data_H9Y
#

_chem_comp.id                                   H9Y
_chem_comp.name                                 "8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H14 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                    2018-06-20
_chem_comp.pdbx_modified_date                   2019-07-26
_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                       424.357
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    H9Y
_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       6DTW
_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
H9Y  N19  N1   N  0  1  N  N  N  192.476  -28.547  147.735  -2.999   2.366   4.457  N19  H9Y   1  
H9Y  C16  C1   C  0  1  N  N  N  192.956  -27.787  147.013  -3.081   2.038   3.372  C16  H9Y   2  
H9Y  C00  C2   C  0  1  Y  N  N  199.122  -26.030  140.299   0.854  -3.055   0.575  C00  H9Y   3  
H9Y  C01  C3   C  0  1  Y  N  N  200.257  -25.439  140.894  -0.199  -3.674   1.226  C01  H9Y   4  
H9Y  C02  C4   C  0  1  Y  N  N  200.281  -25.193  142.286  -1.488  -3.188   1.082  C02  H9Y   5  
H9Y  C03  C5   C  0  1  Y  N  N  199.171  -25.537  143.086  -1.727  -2.083   0.287  C03  H9Y   6  
H9Y  C04  C6   C  0  1  Y  N  N  198.030  -26.131  142.490  -0.677  -1.458  -0.366  C04  H9Y   7  
H9Y  C05  C7   C  0  1  Y  N  N  197.993  -26.383  141.096   0.619  -1.946  -0.222  C05  H9Y   8  
H9Y  C0C  C8   C  0  1  Y  N  N  195.975  -25.558  143.618  -2.169   0.142  -1.166  C0C  H9Y   9  
H9Y  C0D  C9   C  0  1  N  N  N  196.691  -27.177  139.205   2.954  -1.891  -0.667  C0D  H9Y  10  
H9Y  C0E  C10  C  0  1  N  N  N  195.524  -28.159  138.956   3.979  -1.077  -1.459  C0E  H9Y  11  
H9Y  C0K  C11  C  0  1  N  N  N  196.785  -30.324  138.792   4.925   0.557   0.071  C0K  H9Y  12  
H9Y  C0N  C12  C  0  1  N  N  N  196.275  -32.141  140.340   4.220   2.784   0.128  C0N  H9Y  13  
H9Y  C0O  C13  C  0  1  N  N  N  195.259  -31.285  140.962   3.297   2.507  -0.909  C0O  H9Y  14  
H9Y  C0P  C14  C  0  1  N  N  N  195.059  -30.028  140.484   3.230   1.256  -1.412  C0P  H9Y  15  
H9Y  C0V  C15  C  0  1  Y  N  N  194.998  -25.970  144.575  -2.710   0.755  -0.008  C0V  H9Y  16  
H9Y  C0X  C16  C  0  1  Y  N  N  193.970  -23.731  144.390  -4.727   1.200  -1.198  C0X  H9Y  17  
H9Y  C0Y  C17  C  0  1  Y  N  N  194.877  -23.311  143.484  -4.223   0.620  -2.305  C0Y  H9Y  18  
H9Y  C0Z  C18  C  0  1  Y  N  N  195.908  -24.241  143.083  -2.922   0.078  -2.300  C0Z  H9Y  19  
H9Y  C10  C19  C  0  1  Y  N  N  194.705  -27.135  145.332  -2.191   0.960   1.255  C10  H9Y  20  
H9Y  C11  C20  C  0  1  Y  N  N  193.171  -25.544  145.835  -4.274   1.804   1.176  C11  H9Y  21  
H9Y  C14  C21  C  0  1  Y  N  N  193.553  -26.826  146.109  -3.184   1.625   2.005  C14  H9Y  22  
H9Y  F07  F1   F  0  1  N  N  N  201.318  -25.111  140.124   0.031  -4.755   2.003  F07  H9Y  23  
H9Y  F13  F2   F  0  1  N  N  N  194.856  -22.084  142.955  -4.970   0.557  -3.428  F13  H9Y  24  
H9Y  N0H  N2   N  0  1  N  N  N  195.826  -29.540  139.392   4.051   0.281  -0.914  N0H  H9Y  25  
H9Y  N0M  N3   N  0  1  N  N  N  196.943  -31.572  139.308   5.012   1.796   0.591  N0M  H9Y  26  
H9Y  N0W  N4   N  0  1  Y  N  N  194.042  -25.012  144.904  -3.985   1.276  -0.041  N0W  H9Y  27  
H9Y  O0A  O1   O  0  1  N  N  N  196.943  -26.471  143.259  -0.911  -0.370  -1.148  O0A  H9Y  28  
H9Y  O0B  O2   O  0  1  N  N  N  196.841  -26.966  140.606   1.652  -1.336  -0.862  O0B  H9Y  29  
H9Y  O0Q  O3   O  0  1  N  N  N  197.479  -29.959  137.846   5.642  -0.325   0.502  O0Q  H9Y  30  
H9Y  O0S  O4   O  0  1  N  N  N  196.525  -33.288  140.703   4.299   3.905   0.597  O0S  H9Y  31  
H9Y  H1   H1   H  0  1  N  N  N  199.108  -26.216  139.235   1.859  -3.433   0.692  H1   H9Y  32  
H9Y  H2   H2   H  0  1  N  N  N  201.151  -24.741  142.738  -2.307  -3.674   1.590  H2   H9Y  33  
H9Y  H3   H3   H  0  1  N  N  N  199.190  -25.348  144.149  -2.733  -1.705   0.176  H3   H9Y  34  
