data_UG5
#

_chem_comp.id                                   UG5
_chem_comp.name                                 "4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H7 F3 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-16
_chem_comp.pdbx_modified_date                   2021-06-11
_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                       240.181
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UG5
_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       7NJ6
_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
UG5  C02  C1   C  0  1  N  N  N  19.887  -20.833  -4.435   5.415  -0.187  -0.001  C02  UG5   1  
UG5  C03  C2   C  0  1  Y  N  N  19.164  -21.202  -3.142   3.960   0.013  -0.000  C03  UG5   2  
UG5  C04  C3   C  0  1  Y  N  N  17.956  -21.882  -3.186   3.429   1.309  -0.002  C04  UG5   3  
UG5  C05  C4   C  0  1  Y  N  N  17.300  -22.218  -2.011   2.065   1.492  -0.002  C05  UG5   4  
UG5  C06  C5   C  0  1  Y  N  N  17.857  -21.862  -0.792   1.214   0.391   0.001  C06  UG5   5  
UG5  C08  C6   C  0  1  Y  N  N  17.887  -22.674   1.523  -0.823   1.775   0.000  C08  UG5   6  
UG5  C10  C7   C  0  1  Y  N  N  15.817  -22.529   2.079  -2.324   0.222  -0.001  C10  UG5   7  
UG5  C11  C8   C  0  1  N  N  N  14.538  -22.609   2.908  -3.671  -0.453  -0.001  C11  UG5   8  
UG5  C15  C9   C  0  1  Y  N  N  15.951  -22.101   0.787  -1.130  -0.400   0.005  C15  UG5   9  
UG5  C16  C10  C  0  1  Y  N  N  19.068  -21.191  -0.752   1.736  -0.898   0.003  C16  UG5  10  
UG5  C17  C11  C  0  1  Y  N  N  19.722  -20.854  -1.924   3.099  -1.091  -0.004  C17  UG5  11  
UG5  F12  F1   F  0  1  N  N  N  14.381  -23.891   3.353  -4.677   0.513  -0.111  F12  UG5  12  
UG5  F13  F2   F  0  1  N  N  N  14.650  -21.771   3.979  -3.751  -1.335  -1.084  F13  UG5  13  
UG5  F14  F3   F  0  1  N  N  N  13.461  -22.249   2.151  -3.836  -1.164   1.193  F14  UG5  14  
UG5  N07  N1   N  0  1  Y  N  N  17.220  -22.198   0.470  -0.171   0.582   0.002  N07  UG5  15  
UG5  N09  N2   N  0  1  Y  N  N  17.010  -22.876   2.516  -2.107   1.546   0.002  N09  UG5  16  
UG5  H1   H1   H  0  1  N  N  N  20.632  -20.052  -4.455   6.077   0.666   0.002  H1   UG5  17  
UG5  H4   H4   H  0  1  N  N  N  17.524  -22.151  -4.139   4.089   2.164  -0.004  H4   UG5  18  
UG5  H5   H5   H  0  1  N  N  N  16.362  -22.753  -2.045   1.655   2.491  -0.003  H5   UG5  19  
UG5  H6   H6   H  0  1  N  N  N  18.949  -22.864   1.567  -0.356   2.749   0.002  H6   UG5  20  
UG5  H7   H7   H  0  1  N  N  N  15.157  -21.748   0.145  -0.959  -1.466   0.005  H7   UG5  21  
UG5  H8   H8   H  0  1  N  N  N  19.505  -20.929   0.200   1.071  -1.749   0.005  H8   UG5  22  
UG5  H9   H9   H  0  1  N  N  N  20.662  -20.323  -1.889   3.503  -2.092  -0.007  H9   UG5  23  
UG5  O1   O1   O  0  1  N  Y  N  19.544  -21.557  -5.619   5.873  -1.310   0.001  O1   UG5  24  
#   #
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
UG5  C02  C03  SING  N  N   1  
UG5  C04  C03  DOUB  Y  N   2  
UG5  C04  C05  SING  Y  N   3  
UG5  C03  C17  SING  Y  N   4  
UG5  C05  C06  DOUB  Y  N   5  
UG5  C17  C16  DOUB  Y  N   6  
UG5  C06  C16  SING  Y  N   7  
UG5  C06  N07  SING  N  N   8  
UG5  N07  C15  SING  Y  N   9  
UG5  N07  C08  SING  Y  N  10  
UG5  C15  C10  DOUB  Y  N  11  
UG5  C08  N09  DOUB  Y  N  12  
UG5  C10  N09  SING  Y  N  13  
UG5  C10  C11  SING  N  N  14  
UG5  F14  C11  SING  N  N  15  
UG5  C11  F12  SING  N  N  16  
UG5  C11  F13  SING  N  N  17  
UG5  C02  H1   SING  N  N  18  
UG5  C04  H4   SING  N  N  19  
UG5  C05  H5   SING  N  N  20  
UG5  C08  H6   SING  N  N  21  
UG5  C15  H7   SING  N  N  22  
UG5  C16  H8   SING  N  N  23  
UG5  C17  H9   SING  N  N  24  
UG5  C02  O1   DOUB  N  N  25  
#   #
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
UG5  InChI             InChI                 1.03   "InChI=1S/C11H7F3N2O/c12-11(13,14)10-5-16(7-15-10)9-3-1-8(6-17)2-4-9/h1-7H"  
UG5  InChIKey          InChI                 1.03   CZOGMUWEFPDSOJ-UHFFFAOYSA-N  
UG5  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)c1cn(cn1)c2ccc(C=O)cc2"  
UG5  SMILES            CACTVS                3.385  "FC(F)(F)c1cn(cn1)c2ccc(C=O)cc2"  
UG5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C=O)n2cc(nc2)C(F)(F)F"  
UG5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1C=O)n2cc(nc2)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          UG5
_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-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UG5  "Create component"          2021-02-16  PDBE  
UG5  "Modify leaving atom flag"  2021-02-16  PDBE  
UG5  "Initial release"           2021-06-16  RCSB  
##
