data_GHU
#

_chem_comp.id                                   GHU
_chem_comp.name                                 "ethyl 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H28 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-12-21
_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                       388.461
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GHU
_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       5SCM
_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
GHU  C11   C1   C  0  1  N  N  N  34.294  -1.305  12.826  -0.560   0.333   0.362  C11   GHU   1  
GHU  C14   C2   C  0  1  Y  N  N  31.599  -2.143  15.239   2.578   2.190  -0.167  C14   GHU   2  
GHU  C15   C3   C  0  1  Y  N  N  32.138  -3.060  16.166   2.155   3.348  -0.804  C15   GHU   3  
GHU  C16   C4   C  0  1  Y  N  N  31.447  -3.364  17.346   3.076   4.310  -1.168  C16   GHU   4  
GHU  C17   C5   C  0  1  Y  N  N  30.214  -2.761  17.600   4.420   4.119  -0.900  C17   GHU   5  
GHU  C26   C6   C  0  1  N  N  N  25.253  -1.025  16.081   5.952  -5.061  -0.545  C26   GHU   6  
GHU  C27   C7   C  0  1  N  N  N  33.303   0.961  16.644  -3.995  -1.626  -1.855  C27   GHU   7  
GHU  C28   C8   C  0  1  N  N  N  31.896   1.542  16.617  -3.988  -3.125  -1.550  C28   GHU   8  
GHU  N01   N1   N  0  1  Y  N  N  36.154   3.759  15.187  -6.277   0.386   1.055  N01   GHU   9  
GHU  C02   C9   C  0  1  Y  N  N  35.305   3.986  16.218  -6.832  -0.142  -0.025  C02   GHU  10  
GHU  N03   N2   N  0  1  N  N  N  35.403   5.224  16.822  -8.202  -0.029  -0.203  N03   GHU  11  
GHU  N04   N3   N  0  1  Y  N  N  34.395   3.110  16.709  -6.114  -0.774  -0.940  N04   GHU  12  
GHU  C05   C10  C  0  1  Y  N  N  34.322   1.903  16.102  -4.801  -0.903  -0.806  C05   GHU  13  
GHU  C06   C11  C  0  1  Y  N  N  35.111   1.562  15.037  -4.178  -0.367   0.308  C06   GHU  14  
GHU  C07   C12  C  0  1  Y  N  N  36.056   2.526  14.593  -4.967   0.296   1.257  C07   GHU  15  
GHU  N08   N4   N  0  1  N  N  N  36.899   2.305  13.551  -4.388   0.850   2.389  N08   GHU  16  
GHU  O09   O1   O  0  1  N  N  N  35.085   0.326  14.430  -2.833  -0.481   0.477  O09   GHU  17  
GHU  C10   C13  C  0  1  N  N  N  34.301   0.190  13.250  -2.027   0.612   0.032  C10   GHU  18  
GHU  C12   C14  C  0  1  N  N  N  33.646  -2.201  13.921   0.302   1.503  -0.115  C12   GHU  19  
GHU  O13   O2   O  0  1  N  N  N  32.279  -1.841  14.062   1.673   1.242   0.193  O13   GHU  20  
GHU  C18   C15  C  0  1  Y  N  N  30.369  -1.537  15.488   3.926   1.999   0.097  C18   GHU  21  
GHU  C19   C16  C  0  1  Y  N  N  29.684  -1.857  16.673   4.843   2.967  -0.265  C19   GHU  22  
GHU  C20   C17  C  0  1  N  N  N  29.723  -0.555  14.534   4.389   0.739   0.783  C20   GHU  23  
GHU  C21   C18  C  0  1  N  N  N  29.074  -1.282  13.342   4.587  -0.365  -0.257  C21   GHU  24  
GHU  C22   C19  C  0  1  N  N  N  27.944  -2.135  13.863   5.050  -1.624   0.429  C22   GHU  25  
GHU  O23   O3   O  0  1  N  N  N  27.886  -3.359  13.847   5.206  -1.637   1.627  O23   GHU  26  
