data_H9I
#

_chem_comp.id                                   H9I
_chem_comp.name                                 "3-{2-[(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}oxetan-3-yl)methoxy]phenyl}propanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H26 N4 O5"
_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                       402.444
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H9I
_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       5SD3
_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
H9I  C10   C1   C  0  1  Y  N  N   8.794   3.934  15.023  -1.730   0.450   0.616  C10   H9I   1  
H9I  C12   C2   C  0  1  N  N  N   8.142   2.439  13.268  -0.477   2.426   0.178  C12   H9I   2  
H9I  C13   C3   C  0  1  N  N  N   7.940   0.950  13.074   0.900   2.849  -0.337  C13   H9I   3  
H9I  C14   C4   C  0  1  N  N  N   7.027   0.343  14.120   2.041   2.021   0.258  C14   H9I   4  
H9I  C20   C5   C  0  1  Y  N  N   2.299   0.837  15.136   3.372  -2.505   0.986  C20   H9I   5  
H9I  C21   C6   C  0  1  Y  N  N   3.390   1.159  14.331   2.437  -1.614   0.497  C21   H9I   6  
H9I  C22   C7   C  0  1  N  N  N   3.224   2.055  13.108   1.173  -2.124  -0.147  C22   H9I   7  
H9I  C23   C8   C  0  1  N  N  N   2.683   1.305  11.872   1.365  -2.192  -1.663  C23   H9I   8  
H9I  C24   C9   C  0  1  N  N  N   2.577   2.226  10.608   0.101  -2.702  -2.307  C24   H9I   9  
H9I  C01   C10  C  0  1  N  N  N   5.440   3.695  16.047  -2.662  -0.257  -2.522  C01   H9I  10  
H9I  C02   C11  C  0  1  N  N  N   6.863   3.314  16.524  -2.931   0.889  -1.544  C02   H9I  11  
H9I  C03   C12  C  0  1  Y  N  N   7.873   4.281  15.968  -2.892   0.363  -0.132  C03   H9I  12  
H9I  C05   C13  C  0  1  Y  N  N   8.690   6.421  15.965  -3.948  -0.653   1.648  C05   H9I  13  
H9I  C08   C14  C  0  1  Y  N  N   9.703   4.917  14.573  -1.739  -0.051   1.923  C08   H9I  14  
H9I  C16   C15  C  0  1  Y  N  N   4.632   0.629  14.688   2.661  -0.249   0.599  C16   H9I  15  
H9I  C17   C16  C  0  1  Y  N  N   4.798  -0.177  15.801   3.825   0.218   1.192  C17   H9I  16  
H9I  C18   C17  C  0  1  Y  N  N   3.692  -0.482  16.586   4.758  -0.678   1.680  C18   H9I  17  
H9I  C19   C18  C  0  1  Y  N  N   2.457   0.025  16.237   4.531  -2.038   1.577  C19   H9I  18  
H9I  C27   C19  C  0  1  N  N  N   7.549   0.557  11.630   0.971   3.002  -1.868  C27   H9I  19  
H9I  C29   C20  C  0  1  N  N  N   9.244   0.153  12.842   1.143   4.369  -0.287  C29   H9I  20  
H9I  N04   N1   N  0  1  Y  N  N   7.825   5.530  16.448  -3.970  -0.188   0.409  N04   H9I  21  
H9I  N06   N2   N  0  1  N  N  N   8.596   7.673  16.459  -5.097  -1.221   2.176  N06   H9I  22  
H9I  N07   N3   N  0  1  Y  N  N   9.632   6.152  15.054  -2.857  -0.589   2.398  N07   H9I  23  
H9I  N09   N4   N  0  1  N  N  N  10.640   4.660  13.637  -0.599   0.013   2.710  N09   H9I  24  
H9I  O11   O1   O  0  1  N  N  N   8.863   2.640  14.518  -0.603   1.005   0.090  O11   H9I  25  
H9I  O15   O2   O  0  1  N  N  N   5.742   0.960  13.894   1.743   0.630   0.118  O15   H9I  26  
