data_UF8
#

_chem_comp.id                                   UF8
_chem_comp.name                                 2-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H17 N O3 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-morpholino-6-(thianthren-1-yl)-4H-pyran-4-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-12
_chem_comp.pdbx_modified_date                   2021-08-27
_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                       395.495
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UF8
_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       7NI5
_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
UF8  C2   C1   C  0  1  N  N  N  110.825  154.215  211.442  -2.590  -2.097   1.897  C2   UF8   1  
UF8  C3   C2   C  0  1  N  N  N  110.669  153.174  212.398  -1.319  -2.401   1.351  C3   UF8   2  
UF8  O5   O1   O  0  1  N  N  N  110.881  151.563  210.725  -1.664  -0.776  -0.316  O5   UF8   3  
UF8  C7   C3   C  0  1  N  N  N  111.016  153.823  210.089  -3.369  -1.101   1.271  C7   UF8   4  
UF8  C9   C4   C  0  1  N  N  N  111.460  152.948  207.311  -4.575   1.330   0.321  C9   UF8   5  
UF8  C10  C5   C  0  1  N  N  N  112.500  152.437  206.318  -4.308   2.804  -0.005  C10  UF8   6  
UF8  C12  C6   C  0  1  N  N  N  112.223  150.253  206.979  -3.291   2.254  -2.109  C12  UF8   7  
UF8  C13  C7   C  0  1  N  N  N  111.175  150.630  208.021  -3.507   0.752  -1.890  C13  UF8   8  
UF8  C14  C8   C  0  1  Y  N  N  110.539  150.730  213.003   0.430  -2.025  -0.326  C14  UF8   9  
UF8  C15  C9   C  0  1  Y  N  N  109.484  150.782  213.903   0.729  -3.327  -0.726  C15  UF8  10  
UF8  C16  C10  C  0  1  Y  N  N  109.308  149.766  214.835   1.964  -3.605  -1.269  C16  UF8  11  
UF8  C20  C11  C  0  1  Y  N  N  112.967  146.800  212.310   3.645   1.095   0.025  C20  UF8  12  
UF8  C21  C12  C  0  1  Y  N  N  113.204  145.468  211.957   4.779   1.763   0.496  C21  UF8  13  
UF8  C22  C13  C  0  1  Y  N  N  113.625  145.163  210.670   4.680   2.707   1.497  C22  UF8  14  
UF8  C24  C14  C  0  1  Y  N  N  113.574  147.500  210.088   2.321   2.346   1.586  C24  UF8  15  
UF8  C27  C15  C  0  1  Y  N  N  111.427  149.645  213.037   1.382  -0.993  -0.472  C27  UF8  16  
UF8  C17  C16  C  0  1  Y  N  N  110.185  148.693  214.868   2.898  -2.597  -1.413  C17  UF8  17  
UF8  C18  C17  C  0  1  Y  N  N  111.248  148.638  213.963   2.617  -1.287  -1.018  C18  UF8  18  
UF8  C23  C18  C  0  1  Y  N  N  113.810  146.179  209.738   3.445   3.000   2.045  C23  UF8  19  
UF8  C25  C19  C  0  1  Y  N  N  113.150  147.804  211.385   2.410   1.388   0.573  C25  UF8  20  
UF8  C4   C20  C  0  1  N  N  N  110.711  151.856  211.985  -0.893  -1.722   0.250  C4   UF8  21  
UF8  C6   C21  C  0  1  N  N  N  111.036  152.472  209.803  -2.875  -0.466   0.172  C6   UF8  22  
UF8  N8   N1   N  0  1  N  N  N  111.226  152.036  208.433  -3.627   0.506  -0.445  N8   UF8  23  
UF8  O1   O2   O  0  1  N  N  N  110.794  155.563  211.815  -3.004  -2.687   2.885  O1   UF8  24  
UF8  O11  O3   O  0  1  N  N  N  112.250  151.137  205.914  -4.314   2.981  -1.423  O11  UF8  25  
UF8  S19  S1   S  0  1  N  N  N  112.410  147.232  213.993   3.876  -0.088  -1.248  S19  UF8  26  
UF8  S26  S2   S  0  1  N  N  N  112.828  149.530  211.874   0.924   0.613   0.060  S26  UF8  27  
UF8  H1   H1   H  0  1  N  N  N  110.519  153.412  213.441  -0.697  -3.159   1.801  H1   UF8  28  
UF8  H2   H2   H  0  1  N  N  N  111.142  154.559  209.309  -4.345  -0.846   1.657  H2   UF8  29  
UF8  H3   H3   H  0  1  N  N  N  111.806  153.912  207.712  -4.433   1.158   1.388  H3   UF8  30  
UF8  H4   H4   H  0  1  N  N  N  110.510  153.093  206.776  -5.596   1.071   0.041  H4   UF8  31  
UF8  H5   H5   H  0  1  N  N  N  113.491  152.475  206.794  -5.085   3.423   0.443  H5   UF8  32  
UF8  H6   H6   H  0  1  N  N  N  112.493  153.090  205.432  -3.336   3.094   0.395  H6   UF8  33  
