data_KR7
#

_chem_comp.id                                   KR7
_chem_comp.name                                 "(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H15 Cl F3 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-08
_chem_comp.pdbx_modified_date                   2019-05-03
_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                       405.798
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KR7
_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       6NJJ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
KR7  C8   C1   C   0  1  N  N  N   5.451  -13.197  47.531   1.112  -0.513   2.112  C8   KR7   1  
KR7  C9   C2   C   0  1  Y  N  N   5.714  -13.411  49.026  -0.111  -0.861   1.302  C9   KR7   2  
KR7  C10  C3   C   0  1  Y  N  N   6.993  -13.149  49.552  -0.340  -2.165   0.888  C10  KR7   3  
KR7  C11  C4   C   0  1  Y  N  N   7.244  -13.374  50.903  -1.471  -2.453   0.147  C11  KR7   4  
KR7  C12  C5   C   0  1  N  N  N   8.605  -13.137  51.479  -1.724  -3.868  -0.305  C12  KR7   5  
KR7  C7   C6   C   0  1  Y  N  N   3.969  -12.911  47.242   2.240  -0.143   1.184  C7   KR7   6  
KR7  C2   C7   C   0  1  Y  N  N   1.286  -12.303  46.821   4.310   0.535  -0.519  C2   KR7   7  
KR7  C3   C8   C   0  1  Y  N  N   1.744  -13.623  46.645   4.148  -0.777  -0.117  C3   KR7   8  
KR7  C6   C9   C   0  1  Y  N  N   3.504  -11.617  47.438   2.410   1.172   0.791  C6   KR7   9  
KR7  C4   C10  C   0  1  Y  N  N   3.070  -13.929  46.843   3.109  -1.117   0.730  C4   KR7  10  
KR7  C5   C11  C   0  1  Y  N  N   2.167  -11.321  47.205   3.445   1.511  -0.060  C5   KR7  11  
KR7  O1   O1   O   0  1  N  N  N   0.018  -12.276  44.226   6.620   1.206   0.569  O1   KR7  12  
KR7  C13  C12  C   0  1  Y  N  N   5.051  -14.057  51.254  -2.151  -0.248   0.211  C13  KR7  13  
KR7  C14  C13  C   0  1  Y  N  N   4.058  -14.562  52.211  -3.147   0.785  -0.169  C14  KR7  14  
KR7  C1   C14  C   0  1  N  N  N  -0.178  -11.922  46.607   5.438   0.905  -1.447  C1   KR7  15  
KR7  C15  C15  C   0  1  Y  N  N   3.857  -13.869  53.383  -4.265   0.434  -0.923  C15  KR7  16  
KR7  C16  C16  C   0  1  Y  N  N   2.927  -14.319  54.295  -5.188   1.398  -1.274  C16  KR7  17  
KR7  C18  C17  C   0  1  Y  N  N   2.491  -16.203  52.949  -3.896   3.066  -0.131  C18  KR7  18  
KR7  C20  C18  C   0  1  Y  N  N   4.725  -13.888  49.880  -1.034   0.113   0.960  C20  KR7  19  
KR7  C17  C19  C   0  1  Y  N  N   2.267  -15.504  54.074  -5.005   2.711  -0.880  C17  KR7  20  
KR7  C19  C20  C   0  1  Y  N  N   3.379  -15.740  51.982  -2.969   2.107   0.231  C19  KR7  21  
KR7  C    C21  C   0  1  N  N  N  -0.721  -12.241  45.221   6.661   1.253  -0.638  C    KR7  22  
KR7  O    O2   O   0  1  N  N  N  -2.049  -12.503  45.055   7.795   1.616  -1.258  O    KR7  23  
KR7  N    N1   N   0  1  Y  N  N   6.275  -13.818  51.717  -2.331  -1.506  -0.170  N    KR7  24  
KR7  F2   F1   F   0  1  N  N  N   9.109  -12.103  50.883  -0.502  -4.524  -0.491  F2   KR7  25  
KR7  F1   F2   F   0  1  N  N  N   8.595  -12.957  52.779  -2.471  -4.541   0.667  F1   KR7  26  
KR7  F    F3   F   0  1  N  N  N   9.308  -14.202  51.274  -2.433  -3.853  -1.511  F    KR7  27  
KR7  CL   CL1  CL  0  0  N  N  N   1.590  -17.692  52.685  -3.673   4.716   0.359  CL   KR7  28  
KR7  H1   H1   H   0  1  N  N  N   5.751  -14.103  46.984   0.887   0.331   2.764  H1   KR7  29  
KR7  H2   H2   H   0  1  N  N  N   6.052  -12.344  47.183   1.404  -1.372   2.715  H2   KR7  30  
KR7  H3   H3   H   0  1  N  N  N   7.777  -12.775  48.910   0.359  -2.948   1.142  H3   KR7  31  
