data_TU2
#

_chem_comp.id                                   TU2
_chem_comp.name                                 "[3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H20 F N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-17
_chem_comp.pdbx_modified_date                   2021-08-20
_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                       397.396
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TU2
_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       6XET
_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
TU2  C02  C1   C  0  1  N  N  N  -6.600   -6.503  40.553  -1.351  -2.254   0.087  C02  TU2   1  
TU2  C03  C2   C  0  1  Y  N  N  -7.372   -5.699  39.500  -1.927  -0.897   0.073  C03  TU2   2  
TU2  C04  C3   C  0  1  Y  N  N  -7.294   -4.318  39.516  -3.183  -0.674  -0.500  C04  TU2   3  
TU2  C05  C4   C  0  1  Y  N  N  -7.987   -3.574  38.580  -3.720   0.599  -0.511  C05  TU2   4  
TU2  C07  C5   C  0  1  N  N  N  -7.059   -1.642  39.525  -5.613  -0.318  -1.621  C07  TU2   5  
TU2  C08  C6   C  0  1  Y  N  N  -8.755   -4.202  37.634  -3.011   1.660   0.048  C08  TU2   6  
TU2  C10  C7   C  0  1  N  N  N  -9.132   -3.501  35.386  -4.348   3.286   1.153  C10  TU2   7  
TU2  C11  C8   C  0  1  Y  N  N  -8.838   -5.603  37.601  -1.760   1.442   0.619  C11  TU2   8  
TU2  C13  C9   C  0  1  N  N  N  -9.270   -7.630  36.423   0.153   2.168   1.832  C13  TU2   9  
TU2  C14  C10  C  0  1  Y  N  N  -8.143   -6.342  38.549  -1.220   0.170   0.638  C14  TU2  10  
TU2  C15  C11  C  0  1  Y  N  N  -6.356   -8.013  40.374   0.117  -2.434   0.094  C15  TU2  11  
TU2  C17  C12  C  0  1  Y  N  N  -5.725   -9.743  38.953   2.227  -1.496  -0.020  C17  TU2  12  
TU2  C18  C13  C  0  1  Y  N  N  -5.264  -10.210  37.562   3.073  -0.284  -0.152  C18  TU2  13  
TU2  C19  C14  C  0  1  Y  N  N  -5.205  -11.564  37.273   2.501   0.930  -0.524  C19  TU2  14  
TU2  C20  C15  C  0  1  Y  N  N  -4.790  -11.985  36.019   3.296   2.058  -0.646  C20  TU2  15  
TU2  C22  C16  C  0  1  Y  N  N  -4.440  -11.045  35.045   4.660   1.976  -0.397  C22  TU2  16  
TU2  C23  C17  C  0  1  N  N  N  -3.977  -11.475  33.656   5.524   3.203  -0.536  C23  TU2  17  
TU2  C24  C18  C  0  1  Y  N  N  -4.507   -9.695  35.327   5.228   0.771  -0.028  C24  TU2  18  
TU2  C25  C19  C  0  1  Y  N  N  -4.918   -9.278  36.585   4.442  -0.356   0.102  C25  TU2  19  
TU2  C26  C20  C  0  1  Y  N  N  -5.895  -10.676  39.973   2.832  -2.750   0.105  C26  TU2  20  
TU2  C27  C21  C  0  1  Y  N  N  -6.315  -10.261  41.231   2.037  -3.875   0.222  C27  TU2  21  
TU2  C28  C22  C  0  1  Y  N  N  -6.550   -8.898  41.430   0.656  -3.718   0.217  C28  TU2  22  
TU2  F29  F1   F  0  1  N  N  N  -6.963   -8.462  42.651  -0.155  -4.792   0.329  F29  TU2  23  