H9I  O25   O3   O  0  1  N  N  N   1.716   1.884   9.763  -0.855  -2.983  -1.623  O25   H9I  27  
H9I  O26   O4   O  0  1  N  N  N   3.355   3.194  10.540   0.037  -2.845  -3.640  O26   H9I  28  
H9I  O28   O5   O  0  1  N  N  N   8.744  -0.294  11.535   0.627   4.382  -1.633  O28   H9I  29  
H9I  H122  H1   H  0  0  N  N  N   7.166   2.944  13.315  -0.588   2.737   1.217  H122  H9I  30  
H9I  H121  H2   H  0  0  N  N  N   8.727   2.848  12.431  -1.252   2.897  -0.427  H121  H9I  31  
H9I  H141  H3   H  0  0  N  N  N   7.393   0.570  15.132   2.968   2.248  -0.269  H141  H9I  32  
H9I  H142  H4   H  0  0  N  N  N   6.961  -0.747  13.990   2.154   2.264   1.314  H142  H9I  33  
H9I  H201  H5   H  0  0  N  N  N   1.321   1.227  14.894   3.195  -3.568   0.911  H201  H9I  34  
H9I  H221  H6   H  0  0  N  N  N   2.523   2.864  13.360   0.947  -3.120   0.236  H221  H9I  35  
H9I  H222  H7   H  0  0  N  N  N   4.204   2.485  12.854   0.349  -1.450   0.086  H222  H9I  36  
H9I  H232  H8   H  0  0  N  N  N   3.360   0.469  11.643   1.591  -1.197  -2.046  H232  H9I  37  
H9I  H231  H9   H  0  0  N  N  N   1.683   0.913  12.107   2.189  -2.867  -1.896  H231  H9I  38  
H9I  H012  H10  H  0  0  N  N  N   4.711   2.982  16.459  -1.641  -0.616  -2.389  H012  H9I  39  
H9I  H011  H11  H  0  0  N  N  N   5.196   4.710  16.394  -3.361  -1.071  -2.329  H011  H9I  40  
H9I  H013  H12  H  0  0  N  N  N   5.401   3.664  14.948  -2.792   0.099  -3.543  H013  H9I  41  
H9I  H021  H13  H  0  0  N  N  N   6.898   3.344  17.623  -2.169   1.658  -1.667  H021  H9I  42  
H9I  H022  H14  H  0  0  N  N  N   7.103   2.298  16.177  -3.914   1.315  -1.745  H022  H9I  43  
H9I  H171  H15  H  0  0  N  N  N   5.774  -0.564  16.056   4.003   1.280   1.273  H171  H9I  44  
H9I  H181  H16  H  0  0  N  N  N   3.798  -1.109  17.459   5.664  -0.315   2.142  H181  H9I  45  
H9I  H191  H17  H  0  0  N  N  N   1.596  -0.220  16.840   5.259  -2.736   1.963  H191  H9I  46  
H9I  H272  H18  H  0  0  N  N  N   6.599   0.007  11.556   1.971   2.861  -2.279  H272  H9I  47  
H9I  H271  H19  H  0  0  N  N  N   7.541   1.399  10.922   0.207   2.439  -2.404  H271  H9I  48  
H9I  H291  H20  H  0  0  N  N  N   9.406  -0.662  13.563   0.513   4.893   0.432  H291  H9I  49  
H9I  H292  H21  H  0  0  N  N  N  10.148   0.778  12.787   2.195   4.645  -0.215  H292  H9I  50  
H9I  H062  H22  H  0  0  N  N  N   7.858   7.712  17.133  -5.903  -1.274   1.639  H062  H9I  51  
H9I  H061  H23  H  0  0  N  N  N   9.460   7.924  16.896  -5.095  -1.566   3.083  H061  H9I  52  
H9I  H092  H24  H  0  0  N  N  N  11.160   5.493  13.447   0.214   0.408   2.356  H092  H9I  53  
H9I  H091  H25  H  0  0  N  N  N  11.260   3.950  13.972  -0.614  -0.336   3.615  H091  H9I  54  
H9I  H1    H26  H  0  1  N  N  N   3.207   3.664   9.728  -0.794  -3.176  -4.007  H1    H9I  55  
#   #
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
H9I  C02  C01   SING  N  N   1  
H9I  C03  C02   SING  N  N   2  
H9I  N04  C03   DOUB  Y  N   3  
H9I  C05  N04   SING  Y  N   4  
H9I  N06  C05   SING  N  N   5  
