data_HI9
#

_chem_comp.id                                   HI9
_chem_comp.name                                 "(2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H23 N5 O3"
_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                       345.396
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HI9
_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       5SCZ
_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
HI9  C10   C1   C  0  1  Y  N  N   8.787   3.528  14.786   3.769  -0.317  -0.328  C10   HI9   1  
HI9  C12   C2   C  0  1  N  N  N   8.239   1.947  13.003   1.490   0.345  -0.153  C12   HI9   2  
HI9  C13   C3   C  0  1  N  N  N   8.691   0.545  12.594   0.085  -0.236  -0.321  C13   HI9   3  
HI9  C14   C4   C  0  1  N  N  N   8.468  -0.446  13.734  -0.953   0.821   0.063  C14   HI9   4  
HI9  C01   C5   C  0  1  N  N  N   5.428   3.057  15.753   3.788  -2.948   1.610  C01   HI9   5  
HI9  C02   C6   C  0  1  N  N  N   6.880   2.715  16.193   3.717  -1.450   1.911  C02   HI9   6  
HI9  C03   C7   C  0  1  Y  N  N   7.821   3.788  15.714   4.434  -0.685   0.829  C03   HI9   7  
HI9  C05   C8   C  0  1  Y  N  N   8.458   5.985  15.843   6.353   0.314   0.030  C05   HI9   8  
HI9  C08   C9   C  0  1  Y  N  N   9.609   4.602  14.409   4.476   0.392  -1.306  C08   HI9   9  
HI9  C16   C10  C  0  1  Y  N  N   6.555  -1.280  14.948  -3.308   1.091   0.208  C16   HI9  10  
HI9  C18   C11  C  0  1  Y  N  N   6.974  -2.892  16.539  -4.064   3.147   0.934  C18   HI9  11  
HI9  C19   C12  C  0  1  Y  N  N   5.704  -2.811  17.045  -5.385   2.755   0.824  C19   HI9  12  
HI9  C20   C13  C  0  1  Y  N  N   4.826  -1.901  16.453  -5.681   1.472   0.392  C20   HI9  13  
HI9  C21   C14  C  0  1  Y  N  N   5.227  -1.112  15.388  -4.621   0.618   0.076  C21   HI9  14  
HI9  C22   C15  C  0  1  N  N  N   4.318  -0.150  14.744  -4.881  -0.760  -0.390  C22   HI9  15  
HI9  C23   C16  C  0  1  N  N  N   3.930  -0.118  13.485  -6.127  -1.196  -0.511  C23   HI9  16  
HI9  C24   C17  C  0  1  N  N  N   2.975   0.883  12.891  -6.392  -2.601  -0.986  C24   HI9  17  
HI9  N04   N1   N  0  1  Y  N  N   7.653   5.009  16.253   5.711  -0.357   0.973  N04   HI9  18  
HI9  N06   N2   N  0  1  N  N  N   8.301   7.230  16.367   7.688   0.636   0.220  N06   HI9  19  
HI9  N07   N3   N  0  1  Y  N  N   9.427   5.809  14.942   5.754   0.685  -1.092  N07   HI9  20  
HI9  N09   N4   N  0  1  N  N  N  10.594   4.445  13.503   3.852   0.783  -2.483  N09   HI9  21  
HI9  N17   N5   N  0  1  Y  N  N   7.377  -2.136  15.507  -3.080   2.322   0.629  N17   HI9  22  
HI9  O11   O1   O  0  1  N  N  N   8.981   2.258  14.226   2.460  -0.641  -0.512  O11   HI9  23  
HI9  O15   O2   O  0  1  N  N  N   7.025  -0.536  13.917  -2.266   0.278  -0.093  O15   HI9  24  
HI9  O25   O3   O  0  1  N  N  N   2.236   1.531  13.956  -7.393  -3.202  -0.162  O25   HI9  25  
HI9  H121  H1   H  0  0  N  N  N   7.156   1.960  13.197   1.602   1.217  -0.799  H121  HI9  26  
HI9  H122  H2   H  0  0  N  N  N   8.479   2.674  12.213   1.640   0.641   0.885  H122  HI9  27  
HI9  H132  H3   H  0  0  N  N  N   8.114   0.221  11.715  -0.065  -0.532  -1.359  H132  HI9  28  
HI9  H131  H4   H  0  0  N  N  N   9.761   0.570  12.341  -0.027  -1.107   0.325  H131  HI9  29  
HI9  H142  H5   H  0  0  N  N  N   8.881  -1.431  13.470  -0.804   1.116   1.102  H142  HI9  30  
HI9  H141  H6   H  0  0  N  N  N   8.947  -0.082  14.655  -0.841   1.692  -0.582  H141  HI9  31  
HI9  H012  H7   H  0  0  N  N  N   4.743   2.271  16.104   3.390  -3.138   0.613  H012  HI9  32  
HI9  H011  H8   H  0  0  N  N  N   5.131   4.023  16.187   4.826  -3.278   1.655  H011  HI9  33  
HI9  H013  H9   H  0  0  N  N  N   5.383   3.119  14.656   3.200  -3.495   2.347  H013  HI9  34  
HI9  H021  H10  H  0  0  N  N  N   6.925   2.653  17.290   2.673  -1.136   1.946  H021  HI9  35  
HI9  H022  H11  H  0  0  N  N  N   7.176   1.749  15.759   4.189  -1.249   2.872  H022  HI9  36  
