data_QY1
#

_chem_comp.id                                   QY1
_chem_comp.name                                 "(2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H23 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-14
_chem_comp.pdbx_modified_date                   2020-11-27
_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                       361.434
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QY1
_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       6VGC
_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
QY1  C7   C1   C  0  1  Y  N  N   5.471   7.958  64.625  -6.517  -0.038   1.827  C7   QY1   1  
QY1  C6   C2   C  0  1  Y  N  N   3.655  14.212  62.712   2.128  -0.473   0.601  C6   QY1   2  
QY1  C1   C3   C  0  1  Y  N  N   3.991   6.272  63.740  -8.305   0.273   0.260  C1   QY1   3  
QY1  C5   C4   C  0  1  Y  N  N   4.252  15.472  60.739   2.344  -0.178  -1.767  C5   QY1   4  
QY1  C4   C5   C  0  1  Y  N  N   4.650   8.873  61.158  -5.123   0.285  -1.599  C4   QY1   5  
QY1  C3   C6   C  0  1  Y  N  N   3.949   6.957  62.528  -7.435   0.337  -0.785  C3   QY1   6  
QY1  C2   C7   C  0  1  Y  N  N   4.752   6.773  64.789  -7.846   0.086   1.562  C2   QY1   7  
QY1  C8   C8   C  0  1  Y  N  N   5.252  14.545  60.445   0.971  -0.075  -1.882  C8   QY1   8  
QY1  C9   C9   C  0  1  Y  N  N   4.655  13.283  62.418   0.755  -0.364   0.492  C9   QY1   9  
QY1  C10  C10  C  0  1  Y  N  N   5.377  10.051  61.025  -3.798   0.160  -1.294  C10  QY1  10  
QY1  C11  C11  C  0  1  Y  N  N   4.672   8.151  62.362  -6.056   0.224  -0.547  C11  QY1  11  
QY1  C12  C12  C  0  1  Y  N  N   3.454  15.307  61.871   2.922  -0.377  -0.527  C12  QY1  12  
QY1  C13  C13  C  0  1  Y  N  N   5.445   8.662  63.423  -5.587   0.028   0.776  C13  QY1  13  
QY1  C14  C14  C  0  1  Y  N  N   5.453  13.451  61.285   0.173  -0.165  -0.751  C14  QY1  14  
QY1  C15  C15  C  0  1  Y  N  N   6.102  10.468  62.122  -3.404  -0.031   0.029  C15  QY1  15  
QY1  C16  C16  C  0  1  N  N  N   2.543  17.003  63.537   4.777  -1.831   0.180  C16  QY1  16  
QY1  C17  C17  C  0  1  N  N  N  -1.286  16.709  61.459   6.933   2.080   0.593  C17  QY1  17  
QY1  C18  C18  C  0  1  N  N  N  -0.884  15.649  60.433   5.649   2.934   0.580  C18  QY1  18  
QY1  C19  C19  C  0  1  N  N  N  -0.083  16.902  62.381   6.483   0.609   0.549  C19  QY1  19  
QY1  C20  C20  C  0  1  N  N  N   0.635  15.563  60.512   4.586   2.013  -0.069  C20  QY1  20  
QY1  C21  C21  C  0  1  N  N  N   0.947  15.845  61.978   4.941   0.621   0.511  C21  QY1  21  
QY1  C22  C22  C  0  1  N  N  N   6.909  11.732  62.053  -1.937  -0.166   0.345  C22  QY1  22  
QY1  C23  C23  C  0  1  N  N  R   2.368  16.337  62.175   4.420  -0.489  -0.405  C23  QY1  23  
QY1  N24  N1   N  0  1  Y  N  N   6.142   9.805  63.299  -4.276  -0.092   1.006  N24  QY1  24  
QY1  O25  O1   O  0  1  N  N  N   3.020  18.112  63.722   3.905  -2.617   0.467  O25  QY1  25  
QY1  O26  O2   O  0  1  N  N  N   2.102  16.226  64.559   6.064  -2.155   0.381  O26  QY1  26  
QY1  O27  O3   O  0  1  N  N  N   6.427  12.549  60.990  -1.178  -0.064  -0.861  O27  QY1  27  
QY1  H1   H1   H  0  1  N  N  N   6.060   8.337  65.447  -6.178  -0.183   2.843  H1   QY1  28  
QY1  H2   H2   H  0  1  N  N  N   3.038  14.083  63.589   2.582  -0.628   1.569  H2   QY1  29  
QY1  H3   H3   H  0  1  N  N  N   3.434   5.355  63.864  -9.366   0.368   0.077  H3   QY1  30  
QY1  H4   H4   H  0  1  N  N  N   4.095  16.320  60.088   2.966  -0.105  -2.647  H4   QY1  31  
QY1  H5   H5   H  0  1  N  N  N   4.063   8.510  60.327  -5.446   0.420  -2.621  H5   QY1  32  
QY1  H6   H6   H  0  1  N  N  N   3.358   6.569  61.712  -7.802   0.482  -1.790  H6   QY1  33  
QY1  H7   H7   H  0  1  N  N  N   4.787   6.246  65.731  -8.557   0.039   2.374  H7   QY1  34  
QY1  H8   H8   H  0  1  N  N  N   5.869  14.675  59.568   0.520   0.080  -2.851  H8   QY1  35  
QY1  H9   H9   H  0  1  N  N  N   4.811  12.434  63.067   0.136  -0.435   1.374  H9   QY1  36  
QY1  H10  H10  H  0  1  N  N  N   5.374  10.614  60.104  -3.056   0.202  -2.078  H10  QY1  37  