GHU  O24   O4   O  0  1  N  N  N  26.957  -1.424  14.445   5.289  -2.732  -0.291  O24   GHU  27  
GHU  C25   C20  C  0  1  N  N  N  26.272  -2.028  15.546   5.733  -3.908   0.436  C25   GHU  28  
GHU  H112  H1   H  0  0  N  N  N  33.722  -1.410  11.892  -0.446   0.213   1.439  H112  GHU  29  
GHU  H111  H2   H  0  0  N  N  N  35.330  -1.635  12.660  -0.242  -0.581  -0.141  H111  GHU  30  
GHU  H151  H3   H  0  0  N  N  N  33.089  -3.530  15.965   1.106   3.497  -1.014  H151  GHU  31  
GHU  H161  H4   H  0  0  N  N  N  31.866  -4.062  18.056   2.748   5.211  -1.664  H161  GHU  32  
GHU  H171  H5   H  0  0  N  N  N  29.673  -2.991  18.506   5.139   4.872  -1.186  H171  GHU  33  
GHU  H262  H6   H  0  0  N  N  N  24.713  -1.468  16.930   5.018  -5.283  -1.059  H262  GHU  34  
GHU  H261  H7   H  0  0  N  N  N  25.774  -0.115  16.413   6.711  -4.778  -1.275  H261  GHU  35  
GHU  H263  H8   H  0  0  N  N  N  24.538  -0.769  15.285   6.286  -5.944   0.001  H263  GHU  36  
GHU  H272  H9   H  0  0  N  N  N  33.316   0.042  16.040  -2.972  -1.249  -1.851  H272  GHU  37  
GHU  H271  H10  H  0  0  N  N  N  33.565   0.720  17.685  -4.440  -1.457  -2.836  H271  GHU  38  
GHU  H283  H11  H  0  0  N  N  N  31.187   0.807  17.027  -3.368  -3.642  -2.282  H283  GHU  39  
GHU  H282  H12  H  0  0  N  N  N  31.866   2.458  17.225  -3.585  -3.290  -0.551  H282  GHU  40  
GHU  H281  H13  H  0  0  N  N  N  31.618   1.781  15.580  -5.007  -3.510  -1.599  H281  GHU  41  
GHU  H032  H14  H  0  0  N  N  N  36.117   5.760  16.371  -8.741   0.432   0.459  H032  GHU  42  
GHU  H031  H15  H  0  0  N  N  N  34.528   5.702  16.745  -8.622  -0.411  -0.990  H031  GHU  43  
GHU  H081  H16  H  0  0  N  N  N  37.463   3.117  13.400  -4.941   1.308   3.042  H081  GHU  44  
GHU  H082  H17  H  0  0  N  N  N  37.488   1.524  13.759  -3.431   0.780   2.529  H082  GHU  45  
GHU  H102  H18  H  0  0  N  N  N  33.272   0.523  13.449  -2.345   1.526   0.534  H102  GHU  46  
GHU  H101  H19  H  0  0  N  N  N  34.735   0.801  12.445  -2.141   0.732  -1.046  H101  GHU  47  
GHU  H122  H20  H  0  0  N  N  N  33.721  -3.258  13.625   0.189   1.622  -1.193  H122  GHU  48  
GHU  H121  H21  H  0  0  N  N  N  34.168  -2.050  14.878  -0.015   2.417   0.387  H121  GHU  49  
GHU  H191  H22  H  0  0  N  N  N  28.728  -1.395  16.872   5.893   2.820  -0.057  H191  GHU  50  
GHU  H202  H23  H  0  0  N  N  N  28.950   0.013  15.072   5.333   0.930   1.294  H202  GHU  51  
GHU  H201  H24  H  0  0  N  N  N  30.490   0.137  14.157   3.640   0.425   1.509  H201  GHU  52  
GHU  H212  H25  H  0  0  N  N  N  28.683  -0.545  12.625   3.643  -0.556  -0.768  H212  GHU  53  
GHU  H211  H26  H  0  0  N  N  N  29.820  -1.918  12.844   5.336  -0.050  -0.984  H211  GHU  54  
GHU  H252  H27  H  0  0  N  N  N  25.756  -2.939  15.209   4.975  -4.191   1.166  H252  GHU  55  
GHU  H251  H28  H  0  0  N  N  N  26.992  -2.285  16.337   6.668  -3.685   0.951  H251  GHU  56  
#   #
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
GHU  C02  N01   DOUB  Y  N   1  
GHU  N03  C02   SING  N  N   2  