KR7  H4   H4   H   0  1  N  N  N   1.051  -14.398  46.353   4.824  -1.539  -0.475  H4   KR7  32  
KR7  H5   H5   H   0  1  N  N  N   4.180  -10.843  47.771   1.734   1.934   1.150  H5   KR7  33  
KR7  H6   H6   H   0  1  N  N  N   3.423  -14.939  46.695   2.977  -2.144   1.036  H6   KR7  34  
KR7  H7   H7   H   0  1  N  N  N   1.816  -10.307  47.327   3.572   2.536  -0.374  H7   KR7  35  
KR7  H8   H8   H   0  1  N  N  N  -0.278  -10.839  46.774   5.663   0.062  -2.100  H8   KR7  36  
KR7  H9   H9   H   0  1  N  N  N  -0.785  -12.465  47.346   5.145   1.764  -2.051  H9   KR7  37  
KR7  H10  H10  H   0  1  N  N  N   4.427  -12.975  53.587  -4.409  -0.591  -1.232  H10  KR7  38  
KR7  H11  H11  H   0  1  N  N  N   2.717  -13.741  55.183  -6.055   1.126  -1.859  H11  KR7  39  
KR7  H12  H12  H   0  1  N  N  N   3.738  -14.123  49.510  -0.889   1.137   1.269  H12  KR7  40  
KR7  H13  H13  H   0  1  N  N  N   1.566  -15.874  54.807  -5.727   3.463  -1.161  H13  KR7  41  
KR7  H14  H14  H   0  1  N  N  N   3.533  -16.294  51.068  -2.106   2.384   0.819  H14  KR7  42  
KR7  H15  H15  H   0  1  N  N  N  -2.224  -12.686  44.139   8.553   1.830  -0.697  H15  KR7  43  
#   #
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
KR7  O1   C    DOUB  N  N   1  
KR7  O    C    SING  N  N   2  
KR7  C    C1   SING  N  N   3  
KR7  C1   C2   SING  N  N   4  
KR7  C3   C2   DOUB  Y  N   5  
KR7  C3   C4   SING  Y  N   6  
KR7  C2   C5   SING  Y  N   7  
KR7  C4   C7   DOUB  Y  N   8  
KR7  C5   C6   DOUB  Y  N   9  
KR7  C7   C6   SING  Y  N  10  
KR7  C7   C8   SING  N  N  11  
KR7  C8   C9   SING  N  N  12  
KR7  C9   C10  DOUB  Y  N  13  
KR7  C9   C20  SING  Y  N  14  
KR7  C10  C11  SING  Y  N  15  
KR7  C20  C13  DOUB  Y  N  16  
KR7  F2   C12  SING  N  N  17  
KR7  C11  C12  SING  N  N  18  
KR7  C11  N    DOUB  Y  N  19  
KR7  C13  N    SING  Y  N  20  
KR7  C13  C14  SING  N  N  21  
KR7  F    C12  SING  N  N  22  
KR7  C12  F1   SING  N  N  23  
KR7  C19  C14  DOUB  Y  N  24  
KR7  C19  C18  SING  Y  N  25  
KR7  C14  C15  SING  Y  N  26  
KR7  CL   C18  SING  N  N  27  
KR7  C18  C17  DOUB  Y  N  28  
KR7  C15  C16  DOUB  Y  N  29  
KR7  C17  C16  SING  Y  N  30  
KR7  C8   H1   SING  N  N  31  
KR7  C8   H2   SING  N  N  32  
KR7  C10  H3   SING  N  N  33  
KR7  C3   H4   SING  N  N  34  
KR7  C6   H5   SING  N  N  35  
KR7  C4   H6   SING  N  N  36  
KR7  C5   H7   SING  N  N  37  
KR7  C1   H8   SING  N  N  38  
KR7  C1   H9   SING  N  N  39  
KR7  C15  H10  SING  N  N  40  
KR7  C16  H11  SING  N  N  41  
KR7  C20  H12  SING  N  N  42  
KR7  C17  H13  SING  N  N  43  
KR7  C19  H14  SING  N  N  44  
KR7  O    H15  SING  N  N  45  
#   #
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
KR7  SMILES            ACDLabs               12.01  "C(c2cc(C(F)(F)F)nc(c1cccc(c1)Cl)c2)c3ccc(cc3)CC(=O)O"  
KR7  InChI             InChI                 1.03   "InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)"  
KR7  InChIKey          InChI                 1.03   LTSUMTMGJHPGFX-UHFFFAOYSA-N  
KR7  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1"  
KR7  SMILES            CACTVS                3.385  "OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1"  
KR7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O"  
KR7  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
KR7  "SYSTEMATIC NAME"  ACDLabs               12.01  "(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid"  
KR7  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl]phenyl]ethanoic 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
KR7  "Create component"  2019-01-08  RCSB  
KR7  "Initial release"   2019-05-08  RCSB  
##
