data_UK8
#

_chem_comp.id                                   UK8
_chem_comp.name                                 "4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H13 Cl F3 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-26
_chem_comp.pdbx_modified_date                   2021-05-28
_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                       463.794
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UK8
_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       7NP6
_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
UK8  C11  C1   C   0  1  Y  N  N  -4.806  41.083  14.136  -1.982   3.106  -2.036  C11  UK8   1  
UK8  C14  C2   C   0  1  Y  N  N  -5.228  43.850  14.317  -2.767   2.057   0.409  C14  UK8   2  
UK8  C15  C3   C   0  1  N  N  N  -5.515  45.313  14.455  -3.193   1.488   1.738  C15  UK8   3  
UK8  C20  C4   C   0  1  Y  N  N   1.241  44.939  16.931   2.936   0.148  -0.788  C20  UK8   4  
UK8  C21  C5   C   0  1  Y  N  N   2.085  44.478  17.923   4.249   0.553  -0.877  C21  UK8   5  
UK8  C1   C6   C   0  1  N  N  N   3.186  42.631  19.221   6.369   1.300   0.193  C1   UK8   6  
UK8  C10  C7   C   0  1  Y  N  N  -3.907  41.978  13.570  -1.911   1.742  -1.823  C10  UK8   7  
UK8  C12  C8   C   0  1  Y  N  N  -5.909  41.574  14.787  -2.437   3.941  -1.032  C12  UK8   8  
UK8  C13  C9   C   0  1  Y  N  N  -6.118  42.937  14.877  -2.829   3.417   0.187  C13  UK8   9  
UK8  C16  C10  C   0  1  Y  N  N  -1.314  45.415  12.377  -1.526  -2.318  -0.120  C16  UK8  10  
UK8  C17  C11  C   0  1  Y  N  N  -0.029  46.067  12.132  -0.728  -3.560  -0.034  C17  UK8  11  
UK8  C18  C12  C   0  1  Y  N  N   0.306  46.928  11.073  -1.218  -4.836   0.133  C18  UK8  12  
UK8  C19  C13  C   0  1  Y  N  N   1.109  45.991  12.907   0.678  -3.658  -0.113  C19  UK8  13  
UK8  C2   C14  C   0  1  Y  N  N   2.261  43.116  18.129   4.963   0.865   0.284  C2   UK8  14  
UK8  C3   C15  C   0  1  Y  N  N   1.563  42.221  17.324   4.340   0.764   1.531  C3   UK8  15  
UK8  C4   C16  C   0  1  Y  N  N   0.708  42.672  16.330   3.027   0.358   1.612  C4   UK8  16  
UK8  C5   C17  C   0  1  Y  N  N   0.550  44.039  16.134   2.319   0.054   0.454  C5   UK8  17  
UK8  C6   C18  C   0  1  N  N  N  -0.959  43.703  14.276   0.356  -0.641  -0.690  C6   UK8  18  
UK8  C7   C19  C   0  1  Y  N  N  -1.763  44.447  13.264  -1.061  -1.064  -0.402  C7   UK8  19  
UK8  C8   C20  C   0  1  Y  N  N  -3.126  44.277  13.021  -2.225  -0.254  -0.359  C8   UK8  20  
UK8  C9   C21  C   0  1  Y  N  N  -4.106  43.353  13.627  -2.299   1.210  -0.594  C9   UK8  21  
UK8  F1   F1   F   0  1  N  N  N  -5.995  45.861  13.343  -4.251   0.593   1.544  F1   UK8  22  
UK8  F2   F2   F   0  1  N  N  N  -6.421  45.541  15.395  -2.116   0.817   2.326  F2   UK8  23  
UK8  F3   F3   F   0  1  N  N  N  -4.448  46.045  14.794  -3.610   2.527   2.577  F3   UK8  24  
UK8  N1   N1   N   0  1  Y  N  N  -3.506  45.060  12.036  -3.222  -1.055  -0.072  N1   UK8  25  
UK8  N2   N2   N   0  1  Y  N  N   1.557  47.344  11.206  -0.164  -5.673   0.160  N2   UK8  26  
UK8  N3   N3   N   0  1  Y  N  N   2.034  46.761  12.327   1.004  -4.917   0.005  N3   UK8  27  
UK8  O1   O1   O   0  1  N  N  N   3.499  41.418  19.242   6.909   1.387  -0.892  O1   UK8  28  
UK8  O2   O2   O   0  1  N  N  N   3.521  43.454  20.091   7.055   1.599   1.313  O2   UK8  29  
UK8  O3   O3   O   0  1  N  N  N  -0.280  44.595  15.187   1.025  -0.345   0.538  O3   UK8  30  
UK8  O4   O4   O   0  1  Y  N  N  -2.371  45.798  11.625  -2.853  -2.199   0.058  O4   UK8  31  
UK8  CL1  CL1  CL  0  0  N  N  N  -2.535  41.353  12.739  -1.339   0.694  -3.083  CL1  UK8  32  
UK8  H1   H1   H   0  1  N  N  N  -4.639  40.018  14.065  -1.677   3.520  -2.985  H1   UK8  33  