QY1  H11  H11  H  0  1  N  N  N  -1.531  17.654  60.952   7.543   2.310  -0.280  H11  QY1  38  
QY1  H12  H12  H  0  1  N  N  N  -2.157  16.366  62.038   7.499   2.270   1.505  H12  QY1  39  
QY1  H13  H13  H  0  1  N  N  N  -1.200  15.951  59.424   5.355   3.197   1.597  H13  QY1  40  
QY1  H14  H14  H  0  1  N  N  N  -1.338  14.679  60.684   5.793   3.832  -0.021  H14  QY1  41  
QY1  H15  H15  H  0  1  N  N  N   0.337  17.910  62.252   6.875   0.125  -0.346  H15  QY1  42  
QY1  H16  H16  H  0  1  N  N  N  -0.382  16.761  63.430   6.831   0.085   1.439  H16  QY1  43  
QY1  H17  H17  H  0  1  N  N  N   0.985  14.561  60.224   3.581   2.311   0.231  H17  QY1  44  
QY1  H18  H18  H  0  1  N  N  N   1.103  16.316  59.861   4.684   2.016  -1.154  H18  QY1  45  
QY1  H19  H19  H  0  1  N  N  N   0.786  14.932  62.570   4.532   0.510   1.515  H19  QY1  46  
QY1  H20  H20  H  0  1  N  N  N   7.965  11.483  61.873  -1.638   0.628   1.030  H20  QY1  47  
QY1  H21  H21  H  0  1  N  N  N   6.818  12.277  63.004  -1.753  -1.135   0.810  H21  QY1  48  
QY1  H22  H22  H  0  1  N  N  N   2.509  17.139  61.435   4.873  -0.390  -1.391  H22  QY1  49  
QY1  H23  H23  H  0  1  N  N  N   2.229  16.683  65.382   6.244  -3.027   0.758  H23  QY1  50  
#   #
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
QY1  C18  C20  SING  N  N   1  
QY1  C18  C17  SING  N  N   2  
QY1  C8   C5   DOUB  Y  N   3  
QY1  C8   C14  SING  Y  N   4  
QY1  C20  C21  SING  N  N   5  
QY1  C5   C12  SING  Y  N   6  
QY1  O27  C14  SING  N  N   7  
QY1  O27  C22  SING  N  N   8  
QY1  C10  C4   DOUB  Y  N   9  
QY1  C10  C15  SING  Y  N  10  
QY1  C4   C11  SING  Y  N  11  
QY1  C14  C9   DOUB  Y  N  12  
QY1  C17  C19  SING  N  N  13  
QY1  C12  C23  SING  N  N  14  
QY1  C12  C6   DOUB  Y  N  15  
QY1  C21  C23  SING  N  N  16  
QY1  C21  C19  SING  N  N  17  
QY1  C22  C15  SING  N  N  18  
QY1  C15  N24  DOUB  Y  N  19  
QY1  C23  C16  SING  N  N  20  
QY1  C11  C3   DOUB  Y  N  21  
QY1  C11  C13  SING  Y  N  22  
QY1  C9   C6   SING  Y  N  23  
QY1  C3   C1   SING  Y  N  24  
QY1  N24  C13  SING  Y  N  25  
QY1  C13  C7   DOUB  Y  N  26  
QY1  C16  O25  DOUB  N  N  27  
QY1  C16  O26  SING  N  N  28  
QY1  C1   C2   DOUB  Y  N  29  
QY1  C7   C2   SING  Y  N  30  
QY1  C7   H1   SING  N  N  31  
QY1  C6   H2   SING  N  N  32  
QY1  C1   H3   SING  N  N  33  
QY1  C5   H4   SING  N  N  34  
QY1  C4   H5   SING  N  N  35  
QY1  C3   H6   SING  N  N  36  
QY1  C2   H7   SING  N  N  37  
QY1  C8   H8   SING  N  N  38  
QY1  C9   H9   SING  N  N  39  
QY1  C10  H10  SING  N  N  40  
QY1  C17  H11  SING  N  N  41  
QY1  C17  H12  SING  N  N  42  
QY1  C18  H13  SING  N  N  43  
QY1  C18  H14  SING  N  N  44  
QY1  C19  H15  SING  N  N  45  
QY1  C19  H16  SING  N  N  46  
QY1  C20  H17  SING  N  N  47  
QY1  C20  H18  SING  N  N  48  
QY1  C21  H19  SING  N  N  49  
QY1  C22  H20  SING  N  N  50  
QY1  C22  H21  SING  N  N  51  
QY1  C23  H22  SING  N  N  52  
QY1  O26  H23  SING  N  N  53  
#   #
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
QY1  SMILES            ACDLabs               12.01  "c1cccc2ccc(nc12)COc3ccc(cc3)C(C(=O)O)C4CCCC4"  
QY1  InChI             InChI                 1.03   "InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1"  
QY1  InChIKey          InChI                 1.03   ZEYYDOLCHFETHQ-JOCHJYFZSA-N  
QY1  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)[C@H](C1CCCC1)c2ccc(OCc3ccc4ccccc4n3)cc2"  
QY1  SMILES            CACTVS                3.385  "OC(=O)[CH](C1CCCC1)c2ccc(OCc3ccc4ccccc4n3)cc2"  
QY1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)ccc(n2)COc3ccc(cc3)[C@@H](C4CCCC4)C(=O)O"  
QY1  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(C4CCCC4)C(=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
QY1  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R)-cyclopentyl{4-[(quinolin-2-yl)methoxy]phenyl}acetic acid"  
QY1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R})-2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)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
QY1  "Create component"  2020-01-14  RCSB  
QY1  "Initial release"   2020-12-02  RCSB  
##
