data_QPK
#

_chem_comp.id                                   QPK
_chem_comp.name                                 "3-chloranyl-2,6-bis(fluoranyl)phenol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H3 Cl F2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-17
_chem_comp.pdbx_modified_date                   2021-07-23
_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                       164.537
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QPK
_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       6ZT2
_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
QPK  C1  C1   C   0  1  Y  N  N  -8.271  30.833  -11.754   0.435   1.666   0.008  C1  QPK   1  
QPK  C2  C2   C   0  1  Y  N  N  -8.672  31.468  -12.918   1.045   0.424   0.001  C2  QPK   2  
QPK  C3  C3   C   0  1  Y  N  N  -8.411  32.812  -13.092   0.274  -0.726  -0.010  C3  QPK   3  
QPK  C4  C4   C   0  1  Y  N  N  -7.770  33.563  -12.114  -1.111  -0.632  -0.013  C4  QPK   4  
QPK  C5  C5   C   0  1  Y  N  N  -7.406  32.892  -10.953  -1.719   0.616  -0.006  C5  QPK   5  
QPK  C   C6   C   0  1  Y  N  N  -7.630  31.549  -10.760  -0.944   1.762   0.005  C   QPK   6  
QPK  O   O1   O   0  1  N  N  N  -7.543  34.887  -12.285  -1.871  -1.760  -0.025  O   QPK   7  
QPK  F   F1   F   0  1  N  N  N  -6.871  33.625   -9.953  -3.067   0.712  -0.009  F   QPK   8  
QPK  F1  F2   F   0  1  N  N  N  -8.786  33.413  -14.237   0.869  -1.939  -0.018  F1  QPK   9  
QPK  CL  CL1  CL  0  0  N  N  N  -9.549  30.603  -14.137   2.777   0.307   0.005  CL  QPK  10  
QPK  H1  H1   H   0  1  N  N  N  -8.459  29.778  -11.623   1.038   2.562   0.021  H1  QPK  11  
QPK  H2  H2   H   0  1  N  N  N  -7.311  31.063   -9.850  -1.416   2.733   0.015  H2  QPK  12  
QPK  H3  H3   H   0  1  N  N  N  -7.098  35.234  -11.521  -2.093  -2.093   0.855  H3  QPK  13  
#   #
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
QPK  F1  C3  SING  N  N   1  
QPK  CL  C2  SING  N  N   2  
QPK  C3  C2  DOUB  Y  N   3  
QPK  C3  C4  SING  Y  N   4  
QPK  C2  C1  SING  Y  N   5  
QPK  O   C4  SING  N  N   6  
QPK  C4  C5  DOUB  Y  N   7  
QPK  C1  C   DOUB  Y  N   8  
QPK  C5  C   SING  Y  N   9  
QPK  C5  F   SING  N  N  10  
QPK  C1  H1  SING  N  N  11  
QPK  C   H2  SING  N  N  12  
QPK  O   H3  SING  N  N  13  
#   #
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
QPK  InChI             InChI                 1.03   "InChI=1S/C6H3ClF2O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H"  
QPK  InChIKey          InChI                 1.03   CCLYWHXHYLQWQK-UHFFFAOYSA-N  
QPK  SMILES_CANONICAL  CACTVS                3.385  "Oc1c(F)ccc(Cl)c1F"  
QPK  SMILES            CACTVS                3.385  "Oc1c(F)ccc(Cl)c1F"  
QPK  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1F)O)F)Cl"  
QPK  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(c(c1F)O)F)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          QPK
_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       "3-chloranyl-2,6-bis(fluoranyl)phenol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QPK  "Create component"  2020-07-17  PDBE  
QPK  "Initial release"   2021-07-28  RCSB  
##
