data_SQ5
#

_chem_comp.id                                   SQ5
_chem_comp.name                                 "(5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H18 F N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(5~{S})-5-(cyclohexylmethyl)-3-(5-fluoranylpyridin-3-yl)imidazolidine-2,4-dione"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-27
_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                       291.321
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SQ5
_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       7B2U
_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
SQ5  C4   C1   C  0  1  N  N  N  -2.819  -0.270  12.135   3.399  -0.102  -0.314  C4   SQ5   1  
SQ5  C14  C2   C  0  1  Y  N  N  -0.435  -2.814  19.240  -4.785  -0.484  -0.177  C14  SQ5   2  
SQ5  C5   C3   C  0  1  N  N  N  -2.283   0.503  10.930   4.044   0.435   0.965  C5   SQ5   3  
SQ5  C6   C4   C  0  1  N  N  N  -2.703  -0.101   9.592   5.383  -0.269   1.196  C6   SQ5   4  
SQ5  C11  C5   C  0  1  Y  N  N  -0.827  -1.403  17.396  -2.528   0.259   0.048  C11  SQ5   5  
SQ5  C7   C6   C  0  1  N  N  N  -4.209  -0.241   9.515   6.309  -0.005   0.007  C7   SQ5   6  
SQ5  C8   C7   C  0  1  N  N  N  -4.692  -1.133  10.637   5.663  -0.543  -1.272  C8   SQ5   7  
SQ5  C9   C8   C  0  1  N  N  N  -4.317  -0.542  11.993   4.325   0.161  -1.503  C9   SQ5   8  
SQ5  C10  C9   C  0  1  N  N  N  -2.039  -1.109  15.212  -0.229   0.960   0.406  C10  SQ5   9  
SQ5  C12  C10  C  0  1  Y  N  N   0.553  -1.324  17.234  -2.985   1.561  -0.109  C12  SQ5  10  
SQ5  C13  C11  C  0  1  Y  N  N   0.920  -2.700  19.035  -5.163   0.841  -0.320  C13  SQ5  11  
SQ5  N1   N1   N  0  1  N  N  N  -3.148   0.829  15.754   0.704  -1.195   0.471  N1   SQ5  12  
SQ5  N2   N2   N  0  1  N  N  N  -1.709  -0.704  16.502  -1.163   0.003   0.238  N2   SQ5  13  
SQ5  C3   C12  C  0  1  N  N  N  -2.545   0.512  13.418   2.060   0.602  -0.544  C3   SQ5  14  
SQ5  N3   N3   N  0  1  Y  N  N   1.408  -1.956  18.043  -4.268   1.808  -0.283  N3   SQ5  15  
SQ5  C1   C13  C  0  1  N  N  N  -2.372   0.512  16.794  -0.626  -1.222   0.275  C1   SQ5  16  
SQ5  C15  C14  C  0  1  Y  N  N  -1.332  -2.173  18.425  -3.445  -0.788   0.013  C15  SQ5  17  
SQ5  C2   C15  C  0  1  N  N  S  -3.090  -0.152  14.677   1.086   0.224   0.573  C2   SQ5  18  
SQ5  F1   F1   F  0  1  N  N  N  -0.897  -3.584  20.266  -5.710  -1.467  -0.217  F1   SQ5  19  
SQ5  O1   O1   O  0  1  N  N  N  -2.249   1.143  17.819  -1.269  -2.246   0.147  O1   SQ5  20  
SQ5  O2   O2   O  0  1  N  N  N  -1.577  -2.062  14.634  -0.404   2.159   0.416  O2   SQ5  21  
SQ5  H1   H1   H  0  1  N  N  N  -2.293  -1.234  12.194   3.232  -1.175  -0.213  H1   SQ5  22  
SQ5  H2   H2   H  0  1  N  N  N  -1.184   0.511  10.980   4.211   1.508   0.865  H2   SQ5  23  
SQ5  H3   H3   H  0  1  N  N  N  -2.660   1.535  10.981   3.384   0.248   1.812  H3   SQ5  24  
SQ5  H4   H4   H  0  1  N  N  N  -2.242  -1.094   9.484   5.843   0.114   2.106  H4   SQ5  25  
SQ5  H5   H5   H  0  1  N  N  N  -2.359   0.553   8.777   5.216  -1.341   1.296  H5   SQ5  26  
SQ5  H6   H6   H  0  1  N  N  N  -4.675   0.751   9.609   6.476   1.067  -0.094  H6   SQ5  27  
SQ5  H7   H7   H  0  1  N  N  N  -4.487  -0.686   8.548   7.263  -0.507   0.171  H7   SQ5  28  
SQ5  H8   H8   H  0  1  N  N  N  -5.786  -1.231  10.575   6.323  -0.355  -2.119  H8   SQ5  29  
SQ5  H9   H9   H  0  1  N  N  N  -4.229  -2.125  10.535   5.497  -1.616  -1.172  H9   SQ5  30  
