data_SKB
#

_chem_comp.id                                   SKB
_chem_comp.name                                 "(E)-3-phenyl-1-(3-(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-[3-(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                    SKB
_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       7B0V
_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
SKB  FAR  F1   F  0  1  N  N  N  47.163  160.090  30.885  -5.009   0.441  -1.323  FAR  SKB   1  
SKB  CAQ  C1   C  0  1  N  N  N  47.579  159.013  31.509  -4.585   0.252  -0.003  CAQ  SKB   2  
SKB  FAS  F2   F  0  1  N  N  N  47.791  159.327  32.781  -4.557   1.484   0.659  FAS  SKB   3  
SKB  FAT  F3   F  0  1  N  N  N  46.676  158.118  31.404  -5.470  -0.610   0.652  FAT  SKB   4  
SKB  CAN  C2   C  0  1  Y  N  N  48.807  158.515  30.824  -3.203  -0.350  -0.001  CAN  SKB   5  
SKB  CAO  C3   C  0  1  Y  N  N  48.880  157.207  30.375  -2.095   0.471   0.003  CAO  SKB   6  
SKB  CAM  C4   C  0  1  Y  N  N  49.835  159.412  30.601  -3.049  -1.725   0.002  CAM  SKB   7  
SKB  CAL  C5   C  0  1  Y  N  N  50.959  158.938  29.936  -1.785  -2.286   0.004  CAL  SKB   8  
SKB  CAK  C6   C  0  1  Y  N  N  51.040  157.621  29.489  -0.668  -1.477   0.004  CAK  SKB   9  
SKB  CAJ  C7   C  0  1  Y  N  N  49.995  156.727  29.695  -0.816  -0.089   0.005  CAJ  SKB  10  
SKB  CAI  C8   C  0  1  N  N  N  50.053  155.378  29.270   0.378   0.786   0.005  CAI  SKB  11  
SKB  OAP  O1   O  0  1  N  N  N  49.375  154.492  29.758   0.245   1.996   0.006  OAP  SKB  12  
SKB  CAH  C9   C  0  1  N  N  N  51.001  155.006  28.171   1.716   0.196   0.002  CAH  SKB  13  
SKB  CAG  C10  C  0  1  N  N  N  51.132  153.572  27.671   2.805   0.995   0.002  CAG  SKB  14  
SKB  CAB  C11  C  0  1  Y  N  N  51.983  153.272  26.585   4.152   0.402  -0.001  CAB  SKB  15  
SKB  CAA  C12  C  0  1  Y  N  N  52.565  154.264  25.767   5.283   1.225  -0.002  CAA  SKB  16  
SKB  CAF  C13  C  0  1  Y  N  N  53.417  153.915  24.726   6.541   0.662  -0.004  CAF  SKB  17  
SKB  CAE  C14  C  0  1  Y  N  N  53.641  152.582  24.440   6.687  -0.715  -0.005  CAE  SKB  18  
SKB  CAD  C15  C  0  1  Y  N  N  53.025  151.605  25.210   5.573  -1.536  -0.004  CAD  SKB  19  
SKB  CAC  C16  C  0  1  Y  N  N  52.200  151.938  26.286   4.308  -0.988   0.003  CAC  SKB  20  
SKB  H1   H1   H  0  1  N  N  N  48.049  156.542  30.558  -2.216   1.544   0.005  H1   SKB  21  
SKB  H2   H2   H  0  1  N  N  N  49.767  160.438  30.930  -3.920  -2.364   0.002  H2   SKB  22  
SKB  H3   H3   H  0  1  N  N  N  51.789  159.606  29.762  -1.671  -3.360   0.007  H3   SKB  23  
SKB  H4   H4   H  0  1  N  N  N  51.929  157.289  28.974   0.319  -1.916   0.005  H4   SKB  24  
SKB  H5   H5   H  0  1  N  N  N  51.609  155.776  27.720   1.833  -0.877   0.001  H5   SKB  25  