UK8  H2   H2   H   0  1  N  N  N   1.119  46.001  16.776   2.384  -0.092  -1.684  H2   UK8  34  
UK8  H3   H3   H   0  1  N  N  N   2.614  45.185  18.545   4.727   0.630  -1.842  H3   UK8  35  
UK8  H4   H4   H   0  1  N  N  N  -6.618  40.892  15.232  -2.487   5.006  -1.201  H4   UK8  36  
UK8  H5   H5   H   0  1  N  N  N  -6.993  43.303  15.394  -3.191   4.074   0.964  H5   UK8  37  
UK8  H6   H6   H   0  1  N  N  N  -0.358  47.209  10.269  -2.258  -5.114   0.225  H6   UK8  38  
UK8  H7   H7   H   0  1  N  N  N   1.230  45.416  13.813   1.364  -2.835  -0.249  H7   UK8  39  
UK8  H8   H8   H   0  1  N  N  N   1.689  41.159  17.476   4.888   1.003   2.431  H8   UK8  40  
UK8  H9   H9   H   0  1  N  N  N   0.170  41.967  15.714   2.545   0.279   2.575  H9   UK8  41  
UK8  H10  H10  H   0  1  N  N  N  -1.630  43.049  14.853   0.879  -1.448  -1.203  H10  UK8  42  
UK8  H11  H11  H   0  1  N  N  N  -0.210  43.090  13.754   0.349   0.247  -1.323  H11  UK8  43  
UK8  H12  H12  H   0  1  N  N  N   2.050  47.966  10.597  -0.206  -6.636   0.267  H12  UK8  44  
UK8  H13  H13  H   0  1  N  N  N   4.041  43.018  20.756   7.974   1.880   1.204  H13  UK8  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
UK8  C18  N2   SING  Y  N   1  
UK8  C18  C17  DOUB  Y  N   2  
UK8  N2   N3   SING  Y  N   3  
UK8  O4   N1   SING  Y  N   4  
UK8  O4   C16  SING  Y  N   5  
UK8  N1   C8   DOUB  Y  N   6  
UK8  C17  C16  SING  N  N   7  
UK8  C17  C19  SING  Y  N   8  
UK8  N3   C19  DOUB  Y  N   9  
UK8  C16  C7   DOUB  Y  N  10  
UK8  CL1  C10  SING  N  N  11  
UK8  C8   C7   SING  Y  N  12  
UK8  C8   C9   SING  N  N  13  
UK8  C7   C6   SING  N  N  14  
UK8  F1   C15  SING  N  N  15  
UK8  C10  C9   DOUB  Y  N  16  
UK8  C10  C11  SING  Y  N  17  
UK8  C9   C14  SING  Y  N  18  
UK8  C11  C12  DOUB  Y  N  19  
UK8  C6   O3   SING  N  N  20  
UK8  C14  C15  SING  N  N  21  
UK8  C14  C13  DOUB  Y  N  22  
UK8  C15  F3   SING  N  N  23  
UK8  C15  F2   SING  N  N  24  
UK8  C12  C13  SING  Y  N  25  
UK8  O3   C5   SING  N  N  26  
UK8  C5   C4   DOUB  Y  N  27  
UK8  C5   C20  SING  Y  N  28  
UK8  C4   C3   SING  Y  N  29  
UK8  C20  C21  DOUB  Y  N  30  
UK8  C3   C2   DOUB  Y  N  31  
UK8  C21  C2   SING  Y  N  32  
UK8  C2   C1   SING  N  N  33  
UK8  C1   O1   DOUB  N  N  34  
UK8  C1   O2   SING  N  N  35  
UK8  C11  H1   SING  N  N  36  
UK8  C20  H2   SING  N  N  37  
UK8  C21  H3   SING  N  N  38  
UK8  C12  H4   SING  N  N  39  
UK8  C13  H5   SING  N  N  40  
UK8  C18  H6   SING  N  N  41  
UK8  C19  H7   SING  N  N  42  
UK8  C3   H8   SING  N  N  43  
UK8  C4   H9   SING  N  N  44  
UK8  C6   H10  SING  N  N  45  
UK8  C6   H11  SING  N  N  46  
UK8  N2   H12  SING  N  N  47  
UK8  O2   H13  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
UK8  InChI             InChI                 1.03   "InChI=1S/C21H13ClF3N3O4/c22-16-3-1-2-15(21(23,24)25)17(16)18-14(19(32-28-18)12-8-26-27-9-12)10-31-13-6-4-11(5-7-13)20(29)30/h1-9H,10H2,(H,26,27)(H,29,30)"  
UK8  InChIKey          InChI                 1.03   OPIGXBQPAXXYLU-UHFFFAOYSA-N  
UK8  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]nc4)cc1"  
UK8  SMILES            CACTVS                3.385  "OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]nc4)cc1"  
UK8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1)Cl)c2c(c(on2)c3c[nH]nc3)COc4ccc(cc4)C(=O)O)C(F)(F)F"  
UK8  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1)Cl)c2c(c(on2)c3c[nH]nc3)COc4ccc(cc4)C(=O)O)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          UK8
_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       "4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UK8  "Create component"  2021-02-26  PDBE  
UK8  "Initial release"   2021-06-02  RCSB  
##
