C15  C  0  1  Y  N  N  -0.384   2.799  16.739   5.404  -2.026  -0.139  C14   GXJ  17  
GXJ  C16   C16  C  0  1  N  N  N  -0.100   1.074  14.905   4.688   0.279  -0.799  C16   GXJ  18  
GXJ  C18   C17  C  0  1  N  N  N   0.435   2.795  13.047   3.460   1.317   1.114  C18   GXJ  19  
GXJ  C19   C18  C  0  1  N  N  N   1.270   0.456  12.849   5.240   2.582  -0.062  C19   GXJ  20  
GXJ  O20   O3   O  0  1  N  N  N   2.259   0.574  12.045   5.425   2.787  -1.239  O20   GXJ  21  
GXJ  O21   O4   O  0  1  N  N  N   0.577  -0.640  12.823   5.414   3.571   0.827  O21   GXJ  22  
GXJ  N23   N1   N  0  1  N  N  N  -7.240  -2.332  13.451  -3.728   1.112   2.376  N23   GXJ  23  
GXJ  N24   N2   N  0  1  Y  N  N  -6.438  -3.772  15.221  -5.782   0.345   1.509  N24   GXJ  24  
GXJ  C25   C19  C  0  1  Y  N  N  -5.579  -3.951  16.280  -6.517  -0.126   0.513  C25   GXJ  25  
GXJ  N26   N3   N  0  1  N  N  N  -5.643  -5.198  16.997  -7.859  -0.395   0.733  N26   GXJ  26  
GXJ  N27   N4   N  0  1  Y  N  N  -4.666  -3.021  16.718  -6.005  -0.347  -0.687  N27   GXJ  27  
GXJ  H131  H1   H  0  0  N  N  N  -0.667   4.288  18.308   5.925  -4.017   0.441  H131  GXJ  28  
GXJ  H171  H2   H  0  0  N  N  N   1.828   1.855  14.359   5.556   0.818   1.097  H171  GXJ  29  
GXJ  H012  H3   H  0  0  N  N  N  -1.397  -0.693  17.035  -5.343   1.168  -3.249  H012  GXJ  30  
GXJ  H011  H4   H  0  0  N  N  N  -2.084  -2.334  17.285  -3.746   1.719  -2.687  H011  GXJ  31  
GXJ  H013  H5   H  0  0  N  N  N  -1.798  -1.724  15.620  -3.878   0.716  -4.152  H013  GXJ  32  
GXJ  H021  H6   H  0  0  N  N  N  -3.825  -0.559  17.637  -4.699  -1.180  -2.781  H021  GXJ  33  
GXJ  H022  H7   H  0  0  N  N  N  -3.539   0.051  15.972  -3.101  -0.630  -2.220  H022  GXJ  34  
GXJ  H061  H8   H  0  0  N  N  N  -3.455  -0.539  13.466  -1.740  -0.709   1.133  H061  GXJ  35  
GXJ  H062  H9   H  0  0  N  N  N  -4.812  -1.051  12.406  -1.918  -1.247  -0.554  H062  GXJ  36  
GXJ  H072  H10  H  0  0  N  N  N  -3.950   1.219  11.666  -0.196   0.393  -1.258  H072  GXJ  37  
GXJ  H071  H11  H  0  0  N  N  N  -5.625   1.366  12.298  -0.018   0.930   0.429  H071  GXJ  38  
GXJ  H082  H12  H  0  0  N  N  N  -4.188   3.231  13.173   0.672  -1.359   1.086  H082  GXJ  39  
GXJ  H081  H13  H  0  0  N  N  N  -4.712   2.160  14.517   0.495  -1.896  -0.602  H081  GXJ  40  
GXJ  H111  H14  H  0  0  N  N  N  -3.849   3.956  15.390   1.769  -3.072   0.567  H111  GXJ  41  
GXJ  H121  H15  H  0  0  N  N  N  -2.884   5.040  17.434   3.599  -4.685   0.892  H121  GXJ  42  
GXJ  H141  H16  H  0  0  N  N  N   0.581   2.487  17.110   6.425  -1.736  -0.339  H141  GXJ  43  
GXJ  H161  H17  H  0  0  N  N  N   0.467   0.538  15.680   5.625   0.275  -1.354  H161  GXJ  44  
GXJ  H162  H18  H  0  0  N  N  N  -0.803   0.381  14.419   3.883   0.627  -1.447  H162  GXJ  45  
GXJ  H181  H19  H  0  0  N  N  N   1.203   3.078  12.312   2.717   1.713   0.422  H181  GXJ  46  
GXJ  H182  H20  H  0  0  N  N  N  -0.503   2.557  12.524   3.151   0.328   1.452  H182  GXJ  47  
GXJ  H183  H21  H  0  0  N  N  N   0.266   3.631  13.741   3.549   1.984   1.972  H183  GXJ  48  
GXJ  H1    H22  H  0  1  N  N  N   0.935  -1.226  12.166   5.689   4.431   0.480  H1    GXJ  49  
GXJ  H231  H23  H  0  0  N  N  N  -7.817  -3.137  13.318  -2.788   1.310   2.238  H231  GXJ  50  