SQ5  H10  H10  H  0  1  N  N  N  -4.859   0.406  12.124   3.865  -0.222  -2.414  H10  SQ5  31  
SQ5  H11  H11  H  0  1  N  N  N  -4.621  -1.249  12.779   4.491   1.234  -1.603  H11  SQ5  32  
SQ5  H12  H12  H  0  1  N  N  N   0.948  -0.729  16.424  -2.282   2.380  -0.084  H12  SQ5  33  
SQ5  H13  H13  H  0  1  N  N  N   1.601  -3.223  19.690  -6.205   1.085  -0.465  H13  SQ5  34  
SQ5  H14  H14  H  0  1  N  N  N  -3.711   1.655  15.718   1.297  -1.960   0.532  H14  SQ5  35  
SQ5  H15  H15  H  0  1  N  N  N  -1.456   0.624  13.529   2.213   1.681  -0.544  H15  SQ5  36  
SQ5  H16  H16  H  0  1  N  N  N  -3.008   1.506  13.323   1.648   0.294  -1.505  H16  SQ5  37  
SQ5  H17  H17  H  0  1  N  N  N  -2.396  -2.267  18.582  -3.121  -1.811   0.133  H17  SQ5  38  
SQ5  H18  H18  H  0  1  N  N  N  -4.053  -0.652  14.496   1.522   0.437   1.549  H18  SQ5  39  
#   #
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
SQ5  C7   C6   SING  N  N   1  
SQ5  C7   C8   SING  N  N   2  
SQ5  C6   C5   SING  N  N   3  
SQ5  C8   C9   SING  N  N   4  
SQ5  C5   C4   SING  N  N   5  
SQ5  C9   C4   SING  N  N   6  
SQ5  C4   C3   SING  N  N   7  
SQ5  C3   C2   SING  N  N   8  
SQ5  O2   C10  DOUB  N  N   9  
SQ5  C2   C10  SING  N  N  10  
SQ5  C2   N1   SING  N  N  11  
SQ5  C10  N2   SING  N  N  12  
SQ5  N1   C1   SING  N  N  13  
SQ5  N2   C1   SING  N  N  14  
SQ5  N2   C11  SING  N  N  15  
SQ5  C1   O1   DOUB  N  N  16  
SQ5  C12  C11  DOUB  Y  N  17  
SQ5  C12  N3   SING  Y  N  18  
SQ5  C11  C15  SING  Y  N  19  
SQ5  N3   C13  DOUB  Y  N  20  
SQ5  C15  C14  DOUB  Y  N  21  
SQ5  C13  C14  SING  Y  N  22  
SQ5  C14  F1   SING  N  N  23  
SQ5  C4   H1   SING  N  N  24  
SQ5  C5   H2   SING  N  N  25  
SQ5  C5   H3   SING  N  N  26  
SQ5  C6   H4   SING  N  N  27  
SQ5  C6   H5   SING  N  N  28  
SQ5  C7   H6   SING  N  N  29  
SQ5  C7   H7   SING  N  N  30  
SQ5  C8   H8   SING  N  N  31  
SQ5  C8   H9   SING  N  N  32  
SQ5  C9   H10  SING  N  N  33  
SQ5  C9   H11  SING  N  N  34  
SQ5  C12  H12  SING  N  N  35  
SQ5  C13  H13  SING  N  N  36  
SQ5  N1   H14  SING  N  N  37  
SQ5  C3   H15  SING  N  N  38  
SQ5  C3   H16  SING  N  N  39  
SQ5  C15  H17  SING  N  N  40  
SQ5  C2   H18  SING  N  N  41  
#   #
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
SQ5  InChI             InChI                 1.03   "InChI=1S/C15H18FN3O2/c16-11-7-12(9-17-8-11)19-14(20)13(18-15(19)21)6-10-4-2-1-3-5-10/h7-10,13H,1-6H2,(H,18,21)/t13-/m0/s1"  
SQ5  InChIKey          InChI                 1.03   MTRGOOHUDUKDJK-ZDUSSCGKSA-N  
SQ5  SMILES_CANONICAL  CACTVS                3.385  "Fc1cncc(c1)N2C(=O)N[C@@H](CC3CCCCC3)C2=O"  
SQ5  SMILES            CACTVS                3.385  "Fc1cncc(c1)N2C(=O)N[CH](CC3CCCCC3)C2=O"  
SQ5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(cncc1F)N2C(=O)[C@@H](NC2=O)CC3CCCCC3"  
SQ5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(cncc1F)N2C(=O)C(NC2=O)CC3CCCCC3"  
#
_pdbx_chem_comp_identifier.comp_id          SQ5
_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       "(5~{S})-5-(cyclohexylmethyl)-3-(5-fluoranylpyridin-3-yl)imidazolidine-2,4-dione"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SQ5
_pdbx_chem_comp_synonyms.name        "(5~{S})-5-(cyclohexylmethyl)-3-(5-fluoranylpyridin-3-yl)imidazolidine-2,4-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
SQ5  "Create component"  2020-11-27  PDBE  
SQ5  "Initial release"   2022-02-23  RCSB  
##
