data_HJI
#

_chem_comp.id                                   HJI
_chem_comp.name                                 "(2R)-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                    2022-01-03
_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                       410.415
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HJI
_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       5SCX
_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
HJI  C10  C1   C  0  1  Y  N  N   8.645   3.691  15.055   4.576  -0.251  -0.316  C10  HJI   1  
HJI  C13  C2   C  0  1  N  N  N   8.460   0.802  12.798   0.920   0.183  -0.507  C13  HJI   2  
HJI  C17  C3   C  0  1  Y  N  N   6.854  -2.317  15.296  -2.072   2.881   0.752  C17  HJI   3  
HJI  C20  C4   C  0  1  Y  N  N   4.152  -2.750  14.943  -4.700   2.327   0.080  C20  HJI   4  
HJI  C21  C5   C  0  1  Y  N  N   4.758  -1.685  14.288  -3.694   1.461  -0.305  C21  HJI   5  
HJI  C22  C6   C  0  1  N  N  N   3.952  -0.756  13.413  -4.028   0.221  -1.094  C22  HJI   6  
HJI  C24  C7   C  0  1  N  N  N   3.066   1.572  13.318  -5.370  -0.739   0.782  C24  HJI   7  
HJI  C01  C8   C  0  1  N  N  N   5.314   3.360  16.254   4.317  -3.024   1.454  C01  HJI   8  
HJI  C02  C9   C  0  1  N  N  N   6.763   2.917  16.536   4.294  -1.538   1.819  C02  HJI   9  
HJI  C03  C10  C  0  1  Y  N  N   7.711   3.964  16.013   5.139  -0.767   0.839  C03  HJI  10  
HJI  C05  C11  C  0  1  Y  N  N   8.431   6.160  16.080   7.183   0.102   0.218  C05  HJI  11  
HJI  C08  C12  C  0  1  Y  N  N   9.495   4.745  14.652   5.400   0.459  -1.199  C08  HJI  12  
HJI  C12  C13  C  0  1  N  N  N   8.050   2.187  13.279   2.348   0.557  -0.104  C12  HJI  13  
HJI  C14  C14  C  0  1  N  N  N   8.131  -0.307  13.793  -0.051   1.244   0.014  C14  HJI  14  
HJI  C16  C15  C  0  1  Y  N  N   6.120  -1.474  14.482  -2.376   1.739   0.026  C16  HJI  15  
HJI  C18  C16  C  0  1  Y  N  N   6.234  -3.383  15.937  -3.082   3.738   1.145  C18  HJI  16  
HJI  C19  C17  C  0  1  Y  N  N   4.880  -3.600  15.764  -4.394   3.461   0.809  C19  HJI  17  
HJI  C23  C18  C  0  1  N  N  R   3.545   0.491  14.220  -4.171  -0.967  -0.141  C23  HJI  18  
HJI  C27  C19  C  0  1  N  N  N   2.467   0.120  15.323  -4.383  -2.228  -0.939  C27  HJI  19  
HJI  F25  F1   F  0  1  N  N  N   2.602   2.634  14.082  -6.546  -0.729   0.024  F25  HJI  20  
HJI  F26  F2   F  0  1  N  N  N   4.089   2.038  12.531  -5.433  -1.769   1.727  F26  HJI  21  
HJI  N04  N1   N  0  1  Y  N  N   7.606   5.211  16.522   6.430  -0.574   1.072  N04  HJI  22  
HJI  N06  N2   N  0  1  N  N  N   8.312   7.406  16.582   8.528   0.280   0.500  N06  HJI  23  
HJI  N07  N3   N  0  1  Y  N  N   9.373   5.972  15.151   6.685   0.612  -0.898  N07  HJI  24  
HJI  N09  N4   N  0  1  N  N  N  10.435   4.534  13.709   4.881   0.994  -2.369  N09  HJI  25  
HJI  O11  O1   O  0  1  N  N  N   8.813   2.430  14.498   3.256  -0.434  -0.590  O11  HJI  26  
HJI  O15  O2   O  0  1  N  N  N   6.700  -0.402  13.823  -1.385   0.894  -0.362  O15  HJI  27  
HJI  O28  O3   O  0  1  N  N  N   2.844   0.146  16.503  -4.535  -3.403  -0.309  O28  HJI  28  
HJI  O29  O4   O  0  1  N  N  N   1.348  -0.138  14.830  -4.417  -2.181  -2.146  O29  HJI  29  
HJI  H1   H1   H  0  1  N  N  N   7.935   0.591  11.855   0.851   0.129  -1.593  H1   HJI  30  
HJI  H2   H2   H  0  1  N  N  N   9.546   0.801  12.622   0.664  -0.786  -0.078  H2   HJI  31  
HJI  H3   H3   H  0  1  N  N  N   7.912  -2.147  15.434  -1.047   3.097   1.015  H3   HJI  32  
HJI  H4   H4   H  0  1  N  N  N   3.094  -2.920  14.811  -5.726   2.113  -0.180  H4   HJI  33  
HJI  H5   H5   H  0  1  N  N  N   3.048  -1.276  13.062  -4.966   0.373  -1.629  H5   HJI  34  
HJI  H6   H6   H  0  1  N  N  N   4.558  -0.450  12.548  -3.231   0.020  -1.809  H6   HJI  35  
HJI  H7   H7   H  0  1  N  N  N   2.254   1.174  12.692  -5.258   0.217   1.293  H7   HJI  36  
HJI  H8   H8   H  0  1  N  N  N   4.617   2.599  16.634   3.706  -3.582   2.163  H8   HJI  37  
HJI  H9   H9   H  0  1  N  N  N   5.119   4.319  16.757   3.919  -3.157   0.448  H9   HJI  38  