UF8  H7   H7   H  0  1  N  N  N  111.996  149.247  206.597  -2.316   2.542  -1.717  H7   UF8  34  
UF8  H8   H8   H  0  1  N  N  N  113.213  150.248  207.459  -3.337   2.477  -3.174  H8   UF8  35  
UF8  H9   H9   H  0  1  N  N  N  110.179  150.429  207.599  -4.420   0.435  -2.394  H9   UF8  36  
UF8  H10  H10  H  0  1  N  N  N  111.330  150.002  208.911  -2.657   0.198  -2.288  H10  UF8  37  
UF8  H11  H11  H  0  1  N  N  N  108.797  151.615  213.879  -0.004  -4.112  -0.612  H11  UF8  38  
UF8  H12  H12  H  0  1  N  N  N  108.487  149.813  215.535   2.203  -4.612  -1.580  H12  UF8  39  
UF8  H13  H13  H  0  1  N  N  N  113.060  144.681  212.682   5.745   1.537   0.071  H13  UF8  40  
UF8  H14  H14  H  0  1  N  N  N  113.809  144.136  210.392   5.564   3.215   1.852  H14  UF8  41  
UF8  H15  H15  H  0  1  N  N  N  113.717  148.288  209.364   1.357   2.578   2.017  H15  UF8  42  
UF8  H16  H16  H  0  1  N  N  N  110.047  147.902  215.591   3.863  -2.826  -1.840  H16  UF8  43  
UF8  H17  H17  H  0  1  N  N  N  114.139  145.938  208.738   3.361   3.738   2.829  H17  UF8  44  
#   #
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
UF8  O11  C10  SING  N  N   1  
UF8  O11  C12  SING  N  N   2  
UF8  C10  C9   SING  N  N   3  
UF8  C12  C13  SING  N  N   4  
UF8  C9   N8   SING  N  N   5  
UF8  C13  N8   SING  N  N   6  
UF8  N8   C6   SING  N  N   7  
UF8  C23  C24  DOUB  Y  N   8  
UF8  C23  C22  SING  Y  N   9  
UF8  C6   C7   DOUB  N  N  10  
UF8  C6   O5   SING  N  N  11  
UF8  C24  C25  SING  Y  N  12  
UF8  C7   C2   SING  N  N  13  
UF8  C22  C21  DOUB  Y  N  14  
UF8  O5   C4   SING  N  N  15  
UF8  C25  S26  SING  N  N  16  
UF8  C25  C20  DOUB  Y  N  17  
UF8  C2   O1   DOUB  N  N  18  
UF8  C2   C3   SING  N  N  19  
UF8  S26  C27  SING  N  N  20  
UF8  C21  C20  SING  Y  N  21  
UF8  C4   C3   DOUB  N  N  22  
UF8  C4   C14  SING  N  N  23  
UF8  C20  S19  SING  N  N  24  
UF8  C14  C27  DOUB  Y  N  25  
UF8  C14  C15  SING  Y  N  26  
UF8  C27  C18  SING  Y  N  27  
UF8  C15  C16  DOUB  Y  N  28  
UF8  C18  S19  SING  N  N  29  
UF8  C18  C17  DOUB  Y  N  30  
UF8  C16  C17  SING  Y  N  31  
UF8  C3   H1   SING  N  N  32  
UF8  C7   H2   SING  N  N  33  
UF8  C9   H3   SING  N  N  34  
UF8  C9   H4   SING  N  N  35  
UF8  C10  H5   SING  N  N  36  
UF8  C10  H6   SING  N  N  37  
UF8  C12  H7   SING  N  N  38  
UF8  C12  H8   SING  N  N  39  
UF8  C13  H9   SING  N  N  40  
UF8  C13  H10  SING  N  N  41  
UF8  C15  H11  SING  N  N  42  
UF8  C16  H12  SING  N  N  43  
UF8  C21  H13  SING  N  N  44  
UF8  C22  H14  SING  N  N  45  
UF8  C24  H15  SING  N  N  46  
UF8  C17  H16  SING  N  N  47  
UF8  C23  H17  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
UF8  InChI             InChI                 1.03   "InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2"  
UF8  InChIKey          InChI                 1.03   XRKYMMUGXMWDAO-UHFFFAOYSA-N  
UF8  SMILES_CANONICAL  CACTVS                3.385  "O=C1C=C(OC(=C1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5"  
UF8  SMILES            CACTVS                3.385  "O=C1C=C(OC(=C1)c2cccc3Sc4ccccc4Sc23)N5CCOCC5"  
UF8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)Sc3cccc(c3S2)C4=CC(=O)C=C(O4)N5CCOCC5"  
UF8  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)Sc3cccc(c3S2)C4=CC(=O)C=C(O4)N5CCOCC5"  
#
_pdbx_chem_comp_identifier.comp_id          UF8
_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-morpholin-4-yl-6-thianthren-1-yl-pyran-4-one
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  UF8  5278396                                            PUBCHEM  ?  
2  UF8  "2-morpholino-6-(thianthren-1-yl)-4H-pyran-4-one"  PUBCHEM  ?  
3  UF8  CHEMBL222102                                       CHEMBL   ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UF8  "Create component"  2021-02-12  PDBE  
UF8  "Modify formula"    2021-02-19  PDBE  
UF8  "Initial release"   2021-09-01  RCSB  
##