HI9  H181  H12  H  0  0  N  N  N   7.672  -3.585  16.984  -3.834   4.145   1.274  H181  HI9  37  
HI9  H191  H13  H  0  0  N  N  N   5.392  -3.430  17.873  -6.179   3.441   1.077  H191  HI9  38  
HI9  H201  H14  H  0  0  N  N  N   3.819  -1.811  16.832  -6.705   1.142   0.298  H201  HI9  39  
HI9  H221  H15  H  0  0  N  N  N   3.920   0.625  15.382  -4.055  -1.413  -0.632  H221  HI9  40  
HI9  H231  H16  H  0  0  N  N  N   4.330  -0.873  12.824  -6.953  -0.543  -0.269  H231  HI9  41  
HI9  H241  H17  H  0  0  N  N  N   3.540   1.638  12.324  -6.739  -2.576  -2.019  H241  HI9  42  
HI9  H242  H18  H  0  0  N  N  N   2.274   0.367  12.218  -5.473  -3.184  -0.925  H242  HI9  43  
HI9  H062  H19  H  0  0  N  N  N   7.551   7.222  17.028   8.139   0.370   1.037  H062  HI9  44  
HI9  H061  H20  H  0  0  N  N  N   9.145   7.508  16.825   8.170   1.128  -0.463  H061  HI9  45  
HI9  H092  H21  H  0  0  N  N  N  11.063   5.317  13.365   2.918   0.564  -2.632  H092  HI9  46  
HI9  H091  H22  H  0  0  N  N  N  11.247   3.764  13.835   4.349   1.273  -3.155  H091  HI9  47  
HI9  H251  H23  H  0  0  N  N  N   1.632   2.163  13.584  -7.614  -4.110  -0.411  H251  HI9  48  
#   #
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
HI9  C02  C01   SING  N  N   1  
HI9  C03  C02   SING  N  N   2  
HI9  N04  C03   DOUB  Y  N   3  
HI9  C05  N04   SING  Y  N   4  
HI9  N06  C05   SING  N  N   5  
HI9  N07  C05   DOUB  Y  N   6  
HI9  C08  N07   SING  Y  N   7  
HI9  N09  C08   SING  N  N   8  
HI9  C10  C08   DOUB  Y  N   9  
HI9  O11  C10   SING  N  N  10  
HI9  C12  O11   SING  N  N  11  
HI9  C13  C12   SING  N  N  12  
HI9  C14  C13   SING  N  N  13  
HI9  O15  C14   SING  N  N  14  
HI9  C16  O15   SING  N  N  15  
HI9  N17  C16   DOUB  Y  N  16  
HI9  C18  N17   SING  Y  N  17  
HI9  C19  C18   DOUB  Y  N  18  
HI9  C20  C19   SING  Y  N  19  
HI9  C21  C20   DOUB  Y  N  20  
HI9  C22  C21   SING  N  N  21  
HI9  C23  C22   DOUB  N  E  22  
HI9  C24  C23   SING  N  N  23  
HI9  O25  C24   SING  N  N  24  
HI9  C03  C10   SING  Y  N  25  
HI9  C16  C21   SING  Y  N  26  
HI9  C12  H121  SING  N  N  27  
HI9  C12  H122  SING  N  N  28  
HI9  C13  H132  SING  N  N  29  
HI9  C13  H131  SING  N  N  30  
HI9  C14  H142  SING  N  N  31  
HI9  C14  H141  SING  N  N  32  
HI9  C01  H012  SING  N  N  33  
HI9  C01  H011  SING  N  N  34  
HI9  C01  H013  SING  N  N  35  
HI9  C02  H021  SING  N  N  36  
HI9  C02  H022  SING  N  N  37  
HI9  C18  H181  SING  N  N  38  
HI9  C19  H191  SING  N  N  39  
HI9  C20  H201  SING  N  N  40  
HI9  C22  H221  SING  N  N  41  
HI9  C23  H231  SING  N  N  42  
HI9  C24  H241  SING  N  N  43  
HI9  C24  H242  SING  N  N  44  
HI9  N06  H062  SING  N  N  45  
HI9  N06  H061  SING  N  N  46  
HI9  N09  H092  SING  N  N  47  
HI9  N09  H091  SING  N  N  48  
HI9  O25  H251  SING  N  N  49  
#   #
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
HI9  SMILES            ACDLabs               12.01  "CCc1nc(N)nc(N)c1OCCCOc1ncccc1\C=C\CO"  
HI9  InChI             InChI                 1.03   "InChI=1S/C17H23N5O3/c1-2-13-14(15(18)22-17(19)21-13)24-10-5-11-25-16-12(7-4-9-23)6-3-8-20-16/h3-4,6-8,23H,2,5,9-11H2,1H3,(H4,18,19,21,22)"  
HI9  InChIKey          InChI                 1.03   HAFZUGBMKBVAHI-UHFFFAOYSA-N  
HI9  SMILES_CANONICAL  CACTVS                3.385  "CCc1nc(N)nc(N)c1OCCCOc2ncccc2/C=C/CO"  
HI9  SMILES            CACTVS                3.385  "CCc1nc(N)nc(N)c1OCCCOc2ncccc2C=CCO"  
HI9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)/C=C/CO"  
HI9  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)C=CCO"  
#   #
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
HI9  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol"  
HI9  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(~{E})-3-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]pyridin-3-yl]prop-2-en-1-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HI9  "Create component"  2022-01-03  RCSB  
HI9  "Initial release"   2022-02-09  RCSB  
##