H9Y  H4   H4   H  0  1  N  N  N  197.620  -27.600  138.796   2.964  -2.924  -1.014  H4   H9Y  35  
H9Y  H5   H5   H  0  1  N  N  N  196.476  -26.218  138.710   3.207  -1.861   0.393  H5   H9Y  36  
H9Y  H6   H6   H  0  1  N  N  N  194.642  -27.802  139.508   4.957  -1.552  -1.383  H6   H9Y  37  
H9Y  H7   H7   H  0  1  N  N  N  195.301  -28.173  137.879   3.677  -1.033  -2.506  H7   H9Y  38  
H9Y  H8   H8   H  0  1  N  N  N  194.674  -31.650  141.793   2.655   3.286  -1.293  H8   H9Y  39  
H9Y  H9   H9   H  0  1  N  N  N  194.311  -29.395  140.938   2.532   1.025  -2.203  H9   H9Y  40  
H9Y  H10  H10  H  0  1  N  N  N  193.185  -23.064  144.715  -5.726   1.610  -1.219  H10  H9Y  41  
H9Y  H11  H11  H  0  1  N  N  N  196.646  -23.929  142.359  -2.524  -0.385  -3.191  H11  H9Y  42  
H9Y  H12  H12  H  0  1  N  N  N  195.248  -28.069  145.321  -1.212   0.667   1.602  H12  H9Y  43  
H9Y  H13  H13  H  0  1  N  N  N  192.328  -25.031  146.273  -5.203   2.283   1.450  H13  H9Y  44  
H9Y  H14  H14  H  0  1  N  N  N  197.640  -32.141  138.871   5.647   1.978   1.301  H14  H9Y  45  
#   #
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
H9Y  O0Q  C0K  DOUB  N  N   1  
H9Y  C0K  N0M  SING  N  N   2  
H9Y  C0K  N0H  SING  N  N   3  
H9Y  C0E  C0D  SING  N  N   4  
H9Y  C0E  N0H  SING  N  N   5  
H9Y  C0D  O0B  SING  N  N   6  
H9Y  N0M  C0N  SING  N  N   7  
H9Y  N0H  C0P  SING  N  N   8  
H9Y  F07  C01  SING  N  N   9  
H9Y  C00  C01  DOUB  Y  N  10  
H9Y  C00  C05  SING  Y  N  11  
H9Y  C0N  O0S  DOUB  N  N  12  
H9Y  C0N  C0O  SING  N  N  13  
H9Y  C0P  C0O  DOUB  N  N  14  
H9Y  O0B  C05  SING  N  N  15  
H9Y  C01  C02  SING  Y  N  16  
H9Y  C05  C04  DOUB  Y  N  17  
H9Y  C02  C03  DOUB  Y  N  18  
H9Y  C04  C03  SING  Y  N  19  
H9Y  C04  O0A  SING  N  N  20  
H9Y  F13  C0Y  SING  N  N  21  
H9Y  C0Z  C0Y  SING  Y  N  22  
H9Y  C0Z  C0C  DOUB  Y  N  23  
H9Y  O0A  C0C  SING  N  N  24  
H9Y  C0Y  C0X  DOUB  Y  N  25  
H9Y  C0C  C0V  SING  Y  N  26  
H9Y  C0X  N0W  SING  Y  N  27  
H9Y  C0V  N0W  SING  Y  N  28  
H9Y  C0V  C10  DOUB  Y  N  29  
H9Y  N0W  C11  SING  Y  N  30  
H9Y  C10  C14  SING  Y  N  31  
H9Y  C11  C14  DOUB  Y  N  32  
H9Y  C14  C16  SING  N  N  33  
H9Y  C16  N19  TRIP  N  N  34  
H9Y  C00  H1   SING  N  N  35  
H9Y  C02  H2   SING  N  N  36  
H9Y  C03  H3   SING  N  N  37  
H9Y  C0D  H4   SING  N  N  38  
H9Y  C0D  H5   SING  N  N  39  
H9Y  C0E  H6   SING  N  N  40  
H9Y  C0E  H7   SING  N  N  41  
H9Y  C0O  H8   SING  N  N  42  
H9Y  C0P  H9   SING  N  N  43  
H9Y  C0X  H10  SING  N  N  44  
H9Y  C0Z  H11  SING  N  N  45  
H9Y  C10  H12  SING  N  N  46  
H9Y  C11  H13  SING  N  N  47  
H9Y  N0M  H14  SING  N  N  48  
#   #
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
H9Y  SMILES            ACDLabs               12.01  "N#Cc2cc1c(cc(cn1c2)F)Oc3ccc(cc3OCCN4C(NC(=O)C=C4)=O)F"  
H9Y  InChI             InChI                 1.03   "InChI=1S/C21H14F2N4O4/c22-14-1-2-17(19(8-14)30-6-5-26-4-3-20(28)25-21(26)29)31-18-9-15(23)12-27-11-13(10-24)7-16(18)27/h1-4,7-9,11-12H,5-6H2,(H,25,28,29)"  
H9Y  InChIKey          InChI                 1.03   ZZRRYEXYIVBDNM-UHFFFAOYSA-N  
H9Y  SMILES_CANONICAL  CACTVS                3.385  "Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1"  
H9Y  SMILES            CACTVS                3.385  "Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCN4C=CC(=O)NC4=O)c1"  
H9Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F"  
H9Y  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(c(cc1F)OCCN2C=CC(=O)NC2=O)Oc3cc(cn4c3cc(c4)C#N)F"  
#   #
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
H9Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile"  
H9Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "8-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]-4-fluoranyl-phenoxy]-6-fluoranyl-indolizine-2-carbonitrile"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
H9Y  "Create component"  2018-06-20  RCSB  
H9Y  "Initial release"   2019-07-31  RCSB  
##
