data_U9H
#

_chem_comp.id                                   U9H
_chem_comp.name                                 "2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H16 F N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-cyclobutyl-7-(5-fluoranylpyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-04
_chem_comp.pdbx_modified_date                   2022-02-18
_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                       289.305
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U9H
_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       7NEO
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
U9H  C4   C1   C  0  1  N  N  N  -3.479   0.507  12.501  -3.307  -0.406  -0.015  C4   U9H   1  
U9H  C14  C2   C  0  1  Y  N  N  -0.442  -2.290  19.272   4.742  -0.137   0.070  C14  U9H   2  
U9H  C5   C3   C  0  1  N  N  N  -3.256  -0.195  11.157  -4.550   0.485   0.025  C5   U9H   3  
U9H  C6   C4   C  0  1  N  N  N  -4.511  -0.283  10.289  -5.614   0.107  -1.020  C6   U9H   4  
U9H  C11  C5   C  0  1  Y  N  N  -0.826  -0.909  17.406   2.393   0.274  -0.022  C11  U9H   5  
U9H  C7   C6   C  0  1  N  N  N  -4.009   0.956   9.522  -6.666   0.385   0.066  C7   U9H   6  
U9H  C8   C7   C  0  1  N  N  N  -2.596   0.585  10.001  -5.570   0.072   1.100  C8   U9H   7  
U9H  C9   C8   C  0  1  N  N  N  -2.281   1.036  13.318  -2.259  -0.050   1.055  C9   U9H   8  
U9H  C10  C9   C  0  1  N  N  N  -1.898  -0.636  15.171  -0.013   0.635   0.005  C10  U9H   9  
U9H  C12  C10  C  0  1  Y  N  N   0.547  -0.823  17.249   2.675   1.631  -0.097  C12  U9H  10  
U9H  C13  C11  C  0  1  Y  N  N   0.916  -2.175  19.067   4.942   1.232  -0.004  C13  U9H  11  
U9H  N1   N1   N  0  1  N  N  N  -3.233   1.169  15.715  -0.629  -1.633  -0.077  N1   U9H  12  
U9H  N2   N2   N  0  1  N  N  N  -1.687  -0.226  16.482   1.065  -0.177  -0.031  N2   U9H  13  
U9H  C3   C12  C  0  1  N  N  N  -3.946  -0.326  13.715  -2.272   0.029  -1.068  C3   U9H  14  
U9H  N3   N3   N  0  1  Y  N  N   1.400  -1.427  18.069   3.921   2.062  -0.084  N3   U9H  15  
U9H  O1   O1   O  0  1  N  N  N  -2.399   1.525  17.847   1.503  -2.387  -0.116  O1   U9H  16  
U9H  C1   C13  C  0  1  N  N  N  -2.445   0.933  16.790   0.709  -1.468  -0.078  C1   U9H  17  
U9H  C2   C14  C  0  1  N  N  N  -2.856   0.346  14.582  -1.204  -0.288  -0.023  C2   U9H  18  
U9H  O2   O2   O  0  1  N  N  N  -1.414  -1.602  14.614  -0.022   1.846   0.051  O2   U9H  19  
U9H  F1   F1   F  0  1  N  N  N  -0.886  -3.035  20.325   5.795  -0.979   0.152  F1   U9H  20  
U9H  C15  C15  C  0  1  Y  N  N  -1.336  -1.676  18.435   3.446  -0.632   0.064  C15  U9H  21  
U9H  H1   H1   H  0  1  N  N  N  -4.190   1.333  12.351  -3.548  -1.468  -0.054  H1   U9H  22  
U9H  H2   H2   H  0  1  N  N  N  -2.789  -1.182  11.291  -4.309   1.548   0.037  H2   U9H  23  
U9H  H3   H3   H  0  1  N  N  N  -5.454  -0.131  10.834  -5.663   0.796  -1.862  H3   U9H  24  
U9H  H4   H4   H  0  1  N  N  N  -4.582  -1.197   9.682  -5.569  -0.937  -1.329  H4   U9H  25  
U9H  H5   H5   H  0  1  N  N  N  -4.386   1.917   9.902  -7.005   1.421   0.089  H5   U9H  26  
U9H  H6   H6   H  0  1  N  N  N  -4.152   0.912   8.432  -7.489  -0.330   0.072  H6   U9H  27  
U9H  H7   H7   H  0  1  N  N  N  -2.023  -0.037   9.298  -5.514  -0.982   1.372  H7   U9H  28  