H9I  N07  C05   DOUB  Y  N   6  
H9I  C08  N07   SING  Y  N   7  
H9I  N09  C08   SING  N  N   8  
H9I  C10  C08   DOUB  Y  N   9  
H9I  O11  C10   SING  N  N  10  
H9I  C12  O11   SING  N  N  11  
H9I  C13  C12   SING  N  N  12  
H9I  O15  C14   SING  N  N  13  
H9I  C16  O15   SING  N  N  14  
H9I  C17  C16   DOUB  Y  N  15  
H9I  C18  C17   SING  Y  N  16  
H9I  C19  C18   DOUB  Y  N  17  
H9I  C20  C19   SING  Y  N  18  
H9I  C21  C20   DOUB  Y  N  19  
H9I  C22  C21   SING  N  N  20  
H9I  C23  C22   SING  N  N  21  
H9I  C24  C23   SING  N  N  22  
H9I  O25  C24   DOUB  N  N  23  
H9I  O26  C24   SING  N  N  24  
H9I  C14  C13   SING  N  N  25  
H9I  C27  C13   SING  N  N  26  
H9I  O28  C27   SING  N  N  27  
H9I  C29  O28   SING  N  N  28  
H9I  C03  C10   SING  Y  N  29  
H9I  C13  C29   SING  N  N  30  
H9I  C16  C21   SING  Y  N  31  
H9I  C12  H122  SING  N  N  32  
H9I  C12  H121  SING  N  N  33  
H9I  C14  H141  SING  N  N  34  
H9I  C14  H142  SING  N  N  35  
H9I  C20  H201  SING  N  N  36  
H9I  C22  H221  SING  N  N  37  
H9I  C22  H222  SING  N  N  38  
H9I  C23  H232  SING  N  N  39  
H9I  C23  H231  SING  N  N  40  
H9I  C01  H012  SING  N  N  41  
H9I  C01  H011  SING  N  N  42  
H9I  C01  H013  SING  N  N  43  
H9I  C02  H021  SING  N  N  44  
H9I  C02  H022  SING  N  N  45  
H9I  C17  H171  SING  N  N  46  
H9I  C18  H181  SING  N  N  47  
H9I  C19  H191  SING  N  N  48  
H9I  C27  H272  SING  N  N  49  
H9I  C27  H271  SING  N  N  50  
H9I  C29  H291  SING  N  N  51  
H9I  C29  H292  SING  N  N  52  
H9I  N06  H062  SING  N  N  53  
H9I  N06  H061  SING  N  N  54  
H9I  N09  H092  SING  N  N  55  
H9I  N09  H091  SING  N  N  56  
H9I  O26  H1    SING  N  N  57  
#   #
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
H9I  SMILES            ACDLabs               12.01  "O=C(O)CCc1ccccc1OCC1(COc2c(N)nc(N)nc2CC)COC1"  
H9I  InChI             InChI                 1.03   "InChI=1S/C20H26N4O5/c1-2-14-17(18(21)24-19(22)23-14)29-12-20(9-27-10-20)11-28-15-6-4-3-5-13(15)7-8-16(25)26/h3-6H,2,7-12H2,1H3,(H,25,26)(H4,21,22,23,24)"  
H9I  InChIKey          InChI                 1.03   RCIRFPIVZRLWFR-UHFFFAOYSA-N  
H9I  SMILES_CANONICAL  CACTVS                3.385  "CCc1nc(N)nc(N)c1OCC2(COC2)COc3ccccc3CCC(O)=O"  
H9I  SMILES            CACTVS                3.385  "CCc1nc(N)nc(N)c1OCC2(COC2)COc3ccccc3CCC(O)=O"  
H9I  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCC2(COC2)COc3ccccc3CCC(=O)O"  
H9I  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCC2(COC2)COc3ccccc3CCC(=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
H9I  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-{2-[(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}oxetan-3-yl)methoxy]phenyl}propanoic acid"  
H9I  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[2-[[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxymethyl]oxetan-3-yl]methoxy]phenyl]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
H9I  "Create component"  2022-01-03  RCSB  
H9I  "Initial release"   2022-02-09  RCSB  
##