SKB  H6   H6   H  0  1  N  N  N  50.572  152.782  28.149   2.688   2.068   0.003  H6   SKB  26  
SKB  H7   H7   H  0  1  N  N  N  52.346  155.305  25.952   5.170   2.299  -0.001  H7   SKB  27  
SKB  H8   H8   H  0  1  N  N  N  53.902  154.683  24.142   7.415   1.296  -0.005  H8   SKB  28  
SKB  H9   H9   H  0  1  N  N  N  54.290  152.302  23.624   7.675  -1.150  -0.007  H9   SKB  29  
SKB  H10  H10  H  0  1  N  N  N  53.188  150.564  24.971   5.695  -2.609  -0.006  H10  SKB  30  
SKB  H11  H11  H  0  1  N  N  N  51.736  151.163  26.879   3.440  -1.631   0.003  H11  SKB  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
SKB  CAE  CAF  DOUB  Y  N   1  
SKB  CAE  CAD  SING  Y  N   2  
SKB  CAF  CAA  SING  Y  N   3  
SKB  CAD  CAC  DOUB  Y  N   4  
SKB  CAA  CAB  DOUB  Y  N   5  
SKB  CAC  CAB  SING  Y  N   6  
SKB  CAB  CAG  SING  N  N   7  
SKB  CAG  CAH  DOUB  N  E   8  
SKB  CAH  CAI  SING  N  N   9  
SKB  CAI  CAJ  SING  N  N  10  
SKB  CAI  OAP  DOUB  N  N  11  
SKB  CAK  CAJ  DOUB  Y  N  12  
SKB  CAK  CAL  SING  Y  N  13  
SKB  CAJ  CAO  SING  Y  N  14  
SKB  CAL  CAM  DOUB  Y  N  15  
SKB  CAO  CAN  DOUB  Y  N  16  
SKB  CAM  CAN  SING  Y  N  17  
SKB  CAN  CAQ  SING  N  N  18  
SKB  FAR  CAQ  SING  N  N  19  
SKB  FAT  CAQ  SING  N  N  20  
SKB  CAQ  FAS  SING  N  N  21  
SKB  CAO  H1   SING  N  N  22  
SKB  CAM  H2   SING  N  N  23  
SKB  CAL  H3   SING  N  N  24  
SKB  CAK  H4   SING  N  N  25  
SKB  CAH  H5   SING  N  N  26  
SKB  CAG  H6   SING  N  N  27  
SKB  CAA  H7   SING  N  N  28  
SKB  CAF  H8   SING  N  N  29  
SKB  CAE  H9   SING  N  N  30  
SKB  CAD  H10  SING  N  N  31  
SKB  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
SKB  InChI             InChI                 1.03   "InChI=1S/C16H11F3O/c17-16(18,19)14-8-4-7-13(11-14)15(20)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+"  
SKB  InChIKey          InChI                 1.03   PBGSCTPDAVCTBJ-MDZDMXLPSA-N  
SKB  SMILES_CANONICAL  CACTVS                3.385  "FC(F)(F)c1cccc(c1)C(=O)/C=C/c2ccccc2"  
SKB  SMILES            CACTVS                3.385  "FC(F)(F)c1cccc(c1)C(=O)C=Cc2ccccc2"  
SKB  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)/C=C/C(=O)c2cccc(c2)C(F)(F)F"  
SKB  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C=CC(=O)c2cccc(c2)C(F)(F)F"  
#
_pdbx_chem_comp_identifier.comp_id          SKB
_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-[3-(trifluoromethyl)phenyl]prop-2-en-1-one"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SKB
_pdbx_chem_comp_synonyms.name        "(~{E})-3-phenyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one"
_pdbx_chem_comp_synonyms.provenance  ?
_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
SKB  "Create component"  2020-11-23  PDBE  
SKB  "Initial release"   2021-11-03  RCSB  
##