U9H  H8   H8   H  0  1  N  N  N  -1.981   1.440  10.318  -5.585   0.733   1.967  H8   U9H  29  
U9H  H9   H9   H  0  1  N  N  N  -1.306   0.644  12.994  -2.314   0.984   1.394  H9   U9H  30  
U9H  H10  H10  H  0  1  N  N  N  -2.231   2.133  13.386  -2.214  -0.765   1.877  H10  U9H  31  
U9H  H11  H11  H  0  1  N  N  N   0.940  -0.242  16.428   1.865   2.342  -0.164  H11  U9H  32  
U9H  H12  H12  H  0  1  N  N  N   1.599  -2.696  19.721   5.949   1.624   0.005  H12  U9H  33  
U9H  H13  H13  H  0  1  N  N  N  -3.983   1.830  15.703  -1.113  -2.473  -0.106  H13  U9H  34  
U9H  H14  H14  H  0  1  N  N  N  -4.975  -0.112  14.039  -2.236  -0.621  -1.942  H14  U9H  35  
U9H  H15  H15  H  0  1  N  N  N  -3.818  -1.412  13.592  -2.329   1.087  -1.328  H15  U9H  36  
U9H  H16  H16  H  0  1  N  N  N  -2.401  -1.788  18.575   3.259  -1.694   0.124  H16  U9H  37  
#   #
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
U9H  C7   C8   SING  N  N   1  
U9H  C7   C6   SING  N  N   2  
U9H  C8   C5   SING  N  N   3  
U9H  C6   C5   SING  N  N   4  
U9H  C5   C4   SING  N  N   5  
U9H  C4   C9   SING  N  N   6  
U9H  C4   C3   SING  N  N   7  
U9H  C9   C2   SING  N  N   8  
U9H  C3   C2   SING  N  N   9  
U9H  C2   C10  SING  N  N  10  
U9H  C2   N1   SING  N  N  11  
U9H  O2   C10  DOUB  N  N  12  
U9H  C10  N2   SING  N  N  13  
U9H  N1   C1   SING  N  N  14  
U9H  N2   C1   SING  N  N  15  
U9H  N2   C11  SING  N  N  16  
U9H  C1   O1   DOUB  N  N  17  
U9H  C12  C11  DOUB  Y  N  18  
U9H  C12  N3   SING  Y  N  19  
U9H  C11  C15  SING  Y  N  20  
U9H  N3   C13  DOUB  Y  N  21  
U9H  C15  C14  DOUB  Y  N  22  
U9H  C13  C14  SING  Y  N  23  
U9H  C14  F1   SING  N  N  24  
U9H  C4   H1   SING  N  N  25  
U9H  C5   H2   SING  N  N  26  
U9H  C6   H3   SING  N  N  27  
U9H  C6   H4   SING  N  N  28  
U9H  C7   H5   SING  N  N  29  
U9H  C7   H6   SING  N  N  30  
U9H  C8   H7   SING  N  N  31  
U9H  C8   H8   SING  N  N  32  
U9H  C9   H9   SING  N  N  33  
U9H  C9   H10  SING  N  N  34  
U9H  C12  H11  SING  N  N  35  
U9H  C13  H12  SING  N  N  36  
U9H  N1   H13  SING  N  N  37  
U9H  C3   H14  SING  N  N  38  
U9H  C3   H15  SING  N  N  39  
U9H  C15  H16  SING  N  N  40  
#   #
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
U9H  InChI             InChI                 1.03   "InChI=1S/C15H16FN3O2/c16-11-4-12(8-17-7-11)19-13(20)15(18-14(19)21)5-10(6-15)9-2-1-3-9/h4,7-10H,1-3,5-6H2,(H,18,21)/t10-,15-"  
U9H  InChIKey          InChI                 1.03   FOZLXSUKKDDCIZ-LGZQZNNBSA-N  
U9H  SMILES_CANONICAL  CACTVS                3.385  "Fc1cncc(c1)N2C(=O)N[C@@]3(C[C@H](C3)C4CCC4)C2=O"  
U9H  SMILES            CACTVS                3.385  "Fc1cncc(c1)N2C(=O)N[C]3(C[CH](C3)C4CCC4)C2=O"  
U9H  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(cncc1F)N2C(=O)C3(CC(C3)C4CCC4)NC2=O"  
U9H  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(cncc1F)N2C(=O)C3(CC(C3)C4CCC4)NC2=O"  
#
_pdbx_chem_comp_identifier.comp_id          U9H
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "2-cyclobutyl-7-(5-fluoranylpyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     U9H
_pdbx_chem_comp_synonyms.name        "2-cyclobutyl-7-(5-fluoranylpyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U9H  "Create component"  2021-02-04  PDBE  
U9H  "Initial release"   2022-02-23  RCSB  
##