TU2  N16  N1   N  0  1  Y  N  N  -5.959   -8.452  39.187   0.910  -1.377  -0.022  N16  TU2  24  
TU2  O01  O1   O  0  1  N  N  N  -6.192   -5.922  41.510  -2.083  -3.225   0.097  O01  TU2  25  
TU2  O06  O2   O  0  1  N  N  N  -7.925   -2.179  38.565  -4.942   0.816  -1.067  O06  TU2  26  
TU2  O09  O3   O  0  1  N  N  N  -9.426   -3.349  36.747  -3.542   2.911   0.034  O09  TU2  27  
TU2  O12  O4   O  0  1  N  N  N  -9.623   -6.288  36.653  -1.071   2.480   1.162  O12  TU2  28  
TU2  O21  O5   O  0  1  N  N  N  -4.740  -13.364  35.756   2.742   3.244  -1.009  O21  TU2  29  
TU2  H1   H1   H  0  1  N  N  N  -6.691   -3.821  40.261  -3.733  -1.497  -0.933  H1   TU2  30  
TU2  H2   H2   H  0  1  N  N  N  -7.064   -0.544  39.451  -6.574  -0.007  -2.031  H2   TU2  31  
TU2  H3   H3   H  0  1  N  N  N  -7.392   -1.944  40.529  -5.002  -0.750  -2.414  H3   TU2  32  
TU2  H4   H4   H  0  1  N  N  N  -6.040   -2.016  39.349  -5.774  -1.062  -0.841  H4   TU2  33  
TU2  H5   H5   H  0  1  N  N  N  -9.719   -2.778  34.801  -5.198   2.608   1.232  H5   TU2  34  
TU2  H6   H6   H  0  1  N  N  N  -8.059   -3.321  35.220  -3.753   3.229   2.065  H6   TU2  35  
TU2  H7   H7   H  0  1  N  N  N  -9.386   -4.523  35.068  -4.707   4.305   1.017  H7   TU2  36  
TU2  H8   H8   H  0  1  N  N  N  -9.945   -8.063  35.670   0.821   1.649   1.144  H8   TU2  37  
TU2  H9   H9   H  0  1  N  N  N  -8.234   -7.679  36.058   0.626   3.089   2.173  H9   TU2  38  
TU2  H10  H10  H  0  1  N  N  N  -9.355   -8.197  37.361  -0.056   1.527   2.688  H10  TU2  39  
TU2  H11  H11  H  0  1  N  N  N  -8.205   -7.420  38.544  -0.250   0.001   1.081  H11  TU2  40  
TU2  H12  H12  H  0  1  N  N  N  -5.482  -12.290  38.023   1.440   0.992  -0.718  H12  TU2  41  
TU2  H13  H13  H  0  1  N  N  N  -2.884  -11.599  33.655   5.894   3.272  -1.559  H13  TU2  42  
TU2  H14  H14  H  0  1  N  N  N  -4.454  -12.430  33.390   4.935   4.090  -0.302  H14  TU2  43  
TU2  H15  H15  H  0  1  N  N  N  -4.259  -10.706  32.921   6.366   3.134   0.152  H15  TU2  44  
TU2  H16  H16  H  0  1  N  N  N  -4.241   -8.968  34.573   6.289   0.713   0.165  H16  TU2  45  
TU2  H17  H17  H  0  1  N  N  N  -4.970   -8.223  36.809   4.889  -1.296   0.391  H17  TU2  46  
TU2  H18  H18  H  0  1  N  N  N  -5.700  -11.722  39.786   3.908  -2.839   0.107  H18  TU2  47  
TU2  H19  H19  H  0  1  N  N  N  -6.456  -10.972  42.032   2.480  -4.855   0.320  H19  TU2  48  
TU2  H20  H20  H  0  1  N  N  N  -5.011  -13.844  36.530   2.438   3.781  -0.264  H20  TU2  49  
#   #
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
TU2  C23  C22  SING  N  N   1  
TU2  C22  C24  DOUB  Y  N   2  
TU2  C22  C20  SING  Y  N   3  
TU2  C24  C25  SING  Y  N   4  
TU2  C10  O09  SING  N  N   5  
TU2  O21  C20  SING  N  N   6  