GHU  N04  C02   SING  Y  N   3  
GHU  C05  N04   DOUB  Y  N   4  
GHU  N08  C07   SING  N  N   5  
GHU  C07  C06   DOUB  Y  N   6  
GHU  O09  C06   SING  N  N   7  
GHU  C10  O09   SING  N  N   8  
GHU  C11  C10   SING  N  N   9  
GHU  C12  C11   SING  N  N  10  
GHU  O13  C12   SING  N  N  11  
GHU  C14  O13   SING  N  N  12  
GHU  C16  C15   DOUB  Y  N  13  
GHU  C17  C16   SING  Y  N  14  
GHU  C15  C14   SING  Y  N  15  
GHU  C18  C14   DOUB  Y  N  16  
GHU  C19  C18   SING  Y  N  17  
GHU  C20  C18   SING  N  N  18  
GHU  C21  C20   SING  N  N  19  
GHU  C22  C21   SING  N  N  20  
GHU  O23  C22   DOUB  N  N  21  
GHU  O24  C22   SING  N  N  22  
GHU  C25  O24   SING  N  N  23  
GHU  C26  C25   SING  N  N  24  
GHU  C06  C05   SING  Y  N  25  
GHU  C27  C05   SING  N  N  26  
GHU  C28  C27   SING  N  N  27  
GHU  N01  C07   SING  Y  N  28  
GHU  C17  C19   DOUB  Y  N  29  
GHU  C11  H112  SING  N  N  30  
GHU  C11  H111  SING  N  N  31  
GHU  C15  H151  SING  N  N  32  
GHU  C16  H161  SING  N  N  33  
GHU  C17  H171  SING  N  N  34  
GHU  C26  H262  SING  N  N  35  
GHU  C26  H261  SING  N  N  36  
GHU  C26  H263  SING  N  N  37  
GHU  C27  H272  SING  N  N  38  
GHU  C27  H271  SING  N  N  39  
GHU  C28  H283  SING  N  N  40  
GHU  C28  H282  SING  N  N  41  
GHU  C28  H281  SING  N  N  42  
GHU  N03  H032  SING  N  N  43  
GHU  N03  H031  SING  N  N  44  
GHU  N08  H081  SING  N  N  45  
GHU  N08  H082  SING  N  N  46  
GHU  C10  H102  SING  N  N  47  
GHU  C10  H101  SING  N  N  48  
GHU  C12  H122  SING  N  N  49  
GHU  C12  H121  SING  N  N  50  
GHU  C19  H191  SING  N  N  51  
GHU  C20  H202  SING  N  N  52  
GHU  C20  H201  SING  N  N  53  
GHU  C21  H212  SING  N  N  54  
GHU  C21  H211  SING  N  N  55  
GHU  C25  H252  SING  N  N  56  
GHU  C25  H251  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
GHU  SMILES            ACDLabs               12.01  "CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)OCC"  
GHU  InChI             InChI                 1.03   "InChI=1S/C20H28N4O4/c1-3-15-18(19(21)24-20(22)23-15)28-13-7-12-27-16-9-6-5-8-14(16)10-11-17(25)26-4-2/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H4,21,22,23,24)"  
GHU  InChIKey          InChI                 1.03   QGVUSMGBEBYBHO-UHFFFAOYSA-N  
GHU  SMILES_CANONICAL  CACTVS                3.385  "CCOC(=O)CCc1ccccc1OCCCOc2c(N)nc(N)nc2CC"  
GHU  SMILES            CACTVS                3.385  "CCOC(=O)CCc1ccccc1OCCCOc2c(N)nc(N)nc2CC"  
GHU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)OCC"  
GHU  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)OCC"  
#   #
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
GHU  "SYSTEMATIC NAME"  ACDLabs               12.01  "ethyl 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoate"  
GHU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "ethyl 3-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]propanoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
GHU  "Create component"  2021-12-21  RCSB  
GHU  "Initial release"   2022-02-09  RCSB  
##
