data_SK5
#

_chem_comp.id                                   SK5
_chem_comp.name                                 "(E)-3-phenyl-1-(4-(trifluoromethyl)phenyl)prop-2-en-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H11 F3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-23
_chem_comp.pdbx_modified_date                   2021-10-29
_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                       276.253
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SK5
_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       7B0Z
_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
SK5  CAJ  C1   C  0  1  Y  N  N  51.733  153.483  27.560   0.696   0.919   0.000  CAJ  SK5   1  
SK5  CAK  C2   C  0  1  Y  N  N  52.186  154.364  26.561   1.793   1.783   0.001  CAK  SK5   2  
SK5  CAL  C3   C  0  1  Y  N  N  52.892  153.924  25.436   3.072   1.267   0.001  CAL  SK5   3  
SK5  CAM  C4   C  0  1  Y  N  N  53.131  152.570  25.327   3.270  -0.103  -0.001  CAM  SK5   4  
SK5  CAQ  C5   C  0  1  N  N  N  53.904  151.986  24.156   4.671  -0.659  -0.001  CAQ  SK5   5  
SK5  FAS  F1   F  0  1  N  N  N  53.212  151.818  23.287   5.526   0.232  -0.659  FAS  SK5   6  
SK5  FAT  F2   F  0  1  N  N  N  54.428  150.660  24.515   5.104  -0.832   1.318  FAT  SK5   7  
SK5  FAR  F3   F  0  1  N  N  N  54.822  152.866  23.758   4.683  -1.892  -0.662  FAR  SK5   8  
SK5  CAN  C6   C  0  1  Y  N  N  52.665  151.697  26.283   2.187  -0.964  -0.001  CAN  SK5   9  
SK5  CAO  C7   C  0  1  Y  N  N  51.968  152.130  27.380   0.902  -0.462   0.005  CAO  SK5  10  
SK5  CAI  C8   C  0  1  N  N  N  50.951  153.863  28.691  -0.679   1.465   0.001  CAI  SK5  11  
SK5  OAP  O1   O  0  1  N  N  N  50.339  153.041  29.388  -0.855   2.669   0.001  OAP  SK5  12  
SK5  CAH  C9   C  0  1  N  N  N  50.801  155.352  28.987  -1.826   0.558  -0.000  CAH  SK5  13  
SK5  CAG  C10  C  0  1  N  N  N  49.794  155.823  29.984  -3.081   1.056   0.000  CAG  SK5  14  
SK5  CAB  C11  C  0  1  Y  N  N  49.660  157.181  30.322  -4.235   0.143  -0.001  CAB  SK5  15  
SK5  CAA  C12  C  0  1  Y  N  N  50.623  158.135  30.006  -4.036  -1.241   0.004  CAA  SK5  16  
SK5  CAF  C13  C  0  1  Y  N  N  50.422  159.474  30.399  -5.122  -2.090   0.004  CAF  SK5  17  
SK5  CAE  C14  C  0  1  Y  N  N  49.302  159.870  31.120  -6.407  -1.575  -0.002  CAE  SK5  18  
SK5  CAD  C15  C  0  1  Y  N  N  48.370  158.928  31.446  -6.612  -0.206  -0.007  CAD  SK5  19  
SK5  CAC  C16  C  0  1  Y  N  N  48.533  157.590  31.055  -5.536   0.656  -0.001  CAC  SK5  20  
SK5  H1   H1   H  0  1  N  N  N  51.981  155.419  26.666   1.640   2.852   0.001  H1   SK5  21  
SK5  H2   H2   H  0  1  N  N  N  53.236  154.617  24.683   3.922   1.934   0.001  H2   SK5  22  
SK5  H3   H3   H  0  1  N  N  N  52.854  150.640  26.165   2.348  -2.032  -0.002  H3   SK5  23  
SK5  H4   H4   H  0  1  N  N  N  51.602  151.417  28.104   0.058  -1.135   0.005  H4   SK5  24  