TU2  C20  C19  DOUB  Y  N   7  
TU2  C13  O12  SING  N  N   8  
TU2  C25  C18  DOUB  Y  N   9  
TU2  O12  C11  SING  N  N  10  
TU2  O09  C08  SING  N  N  11  
TU2  C19  C18  SING  Y  N  12  
TU2  C18  C17  SING  N  N  13  
TU2  C11  C08  DOUB  Y  N  14  
TU2  C11  C14  SING  Y  N  15  
TU2  C08  C05  SING  Y  N  16  
TU2  C14  C03  DOUB  Y  N  17  
TU2  O06  C05  SING  N  N  18  
TU2  O06  C07  SING  N  N  19  
TU2  C05  C04  DOUB  Y  N  20  
TU2  C17  N16  DOUB  Y  N  21  
TU2  C17  C26  SING  Y  N  22  
TU2  N16  C15  SING  Y  N  23  
TU2  C03  C04  SING  Y  N  24  
TU2  C03  C02  SING  N  N  25  
TU2  C26  C27  DOUB  Y  N  26  
TU2  C15  C02  SING  N  N  27  
TU2  C15  C28  DOUB  Y  N  28  
TU2  C02  O01  DOUB  N  N  29  
TU2  C27  C28  SING  Y  N  30  
TU2  C28  F29  SING  N  N  31  
TU2  C04  H1   SING  N  N  32  
TU2  C07  H2   SING  N  N  33  
TU2  C07  H3   SING  N  N  34  
TU2  C07  H4   SING  N  N  35  
TU2  C10  H5   SING  N  N  36  
TU2  C10  H6   SING  N  N  37  
TU2  C10  H7   SING  N  N  38  
TU2  C13  H8   SING  N  N  39  
TU2  C13  H9   SING  N  N  40  
TU2  C13  H10  SING  N  N  41  
TU2  C14  H11  SING  N  N  42  
TU2  C19  H12  SING  N  N  43  
TU2  C23  H13  SING  N  N  44  
TU2  C23  H14  SING  N  N  45  
TU2  C23  H15  SING  N  N  46  
TU2  C24  H16  SING  N  N  47  
TU2  C25  H17  SING  N  N  48  
TU2  C26  H18  SING  N  N  49  
TU2  C27  H19  SING  N  N  50  
TU2  O21  H20  SING  N  N  51  
#   #
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
TU2  SMILES            ACDLabs               12.01  "C(=O)(c1cc(c(c(c1)OC)OC)OC)c2c(ccc(n2)c3cc(c(cc3)C)O)F"  
TU2  InChI             InChI                 1.03   "InChI=1S/C22H20FNO5/c1-12-5-6-13(9-17(12)25)16-8-7-15(23)20(24-16)21(26)14-10-18(27-2)22(29-4)19(11-14)28-3/h5-11,25H,1-4H3"  
TU2  InChIKey          InChI                 1.03   JZHPUOFRNWNYQR-UHFFFAOYSA-N  
TU2  SMILES_CANONICAL  CACTVS                3.385  "COc1cc(cc(OC)c1OC)C(=O)c2nc(ccc2F)c3ccc(C)c(O)c3"  
TU2  SMILES            CACTVS                3.385  "COc1cc(cc(OC)c1OC)C(=O)c2nc(ccc2F)c3ccc(C)c(O)c3"  
TU2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1O)c2ccc(c(n2)C(=O)c3cc(c(c(c3)OC)OC)OC)F"  
TU2  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc(cc1O)c2ccc(c(n2)C(=O)c3cc(c(c(c3)OC)OC)OC)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
TU2  "SYSTEMATIC NAME"  ACDLabs               12.01  "[3-fluoro-6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone"  
TU2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "[3-fluoranyl-6-(4-methyl-3-oxidanyl-phenyl)pyridin-2-yl]-(3,4,5-trimethoxyphenyl)methanone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TU2  "Create component"  2020-06-17  RCSB  
TU2  "Initial release"   2021-08-25  RCSB  
##