GXJ  H232  H24  H  0  0  N  N  N  -7.816  -1.537  13.640  -4.132   1.264   3.245  H232  GXJ  51  
GXJ  H261  H25  H  0  0  N  N  N  -6.346  -5.781  16.591  -8.248  -0.238   1.608  H261  GXJ  52  
GXJ  H262  H26  H  0  0  N  N  N  -4.757  -5.659  16.944  -8.410  -0.740   0.013  H262  GXJ  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
GXJ  C02  C01   SING  N  N   1  
GXJ  C03  C02   SING  N  N   2  
GXJ  C04  C03   DOUB  Y  N   3  
GXJ  C06  O05   SING  N  N   4  
GXJ  C07  C06   SING  N  N   5  
GXJ  C08  C07   SING  N  N   6  
GXJ  O09  C08   SING  N  N   7  
GXJ  C10  O09   SING  N  N   8  
GXJ  C11  C10   DOUB  Y  N   9  
GXJ  C12  C11   SING  Y  N  10  
GXJ  C13  C12   DOUB  Y  N  11  
GXJ  C14  C13   SING  Y  N  12  
GXJ  C15  C14   DOUB  Y  N  13  
GXJ  C16  C15   SING  N  N  14  
GXJ  C17  C16   SING  N  N  15  
GXJ  C18  C17   SING  N  N  16  
GXJ  C19  C17   SING  N  N  17  
GXJ  O20  C19   DOUB  N  N  18  
GXJ  O21  C19   SING  N  N  19  
GXJ  O05  C04   SING  N  N  20  
GXJ  C22  C04   SING  Y  N  21  
GXJ  N23  C22   SING  N  N  22  
GXJ  N24  C22   DOUB  Y  N  23  
GXJ  C25  N24   SING  Y  N  24  
GXJ  N26  C25   SING  N  N  25  
GXJ  N27  C25   DOUB  Y  N  26  
GXJ  C03  N27   SING  Y  N  27  
GXJ  C10  C15   SING  Y  N  28  
GXJ  C13  H131  SING  N  N  29  
GXJ  C17  H171  SING  N  N  30  
GXJ  C01  H012  SING  N  N  31  
GXJ  C01  H011  SING  N  N  32  
GXJ  C01  H013  SING  N  N  33  
GXJ  C02  H021  SING  N  N  34  
GXJ  C02  H022  SING  N  N  35  
GXJ  C06  H061  SING  N  N  36  
GXJ  C06  H062  SING  N  N  37  
GXJ  C07  H072  SING  N  N  38  
GXJ  C07  H071  SING  N  N  39  
GXJ  C08  H082  SING  N  N  40  
GXJ  C08  H081  SING  N  N  41  
GXJ  C11  H111  SING  N  N  42  
GXJ  C12  H121  SING  N  N  43  
GXJ  C14  H141  SING  N  N  44  
GXJ  C16  H161  SING  N  N  45  
GXJ  C16  H162  SING  N  N  46  
GXJ  C18  H181  SING  N  N  47  
GXJ  C18  H182  SING  N  N  48  
GXJ  C18  H183  SING  N  N  49  
GXJ  O21  H1    SING  N  N  50  
GXJ  N23  H231  SING  N  N  51  
GXJ  N23  H232  SING  N  N  52  
GXJ  N26  H261  SING  N  N  53  
GXJ  N26  H262  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
GXJ  SMILES            ACDLabs               12.01  "CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C)C(=O)O"  
GXJ  InChI             InChI                 1.03   "InChI=1S/C19H26N4O4/c1-3-14-16(17(20)23-19(21)22-14)27-10-6-9-26-15-8-5-4-7-13(15)11-12(2)18(24)25/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,24,25)(H4,20,21,22,23)/t12-/m1/s1"  
GXJ  InChIKey          InChI                 1.03   ZLMWHEULHKTIRM-GFCCVEGCSA-N  
GXJ  SMILES_CANONICAL  CACTVS                3.385  "CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@@H](C)C(O)=O"  
GXJ  SMILES            CACTVS                3.385  "CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C)C(O)=O"  
GXJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@H](C)C(=O)O"  
GXJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C)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
GXJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid"  
GXJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-3-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]-2-methyl-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
GXJ  "Create component"  2022-01-03  RCSB  
GXJ  "Initial release"   2022-02-09  RCSB  
##