SK5  H5   H5   H  0  1  N  N  N  51.425  156.068  28.474  -1.669  -0.511  -0.001  H5   SK5  25  
SK5  H6   H6   H  0  1  N  N  N  49.149  155.099  30.460  -3.238   2.125   0.001  H6   SK5  26  
SK5  H7   H7   H  0  1  N  N  N  51.514  157.853  29.466  -3.034  -1.645   0.008  H7   SK5  27  
SK5  H8   H8   H  0  1  N  N  N  51.161  160.215  30.131  -4.970  -3.159   0.008  H8   SK5  28  
SK5  H9   H9   H  0  1  N  N  N  49.172  160.901  31.416  -7.254  -2.245  -0.002  H9   SK5  29  
SK5  H10  H10  H  0  1  N  N  N  47.496  159.216  32.012  -7.618   0.187  -0.012  H10  SK5  30  
SK5  H11  H11  H  0  1  N  N  N  47.780  156.863  31.322  -5.698   1.724  -0.000  H11  SK5  31  
#   #
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
SK5  FAS  CAQ  SING  N  N   1  
SK5  FAR  CAQ  SING  N  N   2  
SK5  CAQ  FAT  SING  N  N   3  
SK5  CAQ  CAM  SING  N  N   4  
SK5  CAM  CAL  DOUB  Y  N   5  
SK5  CAM  CAN  SING  Y  N   6  
SK5  CAL  CAK  SING  Y  N   7  
SK5  CAN  CAO  DOUB  Y  N   8  
SK5  CAK  CAJ  DOUB  Y  N   9  
SK5  CAO  CAJ  SING  Y  N  10  
SK5  CAJ  CAI  SING  N  N  11  
SK5  CAI  CAH  SING  N  N  12  
SK5  CAI  OAP  DOUB  N  N  13  
SK5  CAH  CAG  DOUB  N  E  14  
SK5  CAG  CAB  SING  N  N  15  
SK5  CAA  CAB  DOUB  Y  N  16  
SK5  CAA  CAF  SING  Y  N  17  
SK5  CAB  CAC  SING  Y  N  18  
SK5  CAF  CAE  DOUB  Y  N  19  
SK5  CAC  CAD  DOUB  Y  N  20  
SK5  CAE  CAD  SING  Y  N  21  
SK5  CAK  H1   SING  N  N  22  
SK5  CAL  H2   SING  N  N  23  
SK5  CAN  H3   SING  N  N  24  
SK5  CAO  H4   SING  N  N  25  
SK5  CAH  H5   SING  N  N  26  
SK5  CAG  H6   SING  N  N  27  
SK5  CAA  H7   SING  N  N  28  
SK5  CAF  H8   SING  N  N  29  
SK5  CAE  H9   SING  N  N  30  
SK5  CAD  H10  SING  N  N  31  
SK5  CAC  H11  SING  N  N  32  
#   #
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
SK5  InChI             InChI                 1.03   "InChI=1S/C16H11F3O/c17-16(18,19)14-9-7-13(8-10-14)15(20)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+"  
SK5  InChIKey          InChI                 1.03   KXJRYNOBBVODML-IZZDOVSWSA-N  
SK5  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)c1ccc(cc1)C(=O)\C=C\c2ccccc2"  
SK5  SMILES            CACTVS                3.385  "FC(F)(F)c1ccc(cc1)C(=O)C=Cc2ccccc2"  
SK5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)/C=C/C(=O)c2ccc(cc2)C(F)(F)F"  
SK5  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C=CC(=O)c2ccc(cc2)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          SK5
_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       "(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SK5
_pdbx_chem_comp_synonyms.name        "(~{E})-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one"
_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
SK5  "Create component"  2020-11-23  PDBE  
SK5  "Initial release"   2021-11-03  RCSB  
##