HJI  H10  H10  H  0  1  N  N  N   5.172   3.479  15.170   5.343  -3.391   1.490  H10  HJI  39  
HJI  H11  H11  H  0  1  N  N  N   6.959   1.959  16.033   3.268  -1.171   1.783  H11  HJI  40  
HJI  H12  H12  H  0  1  N  N  N   6.907   2.799  17.620   4.692  -1.406   2.825  H12  HJI  41  
HJI  H13  H13  H  0  1  N  N  N   8.293   2.944  12.518   2.605   1.526  -0.533  H13  HJI  42  
HJI  H14  H14  H  0  1  N  N  N   6.971   2.214  13.491   2.417   0.611   0.982  H14  HJI  43  
HJI  H15  H15  H  0  1  N  N  N   8.570  -1.260  13.462   0.018   1.298   1.101  H15  HJI  44  
HJI  H16  H16  H  0  1  N  N  N   8.518  -0.052  14.791   0.205   2.213  -0.415  H16  HJI  45  
HJI  H17  H17  H  0  1  N  N  N   6.810  -4.042  16.570  -2.845   4.625   1.714  H17  HJI  46  
HJI  H18  H18  H  0  1  N  N  N   4.392  -4.424  16.264  -5.181   4.137   1.110  H18  HJI  47  
HJI  H19  H19  H  0  1  N  N  N   4.439   0.853  14.749  -3.265  -1.064   0.457  H19  HJI  48  
HJI  H20  H20  H  0  1  N  N  N   8.985   8.006  16.149   8.906  -0.088   1.314  H20  HJI  49  
HJI  H21  H21  H  0  1  N  N  N   7.392   7.752  16.400   9.092   0.773  -0.117  H21  HJI  50  
HJI  H22  H22  H  0  1  N  N  N  10.920   5.389  13.524   3.942   0.878  -2.582  H22  HJI  51  
HJI  H23  H23  H  0  1  N  N  N  11.084   3.846  14.033   5.458   1.485  -2.975  H23  HJI  52  
HJI  H24  H24  H  0  1  N  N  N   2.117  -0.075  17.073  -4.668  -4.185  -0.863  H24  HJI  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
HJI  F26  C24  SING  N  N   1  
HJI  C13  C12  SING  N  N   2  
HJI  C13  C14  SING  N  N   3  
HJI  C12  O11  SING  N  N   4  
HJI  C24  F25  SING  N  N   5  
HJI  C24  C23  SING  N  N   6  
HJI  C22  C23  SING  N  N   7  
HJI  C22  C21  SING  N  N   8  
HJI  N09  C08  SING  N  N   9  
HJI  C14  O15  SING  N  N  10  
HJI  O15  C16  SING  N  N  11  
HJI  C23  C27  SING  N  N  12  
HJI  C21  C16  DOUB  Y  N  13  
HJI  C21  C20  SING  Y  N  14  
HJI  C16  C17  SING  Y  N  15  
HJI  O11  C10  SING  N  N  16  
HJI  C08  C10  DOUB  Y  N  17  
HJI  C08  N07  SING  Y  N  18  
HJI  O29  C27  DOUB  N  N  19  
HJI  C20  C19  DOUB  Y  N  20  
HJI  C10  C03  SING  Y  N  21  
HJI  N07  C05  DOUB  Y  N  22  
HJI  C17  C18  DOUB  Y  N  23  
HJI  C27  O28  SING  N  N  24  
HJI  C19  C18  SING  Y  N  25  
HJI  C03  N04  DOUB  Y  N  26  
HJI  C03  C02  SING  N  N  27  
HJI  C05  N04  SING  Y  N  28  
HJI  C05  N06  SING  N  N  29  
HJI  C01  C02  SING  N  N  30  
HJI  C13  H1   SING  N  N  31  
HJI  C13  H2   SING  N  N  32  
HJI  C17  H3   SING  N  N  33  
HJI  C20  H4   SING  N  N  34  
HJI  C22  H5   SING  N  N  35  
HJI  C22  H6   SING  N  N  36  
HJI  C24  H7   SING  N  N  37  
HJI  C01  H8   SING  N  N  38  
HJI  C01  H9   SING  N  N  39  
HJI  C01  H10  SING  N  N  40  
HJI  C02  H11  SING  N  N  41  
HJI  C02  H12  SING  N  N  42  
HJI  C12  H13  SING  N  N  43  
HJI  C12  H14  SING  N  N  44  
HJI  C14  H15  SING  N  N  45  
HJI  C14  H16  SING  N  N  46  
HJI  C18  H17  SING  N  N  47  
HJI  C19  H18  SING  N  N  48  
HJI  C23  H19  SING  N  N  49  
HJI  N06  H20  SING  N  N  50  
HJI  N06  H21  SING  N  N  51  
HJI  N09  H22  SING  N  N  52  
HJI  N09  H23  SING  N  N  53  
HJI  O28  H24  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
HJI  SMILES            ACDLabs               12.01  "CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C(=O)O)C(F)F"  
HJI  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-/m0/s1"  
HJI  InChIKey          InChI                 1.03   UXIGBQRLXSDLOT-LBPRGKRZSA-N  
HJI  SMILES_CANONICAL  CACTVS                3.385  "CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@@H](C(F)F)C(O)=O"  
HJI  SMILES            CACTVS                3.385  "CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C(F)F)C(O)=O"  
HJI  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@@H](C(F)F)C(=O)O"  
HJI  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
HJI  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid"  
HJI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R})-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
HJI  "Create component"  2022-01-03  RCSB  
HJI  "Initial release"   2022-02-09  RCSB  
##
